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resolve all quacc/prefect flow futures to data make prefect happy (#… #1

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Commits on Sep 12, 2024

  1. resolve all quacc/prefect flow futures to data make prefect happy (Qu… 

    …antum-Accelerators#2460)

## Summary of Changes

Prefect3 now requires all jobs to be resolved before a flow exits. If
you return a job that is still running, this causes warnings and
problems.

Also, return futures/states is good in that you can avoid passing around
data until it's needed, but annoying in that you may ended up with
complex structures that have prefect futures embedded inside them.

This PR introduces a function `resolve_futures_to_results` modeled on
the prefect function `resolve_futures_to_states` that will recursively
crawl python collections and resolve any futures to their final results.
This function is called on any results that are returned by a quacc flow
so that they are properly resolved before the flow finishes.

### Requirements

- [x] My PR is focused on a [single feature addition or
bugfix](https://docs.github.com/en/pull-requests/collaborating-with-pull-requests/getting-started/best-practices-for-pull-requests#write-small-prs).
- [x] My PR has relevant, comprehensive [unit
tests](https://quantum-accelerators.github.io/quacc/dev/contributing.html#unit-tests).
- [x] My PR is on a [custom
branch](https://docs.github.com/en/pull-requests/collaborating-with-pull-requests/proposing-changes-to-your-work-with-pull-requests/creating-and-deleting-branches-within-your-repository)
(i.e. is _not_ named `main`).

### Example code

```
import time

from quacc import flow, job


@job
def slow_math():
    # An independent piece of work that might take a while
    time.sleep(2)
    return 5


@flow()
def math_flow():
    return slow_math()


@flow()
def double_flow():
    a = math_flow()
    b = math_flow()
    return a + b


math_flow()
double_flow()
```

Before these patches, prefect would throw warnings about how tasks were
not being resolved within flows. After, each flow finishes cleanly.

---------

Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
    @zulissimeta @pre-commit-ci
    zulissimeta and pre-commit-ci[bot] authored Sep 12, 2024
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Commits on Sep 17, 2024

  1. add line split for potcar_symbols (Quantum-Accelerators#2463) 

    @Andrew-S-Rosen I found the problem. It is not `emmet-core` or
`pymargen` version issue. `input_set.potcar` needs line splitting
similar to what is done at [line
424](https://github.com/chiang-yuan/quacc/blob/ea34aa63b76d7cdd3c1eed0d674827dd04a16337/src/quacc/calculators/vasp/params.py#L424)

I tested the vasp workflow locally and didn't run into any errors

This will close issue Quantum-Accelerators#2457 and close
materialsproject/atomate2#984

---------

Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Co-authored-by: Andrew S. Rosen <[email protected]>
    @chiang-yuan @pre-commit-ci @Andrew-S-Rosen
    3 people authored Sep 17, 2024
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  2. Update atomate2 pin in pyproject.toml (Quantum-Accelerators#2464)

    @Andrew-S-Rosen
    Andrew-S-Rosen authored Sep 17, 2024
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  3. Bump jobflow-remote from 0.1.3 to 0.1.4 (Quantum-Accelerators#2466) 

    Bumps [jobflow-remote](https://github.com/Matgenix/jobflow-remote) from
0.1.3 to 0.1.4.
<details>
<summary>Release notes</summary>
<p><em>Sourced from <a
href="https://github.com/Matgenix/jobflow-remote/releases">jobflow-remote's
releases</a>.</em></p>
<blockquote>
<h2>v0.1.4</h2>
<p>Bug fix release. See PR <a
href="https://redirect.github.com/Matgenix/jobflow-remote/pull/177">Matgenix/jobflow-remote#177</a>
for details. Prevents insertion of jobs/flows with the same uuid.
Users of previous versions are encouraged to upgrade and run <code>jf
admin index rebuild</code> to regenerate the indexes in the queue
collection.</p>
<h1>Changelog</h1>
<h2><a
href="https://github.com/Matgenix/jobflow-remote/tree/v0.1.4">v0.1.4</a>
(2024-09-13)</h2>
<p><a
href="https://github.com/Matgenix/jobflow-remote/compare/v0.1.3...v0.1.4">Full
Changelog</a></p>
<p><strong>Closed issues:</strong></p>
<ul>
<li>Remote errors in interactive mode when larger workflows are run <a
href="https://redirect.github.com/Matgenix/jobflow-remote/issues/174">#174</a></li>
<li>Add <code>--query</code> (or <code>--worker</code>) flag to <code>jf
job rerun/retry</code> <a
href="https://redirect.github.com/Matgenix/jobflow-remote/issues/170">#170</a></li>
</ul>
<p><strong>Merged pull requests:</strong></p>
<ul>
<li>Bugfix: improve collection indexes to prevent duplications <a
href="https://redirect.github.com/Matgenix/jobflow-remote/pull/177">#177</a>
(<a href="https://github.com/gpetretto">gpetretto</a>)</li>
<li>Add --worker and --query option in CLI <a
href="https://redirect.github.com/Matgenix/jobflow-remote/pull/171">#171</a>
(<a href="https://github.com/gpetretto">gpetretto</a>)</li>
</ul>
<p>* <em>This Changelog was automatically generated by <a
href="https://github.com/github-changelog-generator/github-changelog-generator">github_changelog_generator</a></em></p>
</blockquote>
</details>
<details>
<summary>Changelog</summary>
<p><em>Sourced from <a
href="https://github.com/Matgenix/jobflow-remote/blob/develop/CHANGELOG.md">jobflow-remote's
changelog</a>.</em></p>
<blockquote>
<h2><a
href="https://github.com/Matgenix/jobflow-remote/tree/v0.1.4">v0.1.4</a>
(2024-09-13)</h2>
<p><a
href="https://github.com/Matgenix/jobflow-remote/compare/v0.1.3...v0.1.4">Full
Changelog</a></p>
<p><strong>Closed issues:</strong></p>
<ul>
<li>Remote errors in interactive mode when larger workflows are run <a
href="https://redirect.github.com/Matgenix/jobflow-remote/issues/174">#174</a></li>
<li>Add <code>--query</code> (or <code>--worker</code>) flag to <code>jf
job rerun/retry</code> <a
href="https://redirect.github.com/Matgenix/jobflow-remote/issues/170">#170</a></li>
</ul>
<p><strong>Merged pull requests:</strong></p>
<ul>
<li>Bugfix: improve collection indexes to prevent duplications <a
href="https://redirect.github.com/Matgenix/jobflow-remote/pull/177">#177</a>
(<a href="https://github.com/gpetretto">gpetretto</a>)</li>
<li>Add --worker and --query option in CLI <a
href="https://redirect.github.com/Matgenix/jobflow-remote/pull/171">#171</a>
(<a href="https://github.com/gpetretto">gpetretto</a>)</li>
</ul>
</blockquote>
</details>
<details>
<summary>Commits</summary>
<ul>
<li><a
href="https://github.com/Matgenix/jobflow-remote/commit/8df197923b77862035f893d58d1cf1e022869cf1"><code>8df1979</code></a>
Release v0.1.4</li>
<li><a
href="https://github.com/Matgenix/jobflow-remote/commit/479c8f2e662f13b1edfa21a374bb83a87219d608"><code>479c8f2</code></a>
Bump rich from 13.8.0 to 13.8.1</li>
<li><a
href="https://github.com/Matgenix/jobflow-remote/commit/ed6cead3f4c3efa16af5992538eb44c5b75e5e12"><code>ed6cead</code></a>
Bump pydantic from 2.8.2 to 2.9.1</li>
<li><a
href="https://github.com/Matgenix/jobflow-remote/commit/eeada99c6f7e68aa55613d459e933aff55e42410"><code>eeada99</code></a>
fix linting</li>
<li><a
href="https://github.com/Matgenix/jobflow-remote/commit/987ae25d2e1090f1d52ea4983c81aa9a0ec6b3e7"><code>987ae25</code></a>
improve message and comments</li>
<li><a
href="https://github.com/Matgenix/jobflow-remote/commit/ebd890c1e6ca0d43e2b791172f1dc1e47d98e6e8"><code>ebd890c</code></a>
improve collection indexes to prevent duplications</li>
<li><a
href="https://github.com/Matgenix/jobflow-remote/commit/90e42fdd40077380113dd4675a0b306709d2db3d"><code>90e42fd</code></a>
fix build job query</li>
<li><a
href="https://github.com/Matgenix/jobflow-remote/commit/6bc291e6dd2865003a984edfc87915b62b7fdbc5"><code>6bc291e</code></a>
--worker and --query option to filter on jobs operations</li>
<li>See full diff in <a
href="https://github.com/Matgenix/jobflow-remote/compare/v0.1.3...v0.1.4">compare
view</a></li>
</ul>
</details>
<br />


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  4. Bump parsl[monitoring] from 2024.9.2 to 2024.9.16 (Quantum-Accelerato… 

    …rs#2465)

Bumps [parsl[monitoring]](https://github.com/Parsl/parsl) from 2024.9.2
to 2024.9.16.
<details>
<summary>Commits</summary>
<ul>
<li><a
href="https://github.com/Parsl/parsl/commit/dd9150d7ac26b04eb8ff15247b1c18ce9893f79c"><code>dd9150d</code></a>
Remove broken CI status badge from README (<a
href="https://redirect.github.com/Parsl/parsl/issues/3614">#3614</a>)</li>
<li><a
href="https://github.com/Parsl/parsl/commit/9491fbb6685e81fbb6b4e7b291868f1c96d2a3f8"><code>9491fbb</code></a>
Removal of 'task_block' parameter from several launcher's docstring (<a
href="https://redirect.github.com/Parsl/parsl/issues/3613">#3613</a>)</li>
<li><a
href="https://github.com/Parsl/parsl/commit/dc7911fd58f1f8d0e2c56dc42103adad22c6e97d"><code>dc7911f</code></a>
TaskVineExecutor: write function data to temp directory (<a
href="https://redirect.github.com/Parsl/parsl/issues/3592">#3592</a>)</li>
<li><a
href="https://github.com/Parsl/parsl/commit/a3ba87a2a8f0be263ba26a4b06137242d8c3de4f"><code>a3ba87a</code></a>
Test parsl+slurm in CI (<a
href="https://redirect.github.com/Parsl/parsl/issues/3606">#3606</a>)</li>
<li><a
href="https://github.com/Parsl/parsl/commit/3a256deff0547da8e9338e5e52017033b14480cc"><code>3a256de</code></a>
Remove deprecated max_worker (<a
href="https://redirect.github.com/Parsl/parsl/issues/3605">#3605</a>)</li>
<li>See full diff in <a
href="https://github.com/Parsl/parsl/compare/2024.09.02...2024.09.16">compare
view</a></li>
</ul>
</details>
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  5. Bump prefect[dask] from 3.0.1 to 3.0.2 (Quantum-Accelerators#2469) 

    Bumps [prefect[dask]](https://github.com/PrefectHQ/prefect) from 3.0.1
to 3.0.2.
<details>
<summary>Release notes</summary>
<p><em>Sourced from <a
href="https://github.com/PrefectHQ/prefect/releases">prefect[dask]'s
releases</a>.</em></p>
<blockquote>
<h2>3.0.2: Groundlog day, tomorrow finally came</h2>
<h2>3.0.2:</h2>
<h3>New Features 🎉</h3>
<ul>
<li>Add a ResumeFlowRun automations action by <a
href="https://github.com/abrookins"><code>@​abrookins</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15269">PrefectHQ/prefect#15269</a></li>
</ul>
<h3>Enhancements ➕➕</h3>
<ul>
<li>Notification security controls by <a
href="https://github.com/cicdw"><code>@​cicdw</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15272">PrefectHQ/prefect#15272</a></li>
<li>Create <code>FilesystemLockManager</code> by <a
href="https://github.com/desertaxle"><code>@​desertaxle</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15307">PrefectHQ/prefect#15307</a></li>
<li>Concurrency limit UX enhancements: add <code>strict</code> mode by
<a href="https://github.com/cicdw"><code>@​cicdw</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15297">PrefectHQ/prefect#15297</a></li>
<li>Make <code>prefect_test_harness</code> startup timeout configurable
by <a href="https://github.com/desertaxle"><code>@​desertaxle</code></a>
in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15354">PrefectHQ/prefect#15354</a></li>
<li>Fix deployment-concurrency-limiting-GCL lifecycle management by <a
href="https://github.com/collincchoy"><code>@​collincchoy</code></a> in
<a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15365">PrefectHQ/prefect#15365</a></li>
<li><code>Runner</code> enforces
<code>Deployment.concurrency_limit</code> by <a
href="https://github.com/jeanluciano"><code>@​jeanluciano</code></a> in
<a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15085">PrefectHQ/prefect#15085</a></li>
<li>Disable HTTP2 by default by <a
href="https://github.com/zangell44"><code>@​zangell44</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15311">PrefectHQ/prefect#15311</a></li>
</ul>
<h3>Bug Fixes 🐞</h3>
<ul>
<li>Move expensive filter to AND by <a
href="https://github.com/cicdw"><code>@​cicdw</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15286">PrefectHQ/prefect#15286</a></li>
<li>Fix deep merge for existing <code>env</code> on work-pools by <a
href="https://github.com/zzstoatzz"><code>@​zzstoatzz</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15325">PrefectHQ/prefect#15325</a></li>
<li>Ensure all tags are used in concurrency limiter by <a
href="https://github.com/cicdw"><code>@​cicdw</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15349">PrefectHQ/prefect#15349</a></li>
<li>Set propagate to false for extra loggers by <a
href="https://github.com/cicdw"><code>@​cicdw</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15348">PrefectHQ/prefect#15348</a></li>
<li>Allow child transactions to access parent values set after child
transaction opens by <a
href="https://github.com/desertaxle"><code>@​desertaxle</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15342">PrefectHQ/prefect#15342</a></li>
<li>Fix resolution of implicit relative import when using
<code>safe_load_namespace</code> by <a
href="https://github.com/desertaxle"><code>@​desertaxle</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15358">PrefectHQ/prefect#15358</a></li>
<li>Correctly handles recurring automations and future events by <a
href="https://github.com/chrisguidry"><code>@​chrisguidry</code></a> in
<a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15355">PrefectHQ/prefect#15355</a></li>
</ul>
<h3>Integrations &amp; Dependencies 🤝</h3>
<ul>
<li>reintroduce job model for <code>prefect-databricks</code> by <a
href="https://github.com/zzstoatzz"><code>@​zzstoatzz</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15313">PrefectHQ/prefect#15313</a></li>
<li>Update <code>DbtCoreOperation</code> docstring by <a
href="https://github.com/zzstoatzz"><code>@​zzstoatzz</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15317">PrefectHQ/prefect#15317</a></li>
<li>Move import from <code>google</code> into import guard by <a
href="https://github.com/desertaxle"><code>@​desertaxle</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15334">PrefectHQ/prefect#15334</a></li>
<li>fix <code>S3Bucket.download_object_to_path</code> by <a
href="https://github.com/zzstoatzz"><code>@​zzstoatzz</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15293">PrefectHQ/prefect#15293</a></li>
<li>Fix issue where <code>DaskTaskRunner</code> was attempting to create
a duplicate cluster by <a
href="https://github.com/desertaxle"><code>@​desertaxle</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15341">PrefectHQ/prefect#15341</a></li>
</ul>
<h3>Development &amp; Tidiness 🧹</h3>
<ul>
<li>Add dedicated enhancements section by <a
href="https://github.com/cicdw"><code>@​cicdw</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15265">PrefectHQ/prefect#15265</a></li>
<li>Fix labeler job by <a
href="https://github.com/cicdw"><code>@​cicdw</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15114">PrefectHQ/prefect#15114</a></li>
<li>Update <code>@​prefecthq/prefect-ui-library</code> to version 3.8.2
by <a
href="https://github.com/marvin-robot"><code>@​marvin-robot</code></a>
in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15283">PrefectHQ/prefect#15283</a></li>
<li>Refactor some concurrency utilities to be sync_compatible by <a
href="https://github.com/cicdw"><code>@​cicdw</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15273">PrefectHQ/prefect#15273</a></li>
<li>Add some more nuance to labeler by <a
href="https://github.com/cicdw"><code>@​cicdw</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15288">PrefectHQ/prefect#15288</a></li>
<li>Use <code>ResultStore</code> by default for task transactions by <a
href="https://github.com/desertaxle"><code>@​desertaxle</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15264">PrefectHQ/prefect#15264</a></li>
<li>Update <code>@​prefecthq/prefect-ui-library</code> to version 3.8.3
by <a
href="https://github.com/marvin-robot"><code>@​marvin-robot</code></a>
in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15305">PrefectHQ/prefect#15305</a></li>
<li>Remove feature flag for nested task runs on the run graph by <a
href="https://github.com/pleek91"><code>@​pleek91</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15304">PrefectHQ/prefect#15304</a></li>
<li>Add deprecation warnings to all <code>RecordStore</code>
implementations by <a
href="https://github.com/desertaxle"><code>@​desertaxle</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15314">PrefectHQ/prefect#15314</a></li>
<li>Remove some ancient deprecations by <a
href="https://github.com/cicdw"><code>@​cicdw</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15310">PrefectHQ/prefect#15310</a></li>
<li>Update <code>@​prefecthq/prefect-ui-library</code> to version 3.9.1
by <a
href="https://github.com/marvin-robot"><code>@​marvin-robot</code></a>
in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15335">PrefectHQ/prefect#15335</a></li>
<li>Replace <code>RedisRecordStore</code> with
<code>RedisLockManager</code> by <a
href="https://github.com/desertaxle"><code>@​desertaxle</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15320">PrefectHQ/prefect#15320</a></li>
<li>Add deprecation warnings to results classes and methods by <a
href="https://github.com/desertaxle"><code>@​desertaxle</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15323">PrefectHQ/prefect#15323</a></li>
<li>Update <code>@​prefecthq/prefect-ui-library</code> to version 3.9.2
by <a
href="https://github.com/marvin-robot"><code>@​marvin-robot</code></a>
in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15346">PrefectHQ/prefect#15346</a></li>
<li>Update <code>@​prefecthq/prefect-ui-library</code> to version 3.9.4
by <a
href="https://github.com/marvin-robot"><code>@​marvin-robot</code></a>
in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15356">PrefectHQ/prefect#15356</a></li>
<li>Bump vue from 3.4.38 to 3.5.4 in /ui by <a
href="https://github.com/dependabot"><code>@​dependabot</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15306">PrefectHQ/prefect#15306</a></li>
<li>Bump <code>@​vitejs/plugin-vue</code> from 5.1.2 to 5.1.3 in /ui by
<a href="https://github.com/dependabot"><code>@​dependabot</code></a> in
<a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15173">PrefectHQ/prefect#15173</a></li>
<li>Bump vue-tsc from 2.0.29 to 2.1.6 in /ui by <a
href="https://github.com/dependabot"><code>@​dependabot</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15281">PrefectHQ/prefect#15281</a></li>
</ul>
<!-- raw HTML omitted -->
</blockquote>
<p>... (truncated)</p>
</details>
<details>
<summary>Commits</summary>
<ul>
<li><a
href="https://github.com/PrefectHQ/prefect/commit/c846de02f02a5bd01d55b0fa72bfe6cad59d6ccb"><code>c846de0</code></a>
Bump vue-tsc from 2.0.29 to 2.1.6 in /ui (<a
href="https://redirect.github.com/PrefectHQ/prefect/issues/15281">#15281</a>)</li>
<li><a
href="https://github.com/PrefectHQ/prefect/commit/64d0a29a20ac0c0b3f7df7b4b3f8274b65274122"><code>64d0a29</code></a>
Bump <code>@​vitejs/plugin-vue</code> from 5.1.2 to 5.1.3 in /ui (<a
href="https://redirect.github.com/PrefectHQ/prefect/issues/15173">#15173</a>)</li>
<li><a
href="https://github.com/PrefectHQ/prefect/commit/a1b3a93542816f1ba3475a6fb9d545ca2d9c2578"><code>a1b3a93</code></a>
Bump vue from 3.4.38 to 3.5.4 in /ui (<a
href="https://redirect.github.com/PrefectHQ/prefect/issues/15306">#15306</a>)</li>
<li><a
href="https://github.com/PrefectHQ/prefect/commit/072b04212b2fe4286aeaca13d658c0f80acb11e3"><code>072b042</code></a>
Fix deployment-concurrency-limiting-GCL lifecycle management (<a
href="https://redirect.github.com/PrefectHQ/prefect/issues/15365">#15365</a>)</li>
<li><a
href="https://github.com/PrefectHQ/prefect/commit/c75ee81aa74fddac4d78f5f09d299b431b541366"><code>c75ee81</code></a>
Update <code>@​prefecthq/prefect-ui-library</code> to version 3.9.4 (<a
href="https://redirect.github.com/PrefectHQ/prefect/issues/15356">#15356</a>)</li>
<li><a
href="https://github.com/PrefectHQ/prefect/commit/164d52e82476d7fb75459c2e8af82f8e0f1305c1"><code>164d52e</code></a>
Fix broken image link and update formatting in prefect-dbt (<a
href="https://redirect.github.com/PrefectHQ/prefect/issues/15367">#15367</a>)</li>
<li><a
href="https://github.com/PrefectHQ/prefect/commit/cd89a015c8c3ba2e0f9a3fa988206b5b54a88739"><code>cd89a01</code></a>
fix: move the github conditional to the appropriate level (<a
href="https://redirect.github.com/PrefectHQ/prefect/issues/15366">#15366</a>)</li>
<li><a
href="https://github.com/PrefectHQ/prefect/commit/244ebf2023d4a9a076435916bf810319071768d1"><code>244ebf2</code></a>
Correctly handles recurring automations and future events (<a
href="https://redirect.github.com/PrefectHQ/prefect/issues/15355">#15355</a>)</li>
<li><a
href="https://github.com/PrefectHQ/prefect/commit/d83da4ce33b1e238463cefe8eb71f9d1461478af"><code>d83da4c</code></a>
quote type checked value (<a
href="https://redirect.github.com/PrefectHQ/prefect/issues/15362">#15362</a>)</li>
<li><a
href="https://github.com/PrefectHQ/prefect/commit/7b68d4847c984eb783d9ddfa50bba2acc41605fd"><code>7b68d48</code></a>
Update logging.mdx to fix title display (<a
href="https://redirect.github.com/PrefectHQ/prefect/issues/15360">#15360</a>)</li>
<li>Additional commits viewable in <a
href="https://github.com/PrefectHQ/prefect/compare/3.0.1...3.0.2">compare
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  6. Bump pydantic-settings from 2.4.0 to 2.5.2 (Quantum-Accelerators#2467) 

    Bumps [pydantic-settings](https://github.com/pydantic/pydantic-settings)
from 2.4.0 to 2.5.2.
<details>
<summary>Release notes</summary>
<p><em>Sourced from <a
href="https://github.com/pydantic/pydantic-settings/releases">pydantic-settings's
releases</a>.</em></p>
<blockquote>
<h2>v2.5.2</h2>
<h2>What's Changed</h2>
<ul>
<li>Second fix for the TypeError bug introduced in 2.5 by <a
href="https://github.com/hramezani"><code>@​hramezani</code></a> in <a
href="https://redirect.github.com/pydantic/pydantic-settings/pull/396">pydantic/pydantic-settings#396</a></li>
</ul>
<p><strong>Full Changelog</strong>: <a
href="https://github.com/pydantic/pydantic-settings/compare/v2.5.1...v2.5.2">https://github.com/pydantic/pydantic-settings/compare/v2.5.1...v2.5.2</a></p>
<h2>v2.5.1</h2>
<h2>What's Changed</h2>
<ul>
<li>Fix TypeError introduced in 2.5 by <a
href="https://github.com/hramezani"><code>@​hramezani</code></a> in <a
href="https://redirect.github.com/pydantic/pydantic-settings/pull/392">pydantic/pydantic-settings#392</a></li>
</ul>
<p><strong>Full Changelog</strong>: <a
href="https://github.com/pydantic/pydantic-settings/compare/v2.5.0...v2.5.1">https://github.com/pydantic/pydantic-settings/compare/v2.5.0...v2.5.1</a></p>
<h2>v2.5.0</h2>
<h2>What's Changed</h2>
<ul>
<li>Fix a bug in nested vanila dataclass by <a
href="https://github.com/hramezani"><code>@​hramezani</code></a> in <a
href="https://redirect.github.com/pydantic/pydantic-settings/pull/357">pydantic/pydantic-settings#357</a></li>
<li>CLI Improve Docstring Help Text by <a
href="https://github.com/kschwab"><code>@​kschwab</code></a> in <a
href="https://redirect.github.com/pydantic/pydantic-settings/pull/359">pydantic/pydantic-settings#359</a></li>
<li>Cli fix default or none object help text by <a
href="https://github.com/kschwab"><code>@​kschwab</code></a> in <a
href="https://redirect.github.com/pydantic/pydantic-settings/pull/364">pydantic/pydantic-settings#364</a></li>
<li>Determine RootModel complexity from root type by <a
href="https://github.com/user1584"><code>@​user1584</code></a> in <a
href="https://redirect.github.com/pydantic/pydantic-settings/pull/344">pydantic/pydantic-settings#344</a></li>
<li>Add CLI bool flags by <a
href="https://github.com/kschwab"><code>@​kschwab</code></a> in <a
href="https://redirect.github.com/pydantic/pydantic-settings/pull/365">pydantic/pydantic-settings#365</a></li>
<li>CLI arg list whitespaces fix. by <a
href="https://github.com/kschwab"><code>@​kschwab</code></a> in <a
href="https://redirect.github.com/pydantic/pydantic-settings/pull/369">pydantic/pydantic-settings#369</a></li>
<li>Add <code>nested_model_default_partial_update</code> flag and
<code>DefaultSettingsSource</code> by <a
href="https://github.com/kschwab"><code>@​kschwab</code></a> in <a
href="https://redirect.github.com/pydantic/pydantic-settings/pull/348">pydantic/pydantic-settings#348</a></li>
<li>Parse enum fixes. by <a
href="https://github.com/kschwab"><code>@​kschwab</code></a> in <a
href="https://redirect.github.com/pydantic/pydantic-settings/pull/367">pydantic/pydantic-settings#367</a></li>
<li>Fixes CLI help text for function types by <a
href="https://github.com/kschwab"><code>@​kschwab</code></a> in <a
href="https://redirect.github.com/pydantic/pydantic-settings/pull/370">pydantic/pydantic-settings#370</a></li>
<li>Add get_subcommand function. by <a
href="https://github.com/kschwab"><code>@​kschwab</code></a> in <a
href="https://redirect.github.com/pydantic/pydantic-settings/pull/341">pydantic/pydantic-settings#341</a></li>
<li>Cli prefix validation alias fix by <a
href="https://github.com/kschwab"><code>@​kschwab</code></a> in <a
href="https://redirect.github.com/pydantic/pydantic-settings/pull/375">pydantic/pydantic-settings#375</a></li>
<li>CLI ignore external parser list fix by <a
href="https://github.com/kschwab"><code>@​kschwab</code></a> in <a
href="https://redirect.github.com/pydantic/pydantic-settings/pull/379">pydantic/pydantic-settings#379</a></li>
<li>Enable multiple secrets dirs by <a
href="https://github.com/makukha"><code>@​makukha</code></a> in <a
href="https://redirect.github.com/pydantic/pydantic-settings/pull/372">pydantic/pydantic-settings#372</a></li>
<li>Add CLI subcommand union and alias support by <a
href="https://github.com/kschwab"><code>@​kschwab</code></a> in <a
href="https://redirect.github.com/pydantic/pydantic-settings/pull/380">pydantic/pydantic-settings#380</a></li>
<li>Fix dotenv settings source problem in handling extra variables with
same prefix in name by <a
href="https://github.com/hramezani"><code>@​hramezani</code></a> in <a
href="https://redirect.github.com/pydantic/pydantic-settings/pull/386">pydantic/pydantic-settings#386</a></li>
</ul>
<h2>New Contributors</h2>
<ul>
<li><a href="https://github.com/user1584"><code>@​user1584</code></a>
made their first contribution in <a
href="https://redirect.github.com/pydantic/pydantic-settings/pull/344">pydantic/pydantic-settings#344</a></li>
<li><a href="https://github.com/makukha"><code>@​makukha</code></a> made
their first contribution in <a
href="https://redirect.github.com/pydantic/pydantic-settings/pull/372">pydantic/pydantic-settings#372</a></li>
</ul>
<p><strong>Full Changelog</strong>: <a
href="https://github.com/pydantic/pydantic-settings/compare/v2.4.0...v2.5.0">https://github.com/pydantic/pydantic-settings/compare/v2.4.0...v2.5.0</a></p>
</blockquote>
</details>
<details>
<summary>Commits</summary>
<ul>
<li><a
href="https://github.com/pydantic/pydantic-settings/commit/79090e2bfb11f05591405036ce52f2264467b26f"><code>79090e2</code></a>
Prepare release 2.5.2 (<a
href="https://redirect.github.com/pydantic/pydantic-settings/issues/397">#397</a>)</li>
<li><a
href="https://github.com/pydantic/pydantic-settings/commit/81d7c468aa45a2c0da7d032a6a344f174bc83fd7"><code>81d7c46</code></a>
Second fix for the TypeError bug introduced in 2.5 (<a
href="https://redirect.github.com/pydantic/pydantic-settings/issues/396">#396</a>)</li>
<li><a
href="https://github.com/pydantic/pydantic-settings/commit/b2c0ee2389d824b93745ffed8c0c562800942347"><code>b2c0ee2</code></a>
Prepare release 2.5.1 (<a
href="https://redirect.github.com/pydantic/pydantic-settings/issues/393">#393</a>)</li>
<li><a
href="https://github.com/pydantic/pydantic-settings/commit/3eff625d352d9c971d1f351767e25a08351c3ebb"><code>3eff625</code></a>
Fix TypeError introduced in 2.5 (<a
href="https://redirect.github.com/pydantic/pydantic-settings/issues/392">#392</a>)</li>
<li><a
href="https://github.com/pydantic/pydantic-settings/commit/7353e5b36949649e1cd08fb03fafc9584a9b9380"><code>7353e5b</code></a>
Prepare release 2.5.0 (<a
href="https://redirect.github.com/pydantic/pydantic-settings/issues/388">#388</a>)</li>
<li><a
href="https://github.com/pydantic/pydantic-settings/commit/6ae24e51139707ffb7ca37f54464538b7b4de64f"><code>6ae24e5</code></a>
Update pydantic to &gt; 2.9.0 (<a
href="https://redirect.github.com/pydantic/pydantic-settings/issues/387">#387</a>)</li>
<li><a
href="https://github.com/pydantic/pydantic-settings/commit/287cb22f2f2ed43e7d6ef0e1b6277886257751ba"><code>287cb22</code></a>
Fix dotenv settings source problem in handling extra variables with same
pref...</li>
<li><a
href="https://github.com/pydantic/pydantic-settings/commit/a9eb22e4f4f6bb71b92783550b6db18b41eb805e"><code>a9eb22e</code></a>
Add CLI subcommand union and alias support (<a
href="https://redirect.github.com/pydantic/pydantic-settings/issues/380">#380</a>)</li>
<li><a
href="https://github.com/pydantic/pydantic-settings/commit/12d85cf521bf2b07939241bf33f17d14d906623f"><code>12d85cf</code></a>
Enable multiple secrets dirs (<a
href="https://redirect.github.com/pydantic/pydantic-settings/issues/372">#372</a>)</li>
<li><a
href="https://github.com/pydantic/pydantic-settings/commit/94f3a90950f4dd9d574b047e7c2cff30ee3b456d"><code>94f3a90</code></a>
CLI ignore external parser list fix (<a
href="https://redirect.github.com/pydantic/pydantic-settings/issues/379">#379</a>)</li>
<li>Additional commits viewable in <a
href="https://github.com/pydantic/pydantic-settings/compare/v2.4.0...v2.5.2">compare
view</a></li>
</ul>
</details>
<br />


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  7. Update requirements-covalent.txt

    @Andrew-S-Rosen
    Andrew-S-Rosen authored Sep 17, 2024
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  8. Bump dask[distributed] from 2024.8.2 to 2024.9.0 (Quantum-Accelerator… 

    …s#2472)

Bumps [dask[distributed]](https://github.com/dask/dask) from 2024.8.2 to
2024.9.0.
<details>
<summary>Release notes</summary>
<p><em>Sourced from <a
href="https://github.com/dask/dask/releases">dask[distributed]'s
releases</a>.</em></p>
<blockquote>
<h2>2024.9.0</h2>
<h2>Changes</h2>
<ul>
<li>Revert &quot;Improve normalize_chunks calculation for
&quot;auto&quot; setting&quot; <a
href="https://github.com/jrbourbeau"><code>@​jrbourbeau</code></a> (<a
href="https://redirect.github.com/dask/dask/issues/11385">#11385</a>)</li>
<li>Bump peter-evans/create-pull-request from 6 to 7 <a
href="https://github.com/dependabot"><code>@​dependabot</code></a> (<a
href="https://redirect.github.com/dask/dask/issues/11380">#11380</a>)</li>
<li>Add a Task class to replace tuples for task specification <a
href="https://github.com/fjetter"><code>@​fjetter</code></a> (<a
href="https://redirect.github.com/dask/dask/issues/11248">#11248</a>)</li>
<li>Reduce overhead in tokenize <a
href="https://github.com/fjetter"><code>@​fjetter</code></a> (<a
href="https://redirect.github.com/dask/dask/issues/11373">#11373</a>)</li>
<li>Improve normalize_chunks calculation for &quot;auto&quot; setting <a
href="https://github.com/phofl"><code>@​phofl</code></a> (<a
href="https://redirect.github.com/dask/dask/issues/11354">#11354</a>)</li>
<li>Bump <code>bokeh</code> minimum version to 3.1.0 <a
href="https://github.com/jrbourbeau"><code>@​jrbourbeau</code></a> (<a
href="https://redirect.github.com/dask/dask/issues/11375">#11375</a>)</li>
<li>Move <code>tokenize</code> to dedicated submodule <a
href="https://github.com/fjetter"><code>@​fjetter</code></a> (<a
href="https://redirect.github.com/dask/dask/issues/11371">#11371</a>)</li>
<li>Ensure process_runnables is not too eager in the presence of
multiple splits <a
href="https://github.com/fjetter"><code>@​fjetter</code></a> (<a
href="https://redirect.github.com/dask/dask/issues/11367">#11367</a>)</li>
<li>Use <code>np.min\_scalar\_type</code> in shuffle <a
href="https://github.com/jrbourbeau"><code>@​jrbourbeau</code></a> (<a
href="https://redirect.github.com/dask/dask/issues/11369">#11369</a>)</li>
<li>Write indexing arrays into dask graph to reduce size for multiple
xarray variables <a
href="https://github.com/phofl"><code>@​phofl</code></a> (<a
href="https://redirect.github.com/dask/dask/issues/11362">#11362</a>)</li>
<li>Cast indexer to minimal dtype in shuffle <a
href="https://github.com/phofl"><code>@​phofl</code></a> (<a
href="https://redirect.github.com/dask/dask/issues/11364">#11364</a>)</li>
<li>Reduce memory usage of dask.order <a
href="https://github.com/fjetter"><code>@​fjetter</code></a> (<a
href="https://redirect.github.com/dask/dask/issues/11361">#11361</a>)</li>
<li>Bump JamesIves/github-pages-deploy-action from 4.6.3 to 4.6.4 <a
href="https://github.com/dependabot"><code>@​dependabot</code></a> (<a
href="https://redirect.github.com/dask/dask/issues/11366">#11366</a>)</li>
<li>precommit autoupdate <a
href="https://github.com/fjetter"><code>@​fjetter</code></a> (<a
href="https://redirect.github.com/dask/dask/issues/11360">#11360</a>)</li>
</ul>
<p>See the <a
href="https://docs.dask.org/en/stable/changelog.html">Changelog</a> for
more information.</p>
</blockquote>
</details>
<details>
<summary>Commits</summary>
<ul>
<li><a
href="https://github.com/dask/dask/commit/ae250c9ac88a9b3ad2efef602bc42ac288a6e8ab"><code>ae250c9</code></a>
bump version to 2024.9.0</li>
<li><a
href="https://github.com/dask/dask/commit/89189546ac7f2695b34edf2318ab65f693343da7"><code>8918954</code></a>
Revert &quot;Improve normalize_chunks calculation for &quot;auto&quot;
setting&quot; (<a
href="https://redirect.github.com/dask/dask/issues/11385">#11385</a>)</li>
<li><a
href="https://github.com/dask/dask/commit/18124a50a981de5049d689a0acbbc91a62c2a2c3"><code>18124a5</code></a>
Bump peter-evans/create-pull-request from 6 to 7 (<a
href="https://redirect.github.com/dask/dask/issues/11380">#11380</a>)</li>
<li><a
href="https://github.com/dask/dask/commit/863a049c0d46b9f8742bbadaab6ad851ccbb97ec"><code>863a049</code></a>
Add a Task class to replace tuples for task specification (<a
href="https://redirect.github.com/dask/dask/issues/11248">#11248</a>)</li>
<li><a
href="https://github.com/dask/dask/commit/a6d0bdc36e96d58e7551bb53cc13af0a871c54aa"><code>a6d0bdc</code></a>
Reduce overhead in tokenize (<a
href="https://redirect.github.com/dask/dask/issues/11373">#11373</a>)</li>
<li><a
href="https://github.com/dask/dask/commit/247ad0019f5d37fd7a15373072aa7e55942877ad"><code>247ad00</code></a>
Improve normalize_chunks calculation for &quot;auto&quot; setting (<a
href="https://redirect.github.com/dask/dask/issues/11354">#11354</a>)</li>
<li><a
href="https://github.com/dask/dask/commit/a7468260ed42bf174476a6dd5576a43c1f2358ff"><code>a746826</code></a>
Bump <code>bokeh</code> minimum version to 3.1.0 (<a
href="https://redirect.github.com/dask/dask/issues/11375">#11375</a>)</li>
<li><a
href="https://github.com/dask/dask/commit/31d57d34c1c72c551200355a738bf6cf1b1aed78"><code>31d57d3</code></a>
Move <code>tokenize</code> to dedicated submodule (<a
href="https://redirect.github.com/dask/dask/issues/11371">#11371</a>)</li>
<li><a
href="https://github.com/dask/dask/commit/4be4880bce4cca6374c5dc90534c1117e20e406f"><code>4be4880</code></a>
Ensure process_runnables is not too eager in the presence of multiple
splits ...</li>
<li><a
href="https://github.com/dask/dask/commit/0bf3075b6e84624c796435a30978778a6ac94dee"><code>0bf3075</code></a>
Use <code>np.min_scalar_type</code> in shuffle (<a
href="https://redirect.github.com/dask/dask/issues/11369">#11369</a>)</li>
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  9. Bump phonopy from 2.27.0 to 2.28.0 (Quantum-Accelerators#2471) 

    Bumps [phonopy](https://github.com/phonopy/phonopy) from 2.27.0 to
2.28.0.
<details>
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<li><a
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Set version 2.28.0</li>
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Simplify get_dot_access_dataset</li>
<li><a
href="https://github.com/phonopy/phonopy/commit/74c112633fe658bd7be6077d8e559fa41d852a79"><code>74c1126</code></a>
Merge pull request <a
href="https://redirect.github.com/phonopy/phonopy/issues/422">#422</a>
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Minor fix of documentation</li>
<li><a
href="https://github.com/phonopy/phonopy/commit/4189bb09a7a6308f911f098caa24580fa2e063a2"><code>4189bb0</code></a>
Merge pull request <a
href="https://redirect.github.com/phonopy/phonopy/issues/421">#421</a>
from phonopy/pypolymlp</li>
<li><a
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Implement pypolymlp CUI interface</li>
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  10. Update CHANGELOG.md

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  11. Update pyproject.toml

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  12. Bump pymatgen from 2024.7.18 to 2024.9.17 (Quantum-Accelerators#2470) 

    Bumps [pymatgen](https://github.com/materialsproject/pymatgen) from
2024.7.18 to 2024.9.17.
<details>
<summary>Release notes</summary>
<p><em>Sourced from <a
href="https://github.com/materialsproject/pymatgen/releases">pymatgen's
releases</a>.</em></p>
<blockquote>
<h2>v2024.9.17</h2>
<ul>
<li>Emergency release to fix broken phase diagram plotting due to
completely unnecessary refactoring. (Thanks <a
href="https://github.com/yang-ruoxi"><code>@​yang-ruoxi</code></a> for
fixing.)</li>
</ul>
<h2>v2024.9.10</h2>
<p>💥 <strong>Breaking</strong>: NumPy/Cython integer type changed from
<code>np.long</code>/<code>np.int_</code> to int64 on Windows to align
with NumPy 2.x, <a
href="https://numpy.org/doc/stable/release/2.0.0-notes.html">changing
the default integer type to int64 on Windows 64-bit systems</a> in favor
of the platform-dependent <code>np.int_</code> type.
Recommendation: Please explicitly declare <code>dtype=np.int64</code>
when initializing a NumPy array if it's passed to a Cythonized pymatgen
function like <code>find_points_in_spheres</code>. You may also want to
test downstream packages with <a
href="https://numpy.org/devdocs/dev/depending_on_numpy.html#build-time-dependency">NumPy
1.x on Windows in CI pipelines</a>.</p>
<h3>🛠 Enhancements</h3>
<ul>
<li>Formatting customization for <code>PWInput</code> by <a
href="https://github.com/jsukpark"><code>@​jsukpark</code></a> in <a
href="https://redirect.github.com/materialsproject/pymatgen/pull/4001">materialsproject/pymatgen#4001</a></li>
<li>DOS Fingerprints enhancements by <a
href="https://github.com/naik-aakash"><code>@​naik-aakash</code></a> in
<a
href="https://redirect.github.com/materialsproject/pymatgen/pull/3946">materialsproject/pymatgen#3946</a></li>
<li>Add HSE-specific vdW parameters for dftd3 and dftd3-bj to
MPHSERelaxSet. by <a
href="https://github.com/hongyi-zhao"><code>@​hongyi-zhao</code></a> in
<a
href="https://redirect.github.com/materialsproject/pymatgen/pull/3955">materialsproject/pymatgen#3955</a></li>
<li>Add VASP setting for the dftd4 vdW functional and extend PBE_64
support. by <a
href="https://github.com/hongyi-zhao"><code>@​hongyi-zhao</code></a> in
<a
href="https://redirect.github.com/materialsproject/pymatgen/pull/3967">materialsproject/pymatgen#3967</a></li>
<li>Add SOC &amp; multiple <code>PROCAR</code> parsing functionalities
by <a href="https://github.com/kavanase"><code>@​kavanase</code></a> in
<a
href="https://redirect.github.com/materialsproject/pymatgen/pull/3890">materialsproject/pymatgen#3890</a></li>
<li>Add modification to aims input to match atomate2 magnetic order
script by <a
href="https://github.com/tpurcell90"><code>@​tpurcell90</code></a> in <a
href="https://redirect.github.com/materialsproject/pymatgen/pull/3878">materialsproject/pymatgen#3878</a></li>
</ul>
<h3>🐛 Bug Fixes</h3>
<ul>
<li>Ion: fix CO2- and I3- parsing errors; enhance tests by <a
href="https://github.com/rkingsbury"><code>@​rkingsbury</code></a> in <a
href="https://redirect.github.com/materialsproject/pymatgen/pull/3991">materialsproject/pymatgen#3991</a></li>
<li>Fix ruff PD901 and prefer <code>sum</code> over
<code>len</code>+<code>if</code> by <a
href="https://github.com/janosh"><code>@​janosh</code></a> in <a
href="https://redirect.github.com/materialsproject/pymatgen/pull/4012">materialsproject/pymatgen#4012</a></li>
<li>Explicitly use <code>int64</code> in Numpy/cython code to avoid OS
inconsistency by <a
href="https://github.com/DanielYang59"><code>@​DanielYang59</code></a>
in <a
href="https://redirect.github.com/materialsproject/pymatgen/pull/3992">materialsproject/pymatgen#3992</a></li>
<li>Update <code>FermiDos.get_doping()</code> to be more robust by <a
href="https://github.com/kavanase"><code>@​kavanase</code></a> in <a
href="https://redirect.github.com/materialsproject/pymatgen/pull/3879">materialsproject/pymatgen#3879</a></li>
<li>Fix missing <code>/src</code> in doc links to source code by <a
href="https://github.com/DanielYang59"><code>@​DanielYang59</code></a>
in <a
href="https://redirect.github.com/materialsproject/pymatgen/pull/4032">materialsproject/pymatgen#4032</a></li>
<li>Fix <code>LNONCOLLINEAR</code> match in <code>Outcar</code> parser
by <a
href="https://github.com/DanielYang59"><code>@​DanielYang59</code></a>
in <a
href="https://redirect.github.com/materialsproject/pymatgen/pull/4034">materialsproject/pymatgen#4034</a></li>
<li>Fix in-place <code>VaspInput.incar</code> updates having no effect
if <code>incar</code> is dict (not <code>Incar</code> instance) by <a
href="https://github.com/janosh"><code>@​janosh</code></a> in <a
href="https://redirect.github.com/materialsproject/pymatgen/pull/4052">materialsproject/pymatgen#4052</a></li>
<li>Fix typo in <code>Cp2kOutput.parse_hirshfeld</code>
<code>add_site_property(&quot;hirshf[i-&gt;'']eld&quot;)</code> by <a
href="https://github.com/janosh"><code>@​janosh</code></a> in <a
href="https://redirect.github.com/materialsproject/pymatgen/pull/4055">materialsproject/pymatgen#4055</a></li>
<li>Fix <code>apply_operation(fractional=True)</code> by <a
href="https://github.com/kavanase"><code>@​kavanase</code></a> in <a
href="https://redirect.github.com/materialsproject/pymatgen/pull/4057">materialsproject/pymatgen#4057</a></li>
</ul>
<h3>💥 Breaking Changes</h3>
<ul>
<li>Pascal-case <code>PMG_VASP_PSP_DIR_Error</code> by <a
href="https://github.com/janosh"><code>@​janosh</code></a> in <a
href="https://redirect.github.com/materialsproject/pymatgen/pull/4048">materialsproject/pymatgen#4048</a></li>
</ul>
<h3>📖 Documentation</h3>
<ul>
<li>Docstring tweaks for <code>io.vasp.inputs</code> and format tweaks
for some other parts by <a
href="https://github.com/DanielYang59"><code>@​DanielYang59</code></a>
in <a
href="https://redirect.github.com/materialsproject/pymatgen/pull/3996">materialsproject/pymatgen#3996</a></li>
<li>Replace HTTP URLs with HTTPS, avoid <code>from pytest import
raises/mark</code> by <a
href="https://github.com/DanielYang59"><code>@​DanielYang59</code></a>
in <a
href="https://redirect.github.com/materialsproject/pymatgen/pull/4021">materialsproject/pymatgen#4021</a></li>
<li>Fix incorrect attribute name in <code>Lobster.outputs.Cohpcar</code>
docstring by <a
href="https://github.com/DanielYang59"><code>@​DanielYang59</code></a>
in <a
href="https://redirect.github.com/materialsproject/pymatgen/pull/4039">materialsproject/pymatgen#4039</a></li>
</ul>
<h3>🧹 House-Keeping</h3>
<ul>
<li>Use <code>strict=True</code> with <code>zip</code> to ensure length
equality by <a
href="https://github.com/DanielYang59"><code>@​DanielYang59</code></a>
in <a
href="https://redirect.github.com/materialsproject/pymatgen/pull/4011">materialsproject/pymatgen#4011</a></li>
</ul>
<h3>🚀 Performance</h3>
<ul>
<li>add LRU cache to structure matcher by <a
href="https://github.com/kbuma"><code>@​kbuma</code></a> in <a
href="https://redirect.github.com/materialsproject/pymatgen/pull/4036">materialsproject/pymatgen#4036</a></li>
</ul>
<h3>🚧 CI</h3>
<ul>
<li>Install optional boltztrap, vampire and openbabel in CI by <a
href="https://github.com/DanielYang59"><code>@​DanielYang59</code></a>
in <a
href="https://redirect.github.com/materialsproject/pymatgen/pull/3985">materialsproject/pymatgen#3985</a></li>
</ul>
<!-- raw HTML omitted -->
</blockquote>
<p>... (truncated)</p>
</details>
<details>
<summary>Changelog</summary>
<p><em>Sourced from <a
href="https://github.com/materialsproject/pymatgen/blob/master/docs/CHANGES.md">pymatgen's
changelog</a>.</em></p>
<blockquote>
<h2>v2024.9.17</h2>
<ul>
<li>Emergency release to fix broken phase diagram plotting due to
completely unnecessary refactoring. (Thanks <a
href="https://github.com/yang-ruoxi"><code>@​yang-ruoxi</code></a> for
fixing.)</li>
</ul>
<h2>v2024.9.10</h2>
<p>💥 <strong>Breaking</strong>: NumPy/Cython integer type changed from
<code>np.long</code>/<code>np.int_</code> to int64 on Windows to align
with NumPy 2.x, <a
href="https://numpy.org/doc/stable/release/2.0.0-notes.html">changing
the default integer type to int64 on Windows 64-bit systems</a> in favor
of the platform-dependent <code>np.int_</code> type.
Recommendation: Please explicitly declare <code>dtype=np.int64</code>
when initializing a NumPy array if it's passed to a Cythonized pymatgen
function like <code>find_points_in_spheres</code>. You may also want to
test downstream packages with <a
href="https://numpy.org/devdocs/dev/depending_on_numpy.html#build-time-dependency">NumPy
1.x on Windows in CI pipelines</a>.</p>
<h3>🛠 Enhancements</h3>
<ul>
<li>Formatting customization for <code>PWInput</code> by <a
href="https://github.com/jsukpark"><code>@​jsukpark</code></a> in <a
href="https://redirect.github.com/materialsproject/pymatgen/pull/4001">materialsproject/pymatgen#4001</a></li>
<li>DOS Fingerprints enhancements by <a
href="https://github.com/naik-aakash"><code>@​naik-aakash</code></a> in
<a
href="https://redirect.github.com/materialsproject/pymatgen/pull/3946">materialsproject/pymatgen#3946</a></li>
<li>Add HSE-specific vdW parameters for dftd3 and dftd3-bj to
MPHSERelaxSet. by <a
href="https://github.com/hongyi-zhao"><code>@​hongyi-zhao</code></a> in
<a
href="https://redirect.github.com/materialsproject/pymatgen/pull/3955">materialsproject/pymatgen#3955</a></li>
<li>Add VASP setting for the dftd4 vdW functional and extend PBE_64
support. by <a
href="https://github.com/hongyi-zhao"><code>@​hongyi-zhao</code></a> in
<a
href="https://redirect.github.com/materialsproject/pymatgen/pull/3967">materialsproject/pymatgen#3967</a></li>
<li>Add SOC &amp; multiple <code>PROCAR</code> parsing functionalities
by <a href="https://github.com/kavanase"><code>@​kavanase</code></a> in
<a
href="https://redirect.github.com/materialsproject/pymatgen/pull/3890">materialsproject/pymatgen#3890</a></li>
<li>Add modification to aims input to match atomate2 magnetic order
script by <a
href="https://github.com/tpurcell90"><code>@​tpurcell90</code></a> in <a
href="https://redirect.github.com/materialsproject/pymatgen/pull/3878">materialsproject/pymatgen#3878</a></li>
</ul>
<h3>🐛 Bug Fixes</h3>
<ul>
<li>Ion: fix CO2- and I3- parsing errors; enhance tests by <a
href="https://github.com/rkingsbury"><code>@​rkingsbury</code></a> in <a
href="https://redirect.github.com/materialsproject/pymatgen/pull/3991">materialsproject/pymatgen#3991</a></li>
<li>Fix ruff PD901 and prefer <code>sum</code> over
<code>len</code>+<code>if</code> by <a
href="https://github.com/janosh"><code>@​janosh</code></a> in <a
href="https://redirect.github.com/materialsproject/pymatgen/pull/4012">materialsproject/pymatgen#4012</a></li>
<li>Explicitly use <code>int64</code> in Numpy/cython code to avoid OS
inconsistency by <a
href="https://github.com/DanielYang59"><code>@​DanielYang59</code></a>
in <a
href="https://redirect.github.com/materialsproject/pymatgen/pull/3992">materialsproject/pymatgen#3992</a></li>
<li>Update <code>FermiDos.get_doping()</code> to be more robust by <a
href="https://github.com/kavanase"><code>@​kavanase</code></a> in <a
href="https://redirect.github.com/materialsproject/pymatgen/pull/3879">materialsproject/pymatgen#3879</a></li>
<li>Fix missing <code>/src</code> in doc links to source code by <a
href="https://github.com/DanielYang59"><code>@​DanielYang59</code></a>
in <a
href="https://redirect.github.com/materialsproject/pymatgen/pull/4032">materialsproject/pymatgen#4032</a></li>
<li>Fix <code>LNONCOLLINEAR</code> match in <code>Outcar</code> parser
by <a
href="https://github.com/DanielYang59"><code>@​DanielYang59</code></a>
in <a
href="https://redirect.github.com/materialsproject/pymatgen/pull/4034">materialsproject/pymatgen#4034</a></li>
<li>Fix in-place <code>VaspInput.incar</code> updates having no effect
if <code>incar</code> is dict (not <code>Incar</code> instance) by <a
href="https://github.com/janosh"><code>@​janosh</code></a> in <a
href="https://redirect.github.com/materialsproject/pymatgen/pull/4052">materialsproject/pymatgen#4052</a></li>
<li>Fix typo in <code>Cp2kOutput.parse_hirshfeld</code>
<code>add_site_property(&quot;hirshf[i-&gt;'']eld&quot;)</code> by <a
href="https://github.com/janosh"><code>@​janosh</code></a> in <a
href="https://redirect.github.com/materialsproject/pymatgen/pull/4055">materialsproject/pymatgen#4055</a></li>
<li>Fix <code>apply_operation(fractional=True)</code> by <a
href="https://github.com/kavanase"><code>@​kavanase</code></a> in <a
href="https://redirect.github.com/materialsproject/pymatgen/pull/4057">materialsproject/pymatgen#4057</a></li>
</ul>
<h3>💥 Breaking Changes</h3>
<ul>
<li>Pascal-case <code>PMG_VASP_PSP_DIR_Error</code> by <a
href="https://github.com/janosh"><code>@​janosh</code></a> in <a
href="https://redirect.github.com/materialsproject/pymatgen/pull/4048">materialsproject/pymatgen#4048</a></li>
</ul>
<h3>📖 Documentation</h3>
<ul>
<li>Docstring tweaks for <code>io.vasp.inputs</code> and format tweaks
for some other parts by <a
href="https://github.com/DanielYang59"><code>@​DanielYang59</code></a>
in <a
href="https://redirect.github.com/materialsproject/pymatgen/pull/3996">materialsproject/pymatgen#3996</a></li>
<li>Replace HTTP URLs with HTTPS, avoid <code>from pytest import
raises/mark</code> by <a
href="https://github.com/DanielYang59"><code>@​DanielYang59</code></a>
in <a
href="https://redirect.github.com/materialsproject/pymatgen/pull/4021">materialsproject/pymatgen#4021</a></li>
<li>Fix incorrect attribute name in <code>Lobster.outputs.Cohpcar</code>
docstring by <a
href="https://github.com/DanielYang59"><code>@​DanielYang59</code></a>
in <a
href="https://redirect.github.com/materialsproject/pymatgen/pull/4039">materialsproject/pymatgen#4039</a></li>
</ul>
<h3>🧹 House-Keeping</h3>
<ul>
<li>Use <code>strict=True</code> with <code>zip</code> to ensure length
equality by <a
href="https://github.com/DanielYang59"><code>@​DanielYang59</code></a>
in <a
href="https://redirect.github.com/materialsproject/pymatgen/pull/4011">materialsproject/pymatgen#4011</a></li>
</ul>
<h3>🚀 Performance</h3>
<ul>
<li>add LRU cache to structure matcher by <a
href="https://github.com/kbuma"><code>@​kbuma</code></a> in <a
href="https://redirect.github.com/materialsproject/pymatgen/pull/4036">materialsproject/pymatgen#4036</a></li>
</ul>
<h3>🚧 CI</h3>
<!-- raw HTML omitted -->
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<li><a
href="https://github.com/materialsproject/pymatgen/commit/150f816c55be80dd146cb20ebbf5f930633c8aeb"><code>150f816</code></a>
Update docs</li>
<li><a
href="https://github.com/materialsproject/pymatgen/commit/b373410ed1f18fca6c229f684917dbec3ea991dd"><code>b373410</code></a>
Updated changelog.</li>
<li><a
href="https://github.com/materialsproject/pymatgen/commit/96b3284d45301d6484896fae744e4ad20bac166c"><code>96b3284</code></a>
fix phase diagram break from 41e6d99 (<a
href="https://redirect.github.com/materialsproject/pymatgen/issues/4070">#4070</a>)</li>
<li><a
href="https://github.com/materialsproject/pymatgen/commit/ebfc7a0a87d1d50d36e4b0564261392a17cbbe83"><code>ebfc7a0</code></a>
improve and test PmgVaspPspDirError msg in
PotcarSingle.from_symbol_and_funct...</li>
<li><a
href="https://github.com/materialsproject/pymatgen/commit/60464fd87e66b85a395b2e9d916812b406a24828"><code>60464fd</code></a>
Fix all <code>ruff</code> DOC202 (<a
href="https://redirect.github.com/materialsproject/pymatgen/issues/4067">#4067</a>)</li>
<li><a
href="https://github.com/materialsproject/pymatgen/commit/7743ac715cba914394c703194b4c581c9f4e88b8"><code>7743ac7</code></a>
(Not) Use <code>setup-uv</code> in CI tests workflow (<a
href="https://redirect.github.com/materialsproject/pymatgen/issues/4063">#4063</a>)</li>
<li><a
href="https://github.com/materialsproject/pymatgen/commit/6bb293896945106476d6676cb2b65550d791edb5"><code>6bb2938</code></a>
Fix <code>lll_reduce</code> for slab generation (<a
href="https://redirect.github.com/materialsproject/pymatgen/issues/3927">#3927</a>)</li>
<li><a
href="https://github.com/materialsproject/pymatgen/commit/1ff1ba594960c2cc3c60839780d47ff8392ee65c"><code>1ff1ba5</code></a>
Use distinct names for artifacts (<a
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<li><a
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fix cibuildwheel: No build identifiers selected:
BuildSelector(build_config='...</li>
<li><a
href="https://github.com/materialsproject/pymatgen/commit/c469dd8ef412a99324bbfed297da67cd6f1e6a3a"><code>c469dd8</code></a>
update docs/CHANGES.md with notes for v2024.9.10 and v2024.8.9</li>
<li>Additional commits viewable in <a
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  13. Bump chgnet from 0.3.8 to 0.4.0 (Quantum-Accelerators#2468) 

    Bumps [chgnet](https://github.com/CederGroupHub/chgnet) from 0.3.8 to
0.4.0.
<details>
<summary>Release notes</summary>
<p><em>Sourced from <a
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releases</a>.</em></p>
<blockquote>
<h2>v0.4.0</h2>
<!-- raw HTML omitted -->
<h2>What's Changed</h2>
<h3>💥 Breaking Changes</h3>
<ul>
<li>Change default <code>CHGnet.load(check_cuda_mem: bool)</code> to
<code>False</code> by <a
href="https://github.com/janosh"><code>@​janosh</code></a> in <a
href="https://redirect.github.com/CederGroupHub/chgnet/pull/164">CederGroupHub/chgnet#164</a></li>
</ul>
<h3>🐛 Bug Fixes</h3>
<ul>
<li>Fix <code>KeyError: 'decay_fraction'</code> and <code>TypeError:
Object of type int64 is not JSON serializable</code> by <a
href="https://github.com/janosh"><code>@​janosh</code></a> in <a
href="https://redirect.github.com/CederGroupHub/chgnet/pull/169">CederGroupHub/chgnet#169</a></li>
<li>Fix missing <code>create_graph.c</code> in source distribution by <a
href="https://github.com/DanielYang59"><code>@​DanielYang59</code></a>
in <a
href="https://redirect.github.com/CederGroupHub/chgnet/pull/201">CederGroupHub/chgnet#201</a></li>
<li>Remove reverse readline, test again NP1 and recover NumPy 1
dependency support by <a
href="https://github.com/DanielYang59"><code>@​DanielYang59</code></a>
in <a
href="https://redirect.github.com/CederGroupHub/chgnet/pull/203">CederGroupHub/chgnet#203</a></li>
</ul>
<h3>🛠 Enhancements</h3>
<ul>
<li>Add <code>wandb</code> logging support to <code>Trainer</code> class
by <a href="https://github.com/janosh"><code>@​janosh</code></a> in <a
href="https://redirect.github.com/CederGroupHub/chgnet/pull/166">CederGroupHub/chgnet#166</a></li>
<li>Add keyword <code>wandb_log_freq: LogFreq = LogEachBatch</code> to
<code>Trainer.train()</code> by <a
href="https://github.com/janosh"><code>@​janosh</code></a> in <a
href="https://redirect.github.com/CederGroupHub/chgnet/pull/170">CederGroupHub/chgnet#170</a></li>
</ul>
<h3>📖 Documentation</h3>
<ul>
<li>Dispersion by <a
href="https://github.com/ajhoffman1229"><code>@​ajhoffman1229</code></a>
in <a
href="https://redirect.github.com/CederGroupHub/chgnet/pull/192">CederGroupHub/chgnet#192</a></li>
</ul>
<h3>🧹 Linting</h3>
<ul>
<li><code>ruff</code> fixes by <a
href="https://github.com/DanielYang59"><code>@​DanielYang59</code></a>
in <a
href="https://redirect.github.com/CederGroupHub/chgnet/pull/184">CederGroupHub/chgnet#184</a></li>
</ul>
<h3>🏷️ Static Typing</h3>
<ul>
<li>Use return type <code>typing_extensions.Self</code> for class
methods by <a href="https://github.com/janosh"><code>@​janosh</code></a>
in <a
href="https://redirect.github.com/CederGroupHub/chgnet/pull/179">CederGroupHub/chgnet#179</a></li>
<li>Create py.typed by <a
href="https://github.com/Andrew-S-Rosen"><code>@​Andrew-S-Rosen</code></a>
in <a
href="https://redirect.github.com/CederGroupHub/chgnet/pull/189">CederGroupHub/chgnet#189</a></li>
</ul>
<h3>🏥 Package Health</h3>
<ul>
<li>Support NumPy 2 by <a
href="https://github.com/DanielYang59"><code>@​DanielYang59</code></a>
in <a
href="https://redirect.github.com/CederGroupHub/chgnet/pull/202">CederGroupHub/chgnet#202</a></li>
<li>Drop Python 3.9 support by <a
href="https://github.com/janosh"><code>@​janosh</code></a> in <a
href="https://redirect.github.com/CederGroupHub/chgnet/pull/204">CederGroupHub/chgnet#204</a></li>
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<h2>New Contributors</h2>
<ul>
<li><a
href="https://github.com/ajhoffman1229"><code>@​ajhoffman1229</code></a>
made their first contribution in <a
href="https://redirect.github.com/CederGroupHub/chgnet/pull/192">CederGroupHub/chgnet#192</a></li>
<li><a
href="https://github.com/DanielYang59"><code>@​DanielYang59</code></a>
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href="https://redirect.github.com/CederGroupHub/chgnet/pull/201">CederGroupHub/chgnet#201</a></li>
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<p><strong>Full Changelog</strong>: <a
href="https://github.com/CederGroupHub/chgnet/compare/v0.3.8...v0.4.0">https://github.com/CederGroupHub/chgnet/compare/v0.3.8...v0.4.0</a></p>
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<li><a
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v0.4.0</li>
<li><a
href="https://github.com/CederGroupHub/chgnet/commit/bf87bf2e741e867a674f34778a1e4763bcbef99b"><code>bf87bf2</code></a>
Drop Python 3.9 support (<a
href="https://redirect.github.com/CederGroupHub/chgnet/issues/204">#204</a>)</li>
<li><a
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Remove reverse readline, test again NP1 and recover NumPy 1 dependency
suppor...</li>
<li><a
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fixed typo</li>
<li><a
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cleaned unused parameters in example</li>
<li><a
href="https://github.com/CederGroupHub/chgnet/commit/035abf226d231249f69dee92cb3c9559e8b74df4"><code>035abf2</code></a>
Support NumPy 2 (<a
href="https://redirect.github.com/CederGroupHub/chgnet/issues/202">#202</a>)</li>
<li><a
href="https://github.com/CederGroupHub/chgnet/commit/9281cf49cc844f03346f0a645ac68cf5ecab06ff"><code>9281cf4</code></a>
<code>ruff</code> fixes (<a
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<li><a
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fix sdist (<a
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<li><a
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test.yml set fail-fast: false, fix some doc strings missing
Returns/Raises, c...</li>
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fixed bug in dataset query</li>
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  14. Update pyproject.toml

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  1. Update README.md

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  1. Small bugfix for async prefect functions (Quantum-Accelerators#2462) 

    ## Summary of Changes

This provides a small bug fix for the recent patch to how prefect flows
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  2. Update prefect_utils.py

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  3. Update type hints (Quantum-Accelerators#2474)

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  4. Update CHANGELOG.md

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  5. Update pyproject.toml

    @Andrew-S-Rosen
    Andrew-S-Rosen authored Sep 19, 2024
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Commits on Sep 24, 2024

  1. Bump emmet-core from 0.83.6 to 0.84.2 (Quantum-Accelerators#2475) 

    Bumps [emmet-core](https://github.com/materialsproject/emmet) from
0.83.6 to 0.84.2.
<details>
<summary>Release notes</summary>
<p><em>Sourced from <a
href="https://github.com/materialsproject/emmet/releases">emmet-core's
releases</a>.</em></p>
<blockquote>
<h2>v0.84.2</h2>
<h2>What's Changed</h2>
<ul>
<li>Change pull_request to run_id in builder_meta by <a
href="https://github.com/tsmathis"><code>@​tsmathis</code></a> in <a
href="https://redirect.github.com/materialsproject/emmet/pull/1041">materialsproject/emmet#1041</a></li>
<li>Automated dependency upgrades by <a
href="https://github.com/tschaume"><code>@​tschaume</code></a> in <a
href="https://redirect.github.com/materialsproject/emmet/pull/1043">materialsproject/emmet#1043</a></li>
<li>conditional check for existence of taskdoc.input.parameters in
MaterialsDoc by <a
href="https://github.com/tsmathis"><code>@​tsmathis</code></a> in <a
href="https://redirect.github.com/materialsproject/emmet/pull/1047">materialsproject/emmet#1047</a></li>
<li>MaterialsDoc - add early check for validity of tasks for better
error reporting by <a
href="https://github.com/tsmathis"><code>@​tsmathis</code></a> in <a
href="https://redirect.github.com/materialsproject/emmet/pull/1048">materialsproject/emmet#1048</a></li>
<li>Bump zipp from 3.10.0 to 3.19.1 in /docs by <a
href="https://github.com/dependabot"><code>@​dependabot</code></a> in <a
href="https://redirect.github.com/materialsproject/emmet/pull/1049">materialsproject/emmet#1049</a></li>
<li>Defect by <a
href="https://github.com/jmmshn"><code>@​jmmshn</code></a> in <a
href="https://redirect.github.com/materialsproject/emmet/pull/1056">materialsproject/emmet#1056</a></li>
<li>task validation test fix by <a
href="https://github.com/tsmathis"><code>@​tsmathis</code></a> in <a
href="https://redirect.github.com/materialsproject/emmet/pull/1058">materialsproject/emmet#1058</a></li>
<li>Mypy directives and type hinting for [Core, Builders, API] by <a
href="https://github.com/tsmathis"><code>@​tsmathis</code></a> in <a
href="https://redirect.github.com/materialsproject/emmet/pull/1057">materialsproject/emmet#1057</a></li>
<li>Automated dependency upgrades by <a
href="https://github.com/tschaume"><code>@​tschaume</code></a> in <a
href="https://redirect.github.com/materialsproject/emmet/pull/1059">materialsproject/emmet#1059</a></li>
<li>Automated dependency upgrades by <a
href="https://github.com/tschaume"><code>@​tschaume</code></a> in <a
href="https://redirect.github.com/materialsproject/emmet/pull/1061">materialsproject/emmet#1061</a></li>
<li>Bump peaceiris/actions-gh-pages from 3.9.0 to 4.0.0 by <a
href="https://github.com/dependabot"><code>@​dependabot</code></a> in <a
href="https://redirect.github.com/materialsproject/emmet/pull/981">materialsproject/emmet#981</a></li>
<li>Bump werkzeug from 3.0.1 to 3.0.3 in /emmet-builders/requirements by
<a href="https://github.com/dependabot"><code>@​dependabot</code></a> in
<a
href="https://redirect.github.com/materialsproject/emmet/pull/1006">materialsproject/emmet#1006</a></li>
<li>Bump the pip group across 4 directories with 16 updates by <a
href="https://github.com/dependabot"><code>@​dependabot</code></a> in <a
href="https://redirect.github.com/materialsproject/emmet/pull/1063">materialsproject/emmet#1063</a></li>
<li>Automated dependency upgrades by <a
href="https://github.com/tschaume"><code>@​tschaume</code></a> in <a
href="https://redirect.github.com/materialsproject/emmet/pull/1064">materialsproject/emmet#1064</a></li>
<li>Automated dependency upgrades by <a
href="https://github.com/tschaume"><code>@​tschaume</code></a> in <a
href="https://redirect.github.com/materialsproject/emmet/pull/1066">materialsproject/emmet#1066</a></li>
<li>Automated dependency upgrades by <a
href="https://github.com/tschaume"><code>@​tschaume</code></a> in <a
href="https://redirect.github.com/materialsproject/emmet/pull/1067">materialsproject/emmet#1067</a></li>
<li>incorrect type hint for run_id in builder_meta by <a
href="https://github.com/tsmathis"><code>@​tsmathis</code></a> in <a
href="https://redirect.github.com/materialsproject/emmet/pull/1068">materialsproject/emmet#1068</a></li>
<li>add dielectric + optical absorption coeff to CalculationOutput model
by <a href="https://github.com/tsmathis"><code>@​tsmathis</code></a> in
<a
href="https://redirect.github.com/materialsproject/emmet/pull/1070">materialsproject/emmet#1070</a></li>
<li>make sure hubbards fields get added to entries for mats doc by <a
href="https://github.com/tsmathis"><code>@​tsmathis</code></a> in <a
href="https://redirect.github.com/materialsproject/emmet/pull/1072">materialsproject/emmet#1072</a></li>
<li>Bump the pip group across 2 directories with 1 update by <a
href="https://github.com/dependabot"><code>@​dependabot</code></a> in <a
href="https://redirect.github.com/materialsproject/emmet/pull/1071">materialsproject/emmet#1071</a></li>
<li>add checks for TaskDoc's <code>model_post_init</code> by <a
href="https://github.com/tschaume"><code>@​tschaume</code></a> in <a
href="https://redirect.github.com/materialsproject/emmet/pull/1074">materialsproject/emmet#1074</a></li>
<li>Further bug fix for legacy task documents with no
<code>calcs_reversed</code> field by <a
href="https://github.com/esoteric-ephemera"><code>@​esoteric-ephemera</code></a>
in <a
href="https://redirect.github.com/materialsproject/emmet/pull/1075">materialsproject/emmet#1075</a></li>
<li>Automated dependency upgrades by <a
href="https://github.com/tschaume"><code>@​tschaume</code></a> in <a
href="https://redirect.github.com/materialsproject/emmet/pull/1069">materialsproject/emmet#1069</a></li>
<li>uvicorn was moved into an optional import in maggma by <a
href="https://github.com/tsmathis"><code>@​tsmathis</code></a> in <a
href="https://redirect.github.com/materialsproject/emmet/pull/1077">materialsproject/emmet#1077</a></li>
<li>Automated dependency upgrades by <a
href="https://github.com/tschaume"><code>@​tschaume</code></a> in <a
href="https://redirect.github.com/materialsproject/emmet/pull/1078">materialsproject/emmet#1078</a></li>
<li>Automated dependency upgrades by <a
href="https://github.com/tschaume"><code>@​tschaume</code></a> in <a
href="https://redirect.github.com/materialsproject/emmet/pull/1079">materialsproject/emmet#1079</a></li>
<li>Automated dependency upgrades by <a
href="https://github.com/tschaume"><code>@​tschaume</code></a> in <a
href="https://redirect.github.com/materialsproject/emmet/pull/1080">materialsproject/emmet#1080</a></li>
<li>Automated dependency upgrades by <a
href="https://github.com/tschaume"><code>@​tschaume</code></a> in <a
href="https://redirect.github.com/materialsproject/emmet/pull/1082">materialsproject/emmet#1082</a></li>
<li>Bump cryptography from 42.0.4 to 43.0.1 in
/emmet-builders/requirements in the pip group across 1 directory by <a
href="https://github.com/dependabot"><code>@​dependabot</code></a> in <a
href="https://redirect.github.com/materialsproject/emmet/pull/1083">materialsproject/emmet#1083</a></li>
<li>Bump the pip group across 2 directories with 1 update by <a
href="https://github.com/dependabot"><code>@​dependabot</code></a> in <a
href="https://redirect.github.com/materialsproject/emmet/pull/1084">materialsproject/emmet#1084</a></li>
<li>add missing mypy directives for electronic structure by <a
href="https://github.com/tsmathis"><code>@​tsmathis</code></a> in <a
href="https://redirect.github.com/materialsproject/emmet/pull/1085">materialsproject/emmet#1085</a></li>
<li>[WIP] Large structural changes to MPcules by <a
href="https://github.com/espottesmith"><code>@​espottesmith</code></a>
in <a
href="https://redirect.github.com/materialsproject/emmet/pull/926">materialsproject/emmet#926</a></li>
<li>Automated dependency upgrades by <a
href="https://github.com/tschaume"><code>@​tschaume</code></a> in <a
href="https://redirect.github.com/materialsproject/emmet/pull/1086">materialsproject/emmet#1086</a></li>
<li>fix logic bug in batch_id validatoin by <a
href="https://github.com/tsmathis"><code>@​tsmathis</code></a> in <a
href="https://redirect.github.com/materialsproject/emmet/pull/1091">materialsproject/emmet#1091</a></li>
<li>Refactor and small updates to OpenMM and OpenFF task documents by <a
href="https://github.com/orionarcher"><code>@​orionarcher</code></a> in
<a
href="https://redirect.github.com/materialsproject/emmet/pull/1087">materialsproject/emmet#1087</a></li>
<li>Qchem enums by <a
href="https://github.com/tsmathis"><code>@​tsmathis</code></a> in <a
href="https://redirect.github.com/materialsproject/emmet/pull/1092">materialsproject/emmet#1092</a></li>
<li>linting for qchem by <a
href="https://github.com/tsmathis"><code>@​tsmathis</code></a> in <a
href="https://redirect.github.com/materialsproject/emmet/pull/1093">materialsproject/emmet#1093</a></li>
<li>Automated dependency upgrades by <a
href="https://github.com/tschaume"><code>@​tschaume</code></a> in <a
href="https://redirect.github.com/materialsproject/emmet/pull/1090">materialsproject/emmet#1090</a></li>
<li>Automated dependency upgrades by <a
href="https://github.com/tschaume"><code>@​tschaume</code></a> in <a
href="https://redirect.github.com/materialsproject/emmet/pull/1096">materialsproject/emmet#1096</a></li>
<li>force dynamic enum generation for emmet-core by <a
href="https://github.com/tsmathis"><code>@​tsmathis</code></a> in <a
href="https://redirect.github.com/materialsproject/emmet/pull/1097">materialsproject/emmet#1097</a></li>
<li>Add convenience util func for generating robocrys descriptions by <a
href="https://github.com/tsmathis"><code>@​tsmathis</code></a> in <a
href="https://redirect.github.com/materialsproject/emmet/pull/1076">materialsproject/emmet#1076</a></li>
<li>Automated dependency upgrades by <a
href="https://github.com/tschaume"><code>@​tschaume</code></a> in <a
href="https://redirect.github.com/materialsproject/emmet/pull/1100">materialsproject/emmet#1100</a></li>
<li>Generate enums in Github Actions by <a
href="https://github.com/tschaume"><code>@​tschaume</code></a> in <a
href="https://redirect.github.com/materialsproject/emmet/pull/1095">materialsproject/emmet#1095</a></li>
<li>Update enums actions by <a
href="https://github.com/tsmathis"><code>@​tsmathis</code></a> in <a
href="https://redirect.github.com/materialsproject/emmet/pull/1104">materialsproject/emmet#1104</a></li>
<li>Remove unnecessary indepencence checking by <a
href="https://github.com/mjwen"><code>@​mjwen</code></a> in <a
href="https://redirect.github.com/materialsproject/emmet/pull/767">materialsproject/emmet#767</a></li>
<li>Replace | with Union in OpenMM flow by <a
href="https://github.com/orionarcher"><code>@​orionarcher</code></a> in
<a
href="https://redirect.github.com/materialsproject/emmet/pull/1103">materialsproject/emmet#1103</a></li>
<li>Reverting MPCules PR <a
href="https://redirect.github.com/materialsproject/emmet/issues/926">#926</a>
by <a href="https://github.com/tschaume"><code>@​tschaume</code></a> in
<a
href="https://redirect.github.com/materialsproject/emmet/pull/1106">materialsproject/emmet#1106</a></li>
<li>Automated dependency upgrades by <a
href="https://github.com/tschaume"><code>@​tschaume</code></a> in <a
href="https://redirect.github.com/materialsproject/emmet/pull/1107">materialsproject/emmet#1107</a></li>
</ul>
<!-- raw HTML omitted -->
</blockquote>
<p>... (truncated)</p>
</details>
<details>
<summary>Changelog</summary>
<p><em>Sourced from <a
href="https://github.com/materialsproject/emmet/blob/main/docs/CHANGELOG.md">emmet-core's
changelog</a>.</em></p>
<blockquote>
<h2><a
href="https://github.com/materialsproject/emmet/tree/v0.84.2">v0.84.2</a>
(2024-09-20)</h2>
<p><a
href="https://github.com/materialsproject/emmet/compare/v0.84.2rc10...v0.84.2">Full
Changelog</a></p>
<p><strong>Merged pull requests:</strong></p>
<ul>
<li>Change name of interchange_meta -&gt; mol_specs and add structure to
MDTaskDocument <a
href="https://redirect.github.com/materialsproject/emmet/pull/1110">#1110</a>
(<a href="https://github.com/orionarcher">orionarcher</a>)</li>
<li>Automated dependency upgrades <a
href="https://redirect.github.com/materialsproject/emmet/pull/1109">#1109</a>
(<a href="https://github.com/tschaume">tschaume</a>)</li>
</ul>
<h2><a
href="https://github.com/materialsproject/emmet/tree/v0.84.2rc10">v0.84.2rc10</a>
(2024-09-19)</h2>
<p><a
href="https://github.com/materialsproject/emmet/compare/v0.84.2rc9...v0.84.2rc10">Full
Changelog</a></p>
<p><strong>Merged pull requests:</strong></p>
<ul>
<li>make calc type enums IgnoreCase <a
href="https://redirect.github.com/materialsproject/emmet/pull/1108">#1108</a>
(<a href="https://github.com/tsmathis">tsmathis</a>)</li>
<li>Automated dependency upgrades <a
href="https://redirect.github.com/materialsproject/emmet/pull/1107">#1107</a>
(<a href="https://github.com/tschaume">tschaume</a>)</li>
</ul>
<h2><a
href="https://github.com/materialsproject/emmet/tree/v0.84.2rc9">v0.84.2rc9</a>
(2024-09-19)</h2>
<p><a
href="https://github.com/materialsproject/emmet/compare/v0.84.2rc8...v0.84.2rc9">Full
Changelog</a></p>
<p><strong>Merged pull requests:</strong></p>
<ul>
<li>Reverting MPCules PR <a
href="https://redirect.github.com/materialsproject/emmet/issues/926">#926</a>
<a
href="https://redirect.github.com/materialsproject/emmet/pull/1106">#1106</a>
(<a href="https://github.com/tschaume">tschaume</a>)</li>
</ul>
<h2><a
href="https://github.com/materialsproject/emmet/tree/v0.84.2rc8">v0.84.2rc8</a>
(2024-09-19)</h2>
<p><a
href="https://github.com/materialsproject/emmet/compare/v0.84.2rc7...v0.84.2rc8">Full
Changelog</a></p>
<p><strong>Fixed bugs:</strong></p>
<ul>
<li>[Bug]: Molecules calc types still trying to import missing enums <a
href="https://redirect.github.com/materialsproject/emmet/issues/1089">#1089</a></li>
<li>fix logic bug in batch_id validatoin <a
href="https://redirect.github.com/materialsproject/emmet/pull/1091">#1091</a>
(<a href="https://github.com/tsmathis">tsmathis</a>)</li>
</ul>
<p><strong>Merged pull requests:</strong></p>
<ul>
<li>Update enums actions <a
href="https://redirect.github.com/materialsproject/emmet/pull/1104">#1104</a>
(<a href="https://github.com/tsmathis">tsmathis</a>)</li>
<li>Replace | with Union in OpenMM flow <a
href="https://redirect.github.com/materialsproject/emmet/pull/1103">#1103</a>
(<a href="https://github.com/orionarcher">orionarcher</a>)</li>
<li>Automated dependency upgrades <a
href="https://redirect.github.com/materialsproject/emmet/pull/1100">#1100</a>
(<a href="https://github.com/tschaume">tschaume</a>)</li>
<li>force dynamic enum generation for emmet-core <a
href="https://redirect.github.com/materialsproject/emmet/pull/1097">#1097</a>
(<a href="https://github.com/tsmathis">tsmathis</a>)</li>
<li>Automated dependency upgrades <a
href="https://redirect.github.com/materialsproject/emmet/pull/1096">#1096</a>
(<a href="https://github.com/tschaume">tschaume</a>)</li>
<li>Generate enums in Github Actions <a
href="https://redirect.github.com/materialsproject/emmet/pull/1095">#1095</a>
(<a href="https://github.com/tschaume">tschaume</a>)</li>
<li>linting for qchem <a
href="https://redirect.github.com/materialsproject/emmet/pull/1093">#1093</a>
(<a href="https://github.com/tsmathis">tsmathis</a>)</li>
<li>Qchem enums <a
href="https://redirect.github.com/materialsproject/emmet/pull/1092">#1092</a>
(<a href="https://github.com/tsmathis">tsmathis</a>)</li>
<li>Automated dependency upgrades <a
href="https://redirect.github.com/materialsproject/emmet/pull/1090">#1090</a>
(<a href="https://github.com/tschaume">tschaume</a>)</li>
<li>Refactor and small updates to OpenMM and OpenFF task documents <a
href="https://redirect.github.com/materialsproject/emmet/pull/1087">#1087</a>
(<a href="https://github.com/orionarcher">orionarcher</a>)</li>
<li>Automated dependency upgrades <a
href="https://redirect.github.com/materialsproject/emmet/pull/1086">#1086</a>
(<a href="https://github.com/tschaume">tschaume</a>)</li>
<li>Add convenience util func for generating robocrys descriptions <a
href="https://redirect.github.com/materialsproject/emmet/pull/1076">#1076</a>
(<a href="https://github.com/tsmathis">tsmathis</a>)</li>
<li>Remove unnecessary indepencence checking <a
href="https://redirect.github.com/materialsproject/emmet/pull/767">#767</a>
(<a href="https://github.com/mjwen">mjwen</a>)</li>
</ul>
<!-- raw HTML omitted -->
</blockquote>
<p>... (truncated)</p>
</details>
<details>
<summary>Commits</summary>
<ul>
<li><a
href="https://github.com/materialsproject/emmet/commit/dead5b57a9c8b2bd99c4c281ff36c6646bdaf17c"><code>dead5b5</code></a>
linting</li>
<li><a
href="https://github.com/materialsproject/emmet/commit/d19188a1786ed4e135f73486f582c523af8459e3"><code>d19188a</code></a>
Merge pull request <a
href="https://redirect.github.com/materialsproject/emmet/issues/1110">#1110</a>
from orionarcher/11th_hour_renaming</li>
<li><a
href="https://github.com/materialsproject/emmet/commit/66cbfa702729b821170c68209d9631054a46ec00"><code>66cbfa7</code></a>
Change name of interchange_meta -&gt; mol_specs and add structure to
MDTaskDocum...</li>
<li><a
href="https://github.com/materialsproject/emmet/commit/246b4785e8b080670f04f6da77eb928b30a08b8e"><code>246b478</code></a>
upgrade dependencies for deployment</li>
<li><a
href="https://github.com/materialsproject/emmet/commit/b4474d92748d94f8ba6e0288177e4fcbb92e2162"><code>b4474d9</code></a>
Automated dependency upgrades (<a
href="https://redirect.github.com/materialsproject/emmet/issues/1109">#1109</a>)</li>
<li><a
href="https://github.com/materialsproject/emmet/commit/42494fe9fccc08e5dfe83d0433bbdf8073fc060a"><code>42494fe</code></a>
Updated CHANGELOG.md</li>
<li><a
href="https://github.com/materialsproject/emmet/commit/fbfb7e77c08c38727e3b874df5c74129ebe4c6c1"><code>fbfb7e7</code></a>
[automated commit] update calc type enums</li>
<li><a
href="https://github.com/materialsproject/emmet/commit/2fe0663b2b6acc62dea738be0fd1bbd6dad647ae"><code>2fe0663</code></a>
make calc type enums IgnoreCase</li>
<li><a
href="https://github.com/materialsproject/emmet/commit/bc9785ef8eafbe2533a9052964cdd773c8fc9eec"><code>bc9785e</code></a>
Revert &quot;new mongo host env var&quot;</li>
<li><a
href="https://github.com/materialsproject/emmet/commit/3afe98b56ab46fcddd7e9ac07075e5de7221c49e"><code>3afe98b</code></a>
upgrade dependencies for deployment</li>
<li>Additional commits viewable in <a
href="https://github.com/materialsproject/emmet/compare/v0.83.6...v0.84.2">compare
view</a></li>
</ul>
</details>
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  2. Bump prefect[dask] from 3.0.2 to 3.0.3 (Quantum-Accelerators#2478) 

    Bumps [prefect[dask]](https://github.com/PrefectHQ/prefect) from 3.0.2
to 3.0.3.
<details>
<summary>Release notes</summary>
<p><em>Sourced from <a
href="https://github.com/PrefectHQ/prefect/releases">prefect[dask]'s
releases</a>.</em></p>
<blockquote>
<h2>Cache Rules Everything Around Me</h2>
<p>This release introduces improvements to cache policy configuration,
offering developers more control and flexibility in managing task result
caching:</p>
<ul>
<li>Customizable Storage Location: Specify where cache entries are
stored using the <code>key_storage</code> parameter.</li>
<li>Configurable Isolation Level: Set the isolation level for cache
access with the <code>isolation_level</code> parameter.</li>
<li>Locking Mechanism: Implement concurrent access control using the
<code>lock_manager</code> parameter.</li>
</ul>
<p>These enhancements allow for more sophisticated caching strategies,
improving performance and resource management in complex workflows.</p>
<p>To learn more about these changes, check out the <a
href="https://docs.prefect.io/3.0/develop/task-caching#customizing-the-cache">task
caching docs</a>.</p>
<h3>New Features 🎉</h3>
<ul>
<li>Add <code>key_storage</code>, <code>isolation_level</code> and
<code>lock_manager</code> configuration to cache policies by <a
href="https://github.com/desertaxle"><code>@​desertaxle</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15382">PrefectHQ/prefect#15382</a></li>
</ul>
<h3>Enhancements ➕➕</h3>
<ul>
<li>Adds settings to control server CORS configuration by <a
href="https://github.com/desertaxle"><code>@​desertaxle</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15396">PrefectHQ/prefect#15396</a></li>
<li>Add ability to specify <code>ConcurrencyOptions</code> by <a
href="https://github.com/jeanluciano"><code>@​jeanluciano</code></a> in
<a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15291">PrefectHQ/prefect#15291</a></li>
<li>Add <code>concurrency_limit</code> field to <code>flow.serve</code>
by <a
href="https://github.com/jeanluciano"><code>@​jeanluciano</code></a> in
<a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15376">PrefectHQ/prefect#15376</a></li>
<li>Allow a rich object to be passed to <code>concurrency_limit</code>
in client methods by <a
href="https://github.com/jeanluciano"><code>@​jeanluciano</code></a> in
<a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15425">PrefectHQ/prefect#15425</a></li>
<li>Add support for insecure webhooks by <a
href="https://github.com/westford14"><code>@​westford14</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15402">PrefectHQ/prefect#15402</a></li>
<li>Improve deployment concurrency GCL management by <a
href="https://github.com/collincchoy"><code>@​collincchoy</code></a> in
<a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15426">PrefectHQ/prefect#15426</a></li>
</ul>
<h3>Bug Fixes 🐞</h3>
<ul>
<li>Preserve <code>flow.name</code> with
<code>RunnerDeployment.from_storage</code> by <a
href="https://github.com/zzstoatzz"><code>@​zzstoatzz</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15393">PrefectHQ/prefect#15393</a></li>
<li>Lazy import <code>ray</code> to fix server startup issues by <a
href="https://github.com/desertaxle"><code>@​desertaxle</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15392">PrefectHQ/prefect#15392</a></li>
<li>Handle unnamed lambdas for consistency by <a
href="https://github.com/zzstoatzz"><code>@​zzstoatzz</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15400">PrefectHQ/prefect#15400</a></li>
<li>Fix task linking by <a
href="https://github.com/desertaxle"><code>@​desertaxle</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15418">PrefectHQ/prefect#15418</a></li>
<li>Fix ephemeral server start command for Windows by <a
href="https://github.com/desertaxle"><code>@​desertaxle</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15421">PrefectHQ/prefect#15421</a></li>
<li>Fix task run count when a task is configured with
<code>retry_delay_seconds</code> by <a
href="https://github.com/desertaxle"><code>@​desertaxle</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15424">PrefectHQ/prefect#15424</a></li>
<li>Fix bug where task cache storage is misconfigured by <a
href="https://github.com/desertaxle"><code>@​desertaxle</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15433">PrefectHQ/prefect#15433</a></li>
<li>Update task engine to increment <code>run_count</code> when entering
<code>RUNNING</code> state by <a
href="https://github.com/desertaxle"><code>@​desertaxle</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15436">PrefectHQ/prefect#15436</a></li>
</ul>
<h3>Integrations &amp; Dependencies 🤝</h3>
<ul>
<li>Add environment variables from GCP secrets to cloud run job v2
workers by <a
href="https://github.com/Ultramann"><code>@​Ultramann</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15423">PrefectHQ/prefect#15423</a></li>
<li>Prepare <code>prefect-redis</code> for <code>0.2.0</code> release by
<a href="https://github.com/desertaxle"><code>@​desertaxle</code></a> in
<a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15409">PrefectHQ/prefect#15409</a></li>
<li>Add <code>AzureBlobStorageContainer.list_blobs</code> method by <a
href="https://github.com/westford14"><code>@​westford14</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15390">PrefectHQ/prefect#15390</a></li>
<li>Add <code>oracledb</code> driver support in
<code>prefect-sqlalchemy</code> by <a
href="https://github.com/Ben-Taarit"><code>@​Ben-Taarit</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15385">PrefectHQ/prefect#15385</a></li>
</ul>
<h3>Development &amp; Tidiness 🧹</h3>
<ul>
<li>Add docs for configuring storage and isolation for cache policies by
<a href="https://github.com/desertaxle"><code>@​desertaxle</code></a> in
<a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15397">PrefectHQ/prefect#15397</a></li>
<li>Improve type hinting docs for sync_compatible by <a
href="https://github.com/benjamincerigo"><code>@​benjamincerigo</code></a>
in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15327">PrefectHQ/prefect#15327</a></li>
<li>Refactors <code>__add__</code> and <code>__sub__</code> on cache
policies by <a
href="https://github.com/desertaxle"><code>@​desertaxle</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15379">PrefectHQ/prefect#15379</a></li>
<li>Add <code>mypy</code> type checking to <code>/models</code> by <a
href="https://github.com/bunchesofdonald"><code>@​bunchesofdonald</code></a>
in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15062">PrefectHQ/prefect#15062</a></li>
<li>Only load collections once by <a
href="https://github.com/abrookins"><code>@​abrookins</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15344">PrefectHQ/prefect#15344</a></li>
<li>Bump vue from 3.5.4 to 3.5.5 in /ui by <a
href="https://github.com/dependabot"><code>@​dependabot</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15386">PrefectHQ/prefect#15386</a></li>
<li>Bump typescript from 5.5.4 to 5.6.2 in /ui by <a
href="https://github.com/dependabot"><code>@​dependabot</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15387">PrefectHQ/prefect#15387</a></li>
<li>Bump tailwindcss from 3.4.10 to 3.4.11 in /ui by <a
href="https://github.com/dependabot"><code>@​dependabot</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15388">PrefectHQ/prefect#15388</a></li>
<li>Bump vite from 5.4.2 to 5.4.5 in /ui by <a
href="https://github.com/dependabot"><code>@​dependabot</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15372">PrefectHQ/prefect#15372</a></li>
<li>Bump vue-router from 4.4.3 to 4.4.5 in /ui by <a
href="https://github.com/dependabot"><code>@​dependabot</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15389">PrefectHQ/prefect#15389</a></li>
<li>Update <code>@​prefecthq/prefect-ui-library</code> to version 3.9.5
by <a
href="https://github.com/marvin-robot"><code>@​marvin-robot</code></a>
in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15411">PrefectHQ/prefect#15411</a></li>
<li>Bump vite from 5.4.5 to 5.4.6 in /ui by <a
href="https://github.com/dependabot"><code>@​dependabot</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15410">PrefectHQ/prefect#15410</a></li>
<li>Update <code>@​prefecthq/prefect-ui-library</code> to version 3.10.0
by <a
href="https://github.com/marvin-robot"><code>@​marvin-robot</code></a>
in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15419">PrefectHQ/prefect#15419</a></li>
</ul>
<h2>New Contributors</h2>
<ul>
<li><a
href="https://github.com/benjamincerigo"><code>@​benjamincerigo</code></a>
made their first contribution in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15327">PrefectHQ/prefect#15327</a></li>
</ul>
<!-- raw HTML omitted -->
</blockquote>
<p>... (truncated)</p>
</details>
<details>
<summary>Commits</summary>
<ul>
<li><a
href="https://github.com/PrefectHQ/prefect/commit/d9c51bc341df87b97647560caec0c12560d40748"><code>d9c51bc</code></a>
Fix incorrect imports in task caching example (<a
href="https://redirect.github.com/PrefectHQ/prefect/issues/15445">#15445</a>)</li>
<li><a
href="https://github.com/PrefectHQ/prefect/commit/4ee7d12bf25356145e986608d9860f162b60e934"><code>4ee7d12</code></a>
Improve deployment concurrency GCL management (<a
href="https://redirect.github.com/PrefectHQ/prefect/issues/15426">#15426</a>)</li>
<li><a
href="https://github.com/PrefectHQ/prefect/commit/bb96af8350d0772637b8f62ced2e9b838f866c89"><code>bb96af8</code></a>
Update <code>@​prefecthq/prefect-ui-library</code> to version 3.10.1 (<a
href="https://redirect.github.com/PrefectHQ/prefect/issues/15441">#15441</a>)</li>
<li><a
href="https://github.com/PrefectHQ/prefect/commit/ab6c49da7cbade5026d194a7f8a74fc3ce3d0cd5"><code>ab6c49d</code></a>
Update task engine to increment <code>run_count</code> when entering
<code>RUNNING</code> state (<a
href="https://redirect.github.com/PrefectHQ/prefect/issues/1">#1</a>...</li>
<li><a
href="https://github.com/PrefectHQ/prefect/commit/e248442a1414aeb69acd607ca22fe841381a215d"><code>e248442</code></a>
Fix bug where task cache storage is misconfigured (<a
href="https://redirect.github.com/PrefectHQ/prefect/issues/15433">#15433</a>)</li>
<li><a
href="https://github.com/PrefectHQ/prefect/commit/54f6d06ad393a1e617311f5e800ebce84a8f2cc0"><code>54f6d06</code></a>
Update deployment client API to take an Union type for
<code>concurrency_limit</code> (#...</li>
<li><a
href="https://github.com/PrefectHQ/prefect/commit/a09aacc388a69b70add28ad632f13bffac8e07e6"><code>a09aacc</code></a>
Fix task run count when a task is configured with
<code>retry_delay_seconds</code> (<a
href="https://redirect.github.com/PrefectHQ/prefect/issues/15424">#15424</a>)</li>
<li><a
href="https://github.com/PrefectHQ/prefect/commit/3e587103c4204808b3463661049779202452aaee"><code>3e58710</code></a>
Prepare <code>prefect-redis</code> for <code>0.2.0</code> release (<a
href="https://redirect.github.com/PrefectHQ/prefect/issues/15409">#15409</a>)</li>
<li><a
href="https://github.com/PrefectHQ/prefect/commit/6b8cc51a41bf7e8832ceb2416ea40779b0e773cd"><code>6b8cc51</code></a>
Add docs for configuring storage and isolation for cache policies (<a
href="https://redirect.github.com/PrefectHQ/prefect/issues/15397">#15397</a>)</li>
<li><a
href="https://github.com/PrefectHQ/prefect/commit/7de0aaa24ef95dc8d6a4dc7a0cb1dde437076687"><code>7de0aaa</code></a>
Adding support for insecure webhooks (<a
href="https://redirect.github.com/PrefectHQ/prefect/issues/15402">#15402</a>)</li>
<li>Additional commits viewable in <a
href="https://github.com/PrefectHQ/prefect/compare/3.0.2...3.0.3">compare
view</a></li>
</ul>
</details>
<br />


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  3. Bump pydantic from 2.9.1 to 2.9.2 (Quantum-Accelerators#2476) 

    Bumps [pydantic](https://github.com/pydantic/pydantic) from 2.9.1 to
2.9.2.
<details>
<summary>Release notes</summary>
<p><em>Sourced from <a
href="https://github.com/pydantic/pydantic/releases">pydantic's
releases</a>.</em></p>
<blockquote>
<h2>v2.9.2 (2024-09-17)</h2>
<h2>What's Changed</h2>
<h3>Fixes</h3>
<ul>
<li>Do not error when trying to evaluate annotations of private
attributes by <a
href="https://github.com/Viicos"><code>@​Viicos</code></a> in <a
href="https://redirect.github.com/pydantic/pydantic/pull/10358">#10358</a></li>
<li>Adding notes on designing sound <code>Callable</code> discriminators
by <a
href="https://github.com/sydney-runkle"><code>@​sydney-runkle</code></a>
in <a
href="https://redirect.github.com/pydantic/pydantic/pull/10400">#10400</a></li>
<li>Fix serialization schema generation when using
<code>PlainValidator</code> by <a
href="https://github.com/Viicos"><code>@​Viicos</code></a> in <a
href="https://redirect.github.com/pydantic/pydantic/pull/10427">#10427</a></li>
<li>Fix <code>Union</code> serialization warnings by <a
href="https://github.com/sydney-runkle"><code>@​sydney-runkle</code></a>
in <a
href="https://redirect.github.com/pydantic/pydantic-core/pull/1449">pydantic/pydantic-core#1449</a></li>
<li>Fix variance issue in <code>_IncEx</code> type alias, only allow
<code>True</code> by <a
href="https://github.com/Viicos"><code>@​Viicos</code></a> in <a
href="https://redirect.github.com/pydantic/pydantic/pull/10414">#10414</a></li>
<li>Fix <code>ZoneInfo</code> validation with various invalid types by
<a
href="https://github.com/sydney-runkle"><code>@​sydney-runkle</code></a>
in <a
href="https://redirect.github.com/pydantic/pydantic/pull/10408">#10408</a></li>
</ul>
<p><strong>Full Changelog</strong>: <a
href="https://github.com/pydantic/pydantic/compare/v2.9.1...v2.9.2">https://github.com/pydantic/pydantic/compare/v2.9.1...v2.9.2</a></p>
</blockquote>
</details>
<details>
<summary>Changelog</summary>
<p><em>Sourced from <a
href="https://github.com/pydantic/pydantic/blob/main/HISTORY.md">pydantic's
changelog</a>.</em></p>
<blockquote>
<h2>v2.9.2 (2024-09-17)</h2>
<p><a
href="https://github.com/pydantic/pydantic/releases/tag/v2.9.2">GitHub
release</a></p>
<h3>What's Changed</h3>
<h4>Fixes</h4>
<ul>
<li>Do not error when trying to evaluate annotations of private
attributes by <a
href="https://github.com/Viicos"><code>@​Viicos</code></a> in <a
href="https://redirect.github.com/pydantic/pydantic/pull/10358">#10358</a></li>
<li>Adding notes on designing sound <code>Callable</code> discriminators
by <a
href="https://github.com/sydney-runkle"><code>@​sydney-runkle</code></a>
in <a
href="https://redirect.github.com/pydantic/pydantic/pull/10400">#10400</a></li>
<li>Fix serialization schema generation when using
<code>PlainValidator</code> by <a
href="https://github.com/Viicos"><code>@​Viicos</code></a> in <a
href="https://redirect.github.com/pydantic/pydantic/pull/10427">#10427</a></li>
<li>Fix <code>Union</code> serialization warnings by <a
href="https://github.com/sydney-runkle"><code>@​sydney-runkle</code></a>
in <a
href="https://redirect.github.com/pydantic/pydantic-core/pull/1449">pydantic/pydantic-core#1449</a></li>
<li>Fix variance issue in <code>_IncEx</code> type alias, only allow
<code>True</code> by <a
href="https://github.com/Viicos"><code>@​Viicos</code></a> in <a
href="https://redirect.github.com/pydantic/pydantic/pull/10414">#10414</a></li>
<li>Fix <code>ZoneInfo</code> validation with various invalid types by
<a
href="https://github.com/sydney-runkle"><code>@​sydney-runkle</code></a>
in <a
href="https://redirect.github.com/pydantic/pydantic/pull/10408">#10408</a></li>
</ul>
</blockquote>
</details>
<details>
<summary>Commits</summary>
<ul>
<li><a
href="https://github.com/pydantic/pydantic/commit/7cedbfb03df82ac55c844c97e6f975359cb51bb9"><code>7cedbfb</code></a>
history updates</li>
<li><a
href="https://github.com/pydantic/pydantic/commit/7eab2b8f7565077410ee6b5f59efc2a8245a7e34"><code>7eab2b8</code></a>
v bump</li>
<li><a
href="https://github.com/pydantic/pydantic/commit/c0a288f1457734c0ae7ea8d3ae2f5e458327c4cd"><code>c0a288f</code></a>
Fix <code>ZoneInfo</code> with various invalid types (<a
href="https://redirect.github.com/pydantic/pydantic/issues/10408">#10408</a>)</li>
<li><a
href="https://github.com/pydantic/pydantic/commit/ea6115de0f36461b8fa9638c49249ebd4b9fd806"><code>ea6115d</code></a>
Fix variance issue in <code>_IncEx</code> type alias, only allow
<code>True</code> (<a
href="https://redirect.github.com/pydantic/pydantic/issues/10414">#10414</a>)</li>
<li><a
href="https://github.com/pydantic/pydantic/commit/fbfe25a1195c1055034581e1a48ff6308231d70c"><code>fbfe25a</code></a>
Fix serialization schema generation when using
<code>PlainValidator</code> (<a
href="https://redirect.github.com/pydantic/pydantic/issues/10427">#10427</a>)</li>
<li><a
href="https://github.com/pydantic/pydantic/commit/26cff3ccf65f29fd503c1357280a9f4d87f41fd6"><code>26cff3c</code></a>
Adding notes on designing callable discriminators (<a
href="https://redirect.github.com/pydantic/pydantic/issues/10400">#10400</a>)</li>
<li><a
href="https://github.com/pydantic/pydantic/commit/8a0e7adf6ac6d31056818f9bf8ce5a9dab6c9a6e"><code>8a0e7ad</code></a>
Do not error when trying to evaluate annotations of private attributes
(<a
href="https://redirect.github.com/pydantic/pydantic/issues/10358">#10358</a>)</li>
<li>See full diff in <a
href="https://github.com/pydantic/pydantic/compare/v2.9.1...v2.9.2">compare
view</a></li>
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  4. Bump pymatgen from 2024.9.17 to 2024.9.17.1 (Quantum-Accelerators#2477) 

    Bumps [pymatgen](https://github.com/materialsproject/pymatgen) from
2024.9.17 to 2024.9.17.1.
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fix chempot_diagram (<a
href="https://redirect.github.com/materialsproject/pymatgen/issues/4072">#4072</a>)</li>
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Commits on Sep 26, 2024

  1. Bump parsl[monitoring] from 2024.9.16 to 2024.9.23 (Quantum-Accelerat… 

    …ors#2479)

Bumps [parsl[monitoring]](https://github.com/Parsl/parsl) from 2024.9.16
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Commits on Sep 30, 2024

  1. Bump atomate2 from 0.0.14 to 0.0.16 (Quantum-Accelerators#2480) 

    Bumps [atomate2](https://github.com/materialsproject/atomate2) from
0.0.14 to 0.0.16.
<details>
<summary>Release notes</summary>
<p><em>Sourced from <a
href="https://github.com/materialsproject/atomate2/releases">atomate2's
releases</a>.</em></p>
<blockquote>
<h2>v0.0.16</h2>
<p>This release brings lots of new workflows and support for all ASE
calculators.</p>
<h3>New Features 🎉</h3>
<ul>
<li>Anharmonicity Quantification workflow by <a
href="https://github.com/4kevinbeck5"><code>@​4kevinbeck5</code></a> in
<a
href="https://redirect.github.com/materialsproject/atomate2/pull/901">materialsproject/atomate2#901</a></li>
<li>Workflow for Quasi-harmonic approximation (forcefields and VASP) by
<a href="https://github.com/JaGeo"><code>@​JaGeo</code></a> in <a
href="https://redirect.github.com/materialsproject/atomate2/pull/903">materialsproject/atomate2#903</a></li>
<li>Atomate2 OpenMM integration &amp; broader classical MD framework by
<a href="https://github.com/orionarcher"><code>@​orionarcher</code></a>
in <a
href="https://redirect.github.com/materialsproject/atomate2/pull/782">materialsproject/atomate2#782</a></li>
<li>Frequency Flattening Optimizer by <a
href="https://github.com/rohithsrinivaas"><code>@​rohithsrinivaas</code></a>
in <a
href="https://redirect.github.com/materialsproject/atomate2/pull/863">materialsproject/atomate2#863</a></li>
<li>Including VASP surface adsorption flow by <a
href="https://github.com/itsduowang"><code>@​itsduowang</code></a> in <a
href="https://redirect.github.com/materialsproject/atomate2/pull/691">materialsproject/atomate2#691</a></li>
<li>Generalize forcefields for generic ASE calculator support by <a
href="https://github.com/esoteric-ephemera"><code>@​esoteric-ephemera</code></a>
in <a
href="https://redirect.github.com/materialsproject/atomate2/pull/940">materialsproject/atomate2#940</a></li>
</ul>
<h3>Documentation 📖</h3>
<ul>
<li>Input set tutorial by <a
href="https://github.com/JonathanSchmidt1"><code>@​JonathanSchmidt1</code></a>
in <a
href="https://redirect.github.com/materialsproject/atomate2/pull/780">materialsproject/atomate2#780</a></li>
</ul>
<h3>House-Keeping 🧹</h3>
<ul>
<li>Remove emmet <code>==</code> pin in <code>pyproject.toml</code> and
update version in <code>strict</code> by <a
href="https://github.com/Andrew-S-Rosen"><code>@​Andrew-S-Rosen</code></a>
in <a
href="https://redirect.github.com/materialsproject/atomate2/pull/988">materialsproject/atomate2#988</a></li>
</ul>
<h3>New Contributors</h3>
<ul>
<li><a
href="https://github.com/4kevinbeck5"><code>@​4kevinbeck5</code></a>
made their first contribution in <a
href="https://redirect.github.com/materialsproject/atomate2/pull/901">materialsproject/atomate2#901</a></li>
<li><a
href="https://github.com/orionarcher"><code>@​orionarcher</code></a>
made their first contribution in <a
href="https://redirect.github.com/materialsproject/atomate2/pull/782">materialsproject/atomate2#782</a></li>
<li><a
href="https://github.com/rohithsrinivaas"><code>@​rohithsrinivaas</code></a>
made their first contribution in <a
href="https://redirect.github.com/materialsproject/atomate2/pull/863">materialsproject/atomate2#863</a></li>
<li><a
href="https://github.com/itsduowang"><code>@​itsduowang</code></a> made
their first contribution in <a
href="https://redirect.github.com/materialsproject/atomate2/pull/691">materialsproject/atomate2#691</a></li>
</ul>
<p><strong>Full Changelog</strong>: <a
href="https://github.com/materialsproject/atomate2/compare/v0.0.15...v0.0.16">https://github.com/materialsproject/atomate2/compare/v0.0.15...v0.0.16</a></p>
<h2>v0.0.15</h2>
<p><strong>NOTE</strong>: This version updates the VASP workflows to use
input sets defined in pymatgen. Please make sure your pymatgen version
is updated accordingly.</p>
<h3>New Features 🎉</h3>
<ul>
<li>Add nequip force field relax- and staticmaker and corresponding
tests by <a
href="https://github.com/JonathanSchmidt1"><code>@​JonathanSchmidt1</code></a>
in <a
href="https://redirect.github.com/materialsproject/atomate2/pull/764">materialsproject/atomate2#764</a></li>
<li>Porting qchem into atomate2 by <a
href="https://github.com/rdguha1995"><code>@​rdguha1995</code></a> in <a
href="https://redirect.github.com/materialsproject/atomate2/pull/689">materialsproject/atomate2#689</a></li>
<li>Forcefield molecular dynamics and forcefield refactor by <a
href="https://github.com/esoteric-ephemera"><code>@​esoteric-ephemera</code></a>
in <a
href="https://redirect.github.com/materialsproject/atomate2/pull/722">materialsproject/atomate2#722</a></li>
</ul>
<!-- raw HTML omitted -->
</blockquote>
<p>... (truncated)</p>
</details>
<details>
<summary>Changelog</summary>
<p><em>Sourced from <a
href="https://github.com/materialsproject/atomate2/blob/main/CHANGELOG.md">atomate2's
changelog</a>.</em></p>
<blockquote>
<h2>v0.0.16</h2>
<p>This release brings lots of new workflows and support for all ASE
calculators.</p>
<h3>New Features 🎉</h3>
<ul>
<li>Anharmonicity Quantification workflow by <a
href="https://github.com/4kevinbeck5"><code>@​4kevinbeck5</code></a> in
<a
href="https://redirect.github.com/materialsproject/atomate2/pull/901">materialsproject/atomate2#901</a></li>
<li>Workflow for Quasi-harmonic approximation (forcefields and VASP) by
<a href="https://github.com/JaGeo"><code>@​JaGeo</code></a> in <a
href="https://redirect.github.com/materialsproject/atomate2/pull/903">materialsproject/atomate2#903</a></li>
<li>Atomate2 OpenMM integration &amp; broader classical MD framework by
<a href="https://github.com/orionarcher"><code>@​orionarcher</code></a>
in <a
href="https://redirect.github.com/materialsproject/atomate2/pull/782">materialsproject/atomate2#782</a></li>
<li>Frequency Flattening Optimizer by <a
href="https://github.com/rohithsrinivaas"><code>@​rohithsrinivaas</code></a>
in <a
href="https://redirect.github.com/materialsproject/atomate2/pull/863">materialsproject/atomate2#863</a></li>
<li>Including VASP surface adsorption flow by <a
href="https://github.com/itsduowang"><code>@​itsduowang</code></a> in <a
href="https://redirect.github.com/materialsproject/atomate2/pull/691">materialsproject/atomate2#691</a></li>
<li>Generalize forcefields for generic ASE calculator support by <a
href="https://github.com/esoteric-ephemera"><code>@​esoteric-ephemera</code></a>
in <a
href="https://redirect.github.com/materialsproject/atomate2/pull/940">materialsproject/atomate2#940</a></li>
</ul>
<h3>Documentation 📖</h3>
<ul>
<li>Input set tutorial by <a
href="https://github.com/JonathanSchmidt1"><code>@​JonathanSchmidt1</code></a>
in <a
href="https://redirect.github.com/materialsproject/atomate2/pull/780">materialsproject/atomate2#780</a></li>
</ul>
<h3>House-Keeping 🧹</h3>
<ul>
<li>Remove emmet <code>==</code> pin in <code>pyproject.toml</code> and
update version in <code>strict</code> by <a
href="https://github.com/Andrew-S-Rosen"><code>@​Andrew-S-Rosen</code></a>
in <a
href="https://redirect.github.com/materialsproject/atomate2/pull/988">materialsproject/atomate2#988</a></li>
</ul>
<h3>New Contributors</h3>
<ul>
<li><a
href="https://github.com/4kevinbeck5"><code>@​4kevinbeck5</code></a>
made their first contribution in <a
href="https://redirect.github.com/materialsproject/atomate2/pull/901">materialsproject/atomate2#901</a></li>
<li><a
href="https://github.com/orionarcher"><code>@​orionarcher</code></a>
made their first contribution in <a
href="https://redirect.github.com/materialsproject/atomate2/pull/782">materialsproject/atomate2#782</a></li>
<li><a
href="https://github.com/rohithsrinivaas"><code>@​rohithsrinivaas</code></a>
made their first contribution in <a
href="https://redirect.github.com/materialsproject/atomate2/pull/863">materialsproject/atomate2#863</a></li>
<li><a
href="https://github.com/itsduowang"><code>@​itsduowang</code></a> made
their first contribution in <a
href="https://redirect.github.com/materialsproject/atomate2/pull/691">materialsproject/atomate2#691</a></li>
</ul>
<p><strong>Full Changelog</strong>: <a
href="https://github.com/materialsproject/atomate2/compare/v0.0.15...v0.0.16">https://github.com/materialsproject/atomate2/compare/v0.0.15...v0.0.16</a></p>
<h2>v0.0.15</h2>
<p><strong>NOTE</strong>: This version updates the VASP workflows to use
input sets defined in pymatgen. Please make sure your pymatgen version
is updated accordingly.</p>
<h3>New Features 🎉</h3>
<ul>
<li>Add nequip force field relax- and staticmaker and corresponding
tests by <a
href="https://github.com/JonathanSchmidt1"><code>@​JonathanSchmidt1</code></a>
in <a
href="https://redirect.github.com/materialsproject/atomate2/pull/764">materialsproject/atomate2#764</a></li>
<li>Porting qchem into atomate2 by <a
href="https://github.com/rdguha1995"><code>@​rdguha1995</code></a> in <a
href="https://redirect.github.com/materialsproject/atomate2/pull/689">materialsproject/atomate2#689</a></li>
<li>Forcefield molecular dynamics and forcefield refactor by <a
href="https://github.com/esoteric-ephemera"><code>@​esoteric-ephemera</code></a>
in <a
href="https://redirect.github.com/materialsproject/atomate2/pull/722">materialsproject/atomate2#722</a></li>
<li>Abinit workflows: static, non-scf and relaxation. by <a
href="https://github.com/davidwaroquiers"><code>@​davidwaroquiers</code></a>
in <a
href="https://redirect.github.com/materialsproject/atomate2/pull/183">materialsproject/atomate2#183</a></li>
<li>Add magnetic orderings workflow by <a
href="https://github.com/mattmcdermott"><code>@​mattmcdermott</code></a>
in <a
href="https://redirect.github.com/materialsproject/atomate2/pull/432">materialsproject/atomate2#432</a></li>
<li>Add elastic workflow for FHI-aims by <a
href="https://github.com/tpurcell90"><code>@​tpurcell90</code></a> in <a
href="https://redirect.github.com/materialsproject/atomate2/pull/871">materialsproject/atomate2#871</a></li>
<li>Transition to pymatgen VASP input sets by <a
href="https://github.com/esoteric-ephemera"><code>@​esoteric-ephemera</code></a>
in <a
href="https://redirect.github.com/materialsproject/atomate2/pull/854">materialsproject/atomate2#854</a></li>
<li>Add workflow to compute Gruneisen parameters by <a
href="https://github.com/naik-aakash"><code>@​naik-aakash</code></a> in
<a
href="https://redirect.github.com/materialsproject/atomate2/pull/752">materialsproject/atomate2#752</a></li>
</ul>
<h3>Bug Fixes 🐛</h3>
<ul>
<li>Fix tests and installation bug by <a
href="https://github.com/jmmshn"><code>@​jmmshn</code></a> in <a
href="https://redirect.github.com/materialsproject/atomate2/pull/765">materialsproject/atomate2#765</a></li>
<li>Add <code>revert_default_dtype</code> context manager to fix
clashing global <code>torch.dtype</code> between MACE and CHGNet by <a
href="https://github.com/janosh"><code>@​janosh</code></a> in <a
href="https://redirect.github.com/materialsproject/atomate2/pull/766">materialsproject/atomate2#766</a></li>
<li>Fix <code>TrajectoryObserver.to_ase_trajectory</code> return type by
<a href="https://github.com/janosh"><code>@​janosh</code></a> in <a
href="https://redirect.github.com/materialsproject/atomate2/pull/852">materialsproject/atomate2#852</a></li>
</ul>
<!-- raw HTML omitted -->
</blockquote>
<p>... (truncated)</p>
</details>
<details>
<summary>Commits</summary>
<ul>
<li><a
href="https://github.com/materialsproject/atomate2/commit/79aaf1554bdd101daf99009beb266ab2fa7ac754"><code>79aaf15</code></a>
Update changelog</li>
<li><a
href="https://github.com/materialsproject/atomate2/commit/fdb48943e19cc16dc824f58fd64e0fcab7f92209"><code>fdb4894</code></a>
Generalize forcefields for generic ASE calculator support (<a
href="https://redirect.github.com/materialsproject/atomate2/issues/940">#940</a>)</li>
<li><a
href="https://github.com/materialsproject/atomate2/commit/25139036388da31c3461818bb0f0b3b00ae71f7c"><code>2513903</code></a>
Including VASP surface adsorption flow (<a
href="https://redirect.github.com/materialsproject/atomate2/issues/691">#691</a>)</li>
<li><a
href="https://github.com/materialsproject/atomate2/commit/7377fca604877e6d1b521e84b4e9203b0f3f17b6"><code>7377fca</code></a>
Input set tutorial (<a
href="https://redirect.github.com/materialsproject/atomate2/issues/780">#780</a>)</li>
<li><a
href="https://github.com/materialsproject/atomate2/commit/5131932d5f6f130455bcf9457e5b155366c2bab3"><code>5131932</code></a>
Frequency Flattening Optimizer (<a
href="https://redirect.github.com/materialsproject/atomate2/issues/863">#863</a>)</li>
<li><a
href="https://github.com/materialsproject/atomate2/commit/3d6a3a3a61d290aed655a0a459ca6d3bdb534b4a"><code>3d6a3a3</code></a>
Atomate2 OpenMM integration &amp; broader classical MD framework (<a
href="https://redirect.github.com/materialsproject/atomate2/issues/782">#782</a>)</li>
<li><a
href="https://github.com/materialsproject/atomate2/commit/44038580b0a61fba31443efa3b5e3e1032ccae82"><code>4403858</code></a>
Remove emmet <code>==</code> pin in <code>pyproject.toml</code> and
update version in <code>strict</code> (<a
href="https://redirect.github.com/materialsproject/atomate2/issues/988">#988</a>)</li>
<li><a
href="https://github.com/materialsproject/atomate2/commit/8fe69351a18bba2f0198437b0e98860e61a2e6e7"><code>8fe6935</code></a>
Bump pydantic from 2.9.1 to 2.9.2 (<a
href="https://redirect.github.com/materialsproject/atomate2/issues/991">#991</a>)</li>
<li><a
href="https://github.com/materialsproject/atomate2/commit/b837d5d626cab576de7d361e2600bd7f62e97a2f"><code>b837d5d</code></a>
Bump sevenn from 0.9.3 to 0.9.3.post1 (<a
href="https://redirect.github.com/materialsproject/atomate2/issues/982">#982</a>)</li>
<li><a
href="https://github.com/materialsproject/atomate2/commit/1ddf2dd18bcceb6dd29b3f04c3db9771407a508f"><code>1ddf2dd</code></a>
Bump mp-api from 0.42.1 to 0.42.2 (<a
href="https://redirect.github.com/materialsproject/atomate2/issues/983">#983</a>)</li>
<li>Additional commits viewable in <a
href="https://github.com/materialsproject/atomate2/compare/v0.0.14...v0.0.16">compare
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  1. Bump dask[distributed] from 2024.9.0 to 2024.9.1 (Quantum-Accelerator… 

    …s#2481)

Bumps [dask[distributed]](https://github.com/dask/dask) from 2024.9.0 to
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  2. Bump maggma from 0.69.3 to 0.69.4 (Quantum-Accelerators#2482) 

    Bumps [maggma](https://github.com/materialsproject/maggma) from 0.69.3
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issue warning about state of open data stores and xfail tests that do
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Commits on Oct 2, 2024

  1. Bump parsl[monitoring] from 2024.9.23 to 2024.9.30 (Quantum-Accelerat… 

    …ors#2484)

Bumps [parsl[monitoring]](https://github.com/Parsl/parsl) from 2024.9.23
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  2. Bump prefect[dask] from 3.0.3 to 3.0.4 (Quantum-Accelerators#2483) 

    Bumps [prefect[dask]](https://github.com/PrefectHQ/prefect) from 3.0.3
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Fix dev nightly release errors (<a
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Fix bug in nightly release workflow (<a
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Commits on Oct 8, 2024

  1. fix doc of espresso.py (Quantum-Accelerators#2485) 

    Since it's relevant to Quantum Espresso, the "INCAR" used for VASP was
removed to avoid confusion.
Feel free to reject this pull request because it's just a small fix of
the document.

## Summary of Changes

Since it's relevant to Quantum Espresso, the "INCAR" used for VASP was
removed to avoid confusion.

### Requirements

- [ ] My PR is focused on a [single feature addition or
bugfix](https://docs.github.com/en/pull-requests/collaborating-with-pull-requests/getting-started/best-practices-for-pull-requests#write-small-prs).
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- [ ] My PR is on a [custom
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  2. pre-commit autoupdate (Quantum-Accelerators#2489) 

    <!--pre-commit.ci start-->
updates:
- [github.com/astral-sh/ruff-pre-commit: v0.6.3 →
v0.6.9](astral-sh/ruff-pre-commit@v0.6.3...v0.6.9)
- [github.com/pre-commit/pre-commit-hooks: v4.6.0 →
v5.0.0](pre-commit/pre-commit-hooks@v4.6.0...v5.0.0)
- [github.com/adamchainz/blacken-docs: 1.18.0 →
1.19.0](adamchainz/blacken-docs@1.18.0...1.19.0)
<!--pre-commit.ci end-->

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  3. Bump pymatgen from 2024.9.17.1 to 2024.10.3 (Quantum-Accelerators#2487) 

    Bumps [pymatgen](https://github.com/materialsproject/pymatgen) from
2024.9.17.1 to 2024.10.3.
<details>
<summary>Release notes</summary>
<p><em>Sourced from <a
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<blockquote>
<h2>v2024.10.3</h2>
<ul>
<li>Enable parsing of &quot;SCF energy&quot; and &quot;Total
energy&quot; from QCOutput for Q-chem 6.1.1+. (<a
href="https://github.com/Jaebeom-P"><code>@​Jaebeom-P</code></a>)</li>
<li>Fix dict equality check with numpy array (<a
href="https://github.com/DanielYang59"><code>@​DanielYang59</code></a>)</li>
<li>Fix usage of strict=True for zip in cp2k.outputs (<a
href="https://github.com/DanielYang59"><code>@​DanielYang59</code></a>)</li>
<li>Fix bug with species defaults (<a
href="https://github.com/tpurcell90"><code>@​tpurcell90</code></a>)</li>
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<ul>
<li>Enable parsing of &quot;SCF energy&quot; and &quot;Total
energy&quot; from QCOutput for Q-chem 6.1.1+. (<a
href="https://github.com/Jaebeom-P"><code>@​Jaebeom-P</code></a>)</li>
<li>Fix dict equality check with numpy array (<a
href="https://github.com/DanielYang59"><code>@​DanielYang59</code></a>)</li>
<li>Fix usage of strict=True for zip in cp2k.outputs (<a
href="https://github.com/DanielYang59"><code>@​DanielYang59</code></a>)</li>
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href="https://github.com/tpurcell90"><code>@​tpurcell90</code></a>)</li>
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<li><a
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Update docs</li>
<li><a
href="https://github.com/materialsproject/pymatgen/commit/6000add4f4f9f078165d88499e3f913c29ba5007"><code>6000add</code></a>
Update changelog. Update version.</li>
<li><a
href="https://github.com/materialsproject/pymatgen/commit/862fa35a02136b29532b1996572c7d5f1466dd4e"><code>862fa35</code></a>
Install <code>BoltzTraP2</code> directly through <code>uv</code> (<a
href="https://redirect.github.com/materialsproject/pymatgen/issues/4076">#4076</a>)</li>
<li><a
href="https://github.com/materialsproject/pymatgen/commit/4c76b5845ebf9d7443b1f2966c109c355184da95"><code>4c76b58</code></a>
Fix dict equality check with numpy array (<a
href="https://redirect.github.com/materialsproject/pymatgen/issues/4086">#4086</a>)</li>
<li><a
href="https://github.com/materialsproject/pymatgen/commit/47b1b427b5f93f566b7e6a2e244434eb33450730"><code>47b1b42</code></a>
Fix usage of <code>strict=True</code> for <code>zip</code> in
<code>cp2k.outputs</code> (<a
href="https://redirect.github.com/materialsproject/pymatgen/issues/4084">#4084</a>)</li>
<li><a
href="https://github.com/materialsproject/pymatgen/commit/b4bc03ddfbfe8a6deab2f4995d8f5bdba206ac21"><code>b4bc03d</code></a>
Fix bug with species defaults (<a
href="https://redirect.github.com/materialsproject/pymatgen/issues/4083">#4083</a>)</li>
<li><a
href="https://github.com/materialsproject/pymatgen/commit/d81568b0b8b350c396cf29d698adb9c2fb23b1fc"><code>d81568b</code></a>
qchem.outputs.py change for FFOpt with Q-chem 6.1.1+ (<a
href="https://redirect.github.com/materialsproject/pymatgen/issues/4087">#4087</a>)</li>
<li><a
href="https://github.com/materialsproject/pymatgen/commit/fa62ff460762f431014177e63a695c013c984391"><code>fa62ff4</code></a>
SLME Bug Fixes (<a
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<li><a
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Return <code>bool</code> instead of <code>np.bool_</code> (<a
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<li><a
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Update addons.md (<a
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Commits on Oct 9, 2024

  1. Update settings.md

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  2. Update settings.md

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Commits on Oct 11, 2024

  1. Bump parsl[monitoring] from 2024.9.30 to 2024.10.7 (Quantum-Accelerat… 

    …ors#2493)

Bumps [parsl[monitoring]](https://github.com/Parsl/parsl) from 2024.9.30
to 2024.10.7.
<details>
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<li><a
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Add more usage tracking to htex_local_alternate test (<a
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Update docs with new usage tracking info (<a
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  2. Bump maggma from 0.69.4 to 0.70.0 (Quantum-Accelerators#2494) 

    Bumps [maggma](https://github.com/materialsproject/maggma) from 0.69.4
to 0.70.0.
<details>
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<h2>v0.70.0</h2>
<p>Version 0.70.0</p>
<h3>Commits</h3>
<ul>
<li>[2ab78150] Merge pull request <a
href="https://redirect.github.com/materialsproject/maggma/issues/1002">#1002</a>
from rkingsbury/groupquery</li>
<li>[c1ef1396] GroupBuilder: update doc</li>
<li>[003824b5] linting</li>
<li>[ccfe3f85] GroupBuilder: fix broken query kwarg</li>
<li>[216f1a6a] Merge pull request <a
href="https://redirect.github.com/materialsproject/maggma/issues/1000">#1000</a>
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materialsproject/dependabot/github_actions/codecov/codecov-action-4.6.0</li>
<li>[982ee9ed] Bump codecov/codecov-action from 4.5.0 to 4.6.0</li>
<li>[c388706b] Merge pull request <a
href="https://redirect.github.com/materialsproject/maggma/issues/999">#999</a>
from materialsproject/auto-dependency-upgrades</li>
<li>[ebfe5093] update dependencies for . (ubuntu-latest/py3.9)</li>
<li>[3f4dae2d] update dependencies for . (ubuntu-latest/py3.12)</li>
<li>[3dcbe811] update dependencies for . (ubuntu-latest/py3.11)</li>
<li>[50b5dddb] update dependencies for . (ubuntu-latest/py3.10)</li>
<li>[59352750] update dependencies for . (macos-latest/py3.9)</li>
<li>[45e2b54c] update dependencies for . (macos-latest/py3.12)</li>
<li>[f7257165] update dependencies for . (macos-latest/py3.11)</li>
<li>[814a71b1] update dependencies for . (macos-latest/py3.10)</li>
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<li>[cca57cc6] update dependencies for . (ubuntu-latest/py3.11)</li>
<li>[c1c6aff3] update dependencies for . (ubuntu-latest/py3.10)</li>
<li>[144a21df] update dependencies for . (macos-latest/py3.9)</li>
<li>[e8e741c9] update dependencies for . (macos-latest/py3.12)</li>
<li>[292c492e] update dependencies for . (macos-latest/py3.11)</li>
<li>[6e9a68b7] update dependencies for . (macos-latest/py3.10)</li>
<li>[d3c817a2] Merge pull request <a
href="https://redirect.github.com/materialsproject/maggma/issues/993">#993</a>
from materialsproject/auto-dependency-upgrades</li>
<li>[606f4025] Updated CHANGELOG.md</li>
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<li>GroupBuilder: fix query kwarg and add tests <a
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GroupBuilder: update doc</li>
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GroupBuilder: fix broken query kwarg</li>
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  3. Bump prefect[dask] from 3.0.4 to 3.0.8 (Quantum-Accelerators#2495) 

    Bumps [prefect[dask]](https://github.com/PrefectHQ/prefect) from 3.0.4
to 3.0.8.
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<h2>3.0.8: Revert a settings bug</h2>
<!-- raw HTML omitted -->
<p>This release reverts a change that caused a loss of &quot;set&quot;
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<ul>
<li>Revert &quot;Create <code>APISettings</code> to group to group
API-specific client settings&quot; by <a
href="https://github.com/zzstoatzz"><code>@​zzstoatzz</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15648">PrefectHQ/prefect#15648</a></li>
</ul>
<p><strong>Full Changelog</strong>: <a
href="https://github.com/PrefectHQ/prefect/compare/3.0.7...3.0.8">https://github.com/PrefectHQ/prefect/compare/3.0.7...3.0.8</a></p>
<h2>3.0.7: Version of a down bug</h2>
<!-- raw HTML omitted -->
<p>This release includes a couple of bug fixes, including a fix for
generating the Docker image name for the installed version of
<code>prefect</code>.</p>
<h3>Enhancements ➕➕</h3>
<ul>
<li>Link to docs on starting temporary server by <a
href="https://github.com/zzstoatzz"><code>@​zzstoatzz</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15636">PrefectHQ/prefect#15636</a></li>
</ul>
<h3>Bug Fixes 🐞</h3>
<ul>
<li>Fix PagerDuty notification formatting by <a
href="https://github.com/kevingrismore"><code>@​kevingrismore</code></a>
in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15584">PrefectHQ/prefect#15584</a></li>
<li>Fix version parsing error when generating Docker image name by <a
href="https://github.com/zzstoatzz"><code>@​zzstoatzz</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15638">PrefectHQ/prefect#15638</a></li>
</ul>
<h3>Development &amp; Tidiness 🧹</h3>
<ul>
<li>Use the recommend approach for shallow dumping <code>pydantic</code>
models by <a
href="https://github.com/zzstoatzz"><code>@​zzstoatzz</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15634">PrefectHQ/prefect#15634</a></li>
<li>Add note about actively developed version to enhancement request
form by <a
href="https://github.com/zzstoatzz"><code>@​zzstoatzz</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15600">PrefectHQ/prefect#15600</a></li>
<li>Create <code>APISettings</code> to group to group API-specific
client settings by <a
href="https://github.com/desertaxle"><code>@​desertaxle</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15580">PrefectHQ/prefect#15580</a></li>
<li>Update image in Quickstart by <a
href="https://github.com/discdiver"><code>@​discdiver</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15635">PrefectHQ/prefect#15635</a></li>
</ul>
<p><strong>Full Changelog</strong>: <a
href="https://github.com/PrefectHQ/prefect/compare/3.0.6...3.0.7">https://github.com/PrefectHQ/prefect/compare/3.0.6...3.0.7</a></p>
<h2>3.0.6: Client, know thyself</h2>
<!-- raw HTML omitted -->
<p>This update focuses on fixing <code>prefect-client</code>
compatibility checks. Key changes include adding version information to
<code>prefect-client</code> and adjusting task logging levels.</p>
<h3>Enhancements ➕➕</h3>
<ul>
<li>Updated task creation and submission log level to <code>DEBUG</code>
by <a href="https://github.com/zzstoatzz"><code>@​zzstoatzz</code></a>
in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15631">PrefectHQ/prefect#15631</a></li>
</ul>
<h3>Bug Fixes 🐞</h3>
<ul>
<li>Eliminated date range filter from Flow page by <a
href="https://github.com/dylanbhughes"><code>@​dylanbhughes</code></a>
in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15630">PrefectHQ/prefect#15630</a></li>
<li>Accurately populate <code>__version__</code> for
<code>prefect_client</code> by <a
href="https://github.com/desertaxle"><code>@​desertaxle</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15624">PrefectHQ/prefect#15624</a></li>
</ul>
<h3>Development &amp; Tidiness 🧹</h3>
<ul>
<li>Maintain typing information in <code>PrefectFuture</code> by <a
href="https://github.com/zzstoatzz"><code>@​zzstoatzz</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15625">PrefectHQ/prefect#15625</a></li>
</ul>
<p><strong>Full Changelog</strong>: <a
href="https://github.com/PrefectHQ/prefect/compare/3.0.5...3.0.6">https://github.com/PrefectHQ/prefect/compare/3.0.5...3.0.6</a></p>
<h2>3.0.5.dev4: Nightly Development Release</h2>
<!-- raw HTML omitted -->
<h2>What's Changed</h2>
<h3>Bug Fixes 🐞</h3>
<ul>
<li>fail correctly if <code>lookup_type</code> throws a
<code>KeyError</code> in <code>BaseResult.__new__</code> by <a
href="https://github.com/zzstoatzz"><code>@​zzstoatzz</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15596">PrefectHQ/prefect#15596</a></li>
<li>update <code>AwsClientParameters</code> validation for
<code>verify</code> by <a
href="https://github.com/zzstoatzz"><code>@​zzstoatzz</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15574">PrefectHQ/prefect#15574</a></li>
<li>Fix issue where transaction parent look up fails in rollback hooks
by <a href="https://github.com/desertaxle"><code>@​desertaxle</code></a>
in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15599">PrefectHQ/prefect#15599</a></li>
</ul>
<h3>Uncategorized</h3>
<!-- raw HTML omitted -->
</blockquote>
<p>... (truncated)</p>
</details>
<details>
<summary>Commits</summary>
<ul>
<li><a
href="https://github.com/PrefectHQ/prefect/commit/0894bad49e256657cab8208205623c4c7b75ad1f"><code>0894bad</code></a>
Revert &quot;Create <code>APISettings</code> to group to group
API-specific client settings&quot; ...</li>
<li><a
href="https://github.com/PrefectHQ/prefect/commit/8fee9e1ef3f2b4f71adcf080bf9cb36db79c5f5a"><code>8fee9e1</code></a>
fix prefect version parsing error (<a
href="https://redirect.github.com/PrefectHQ/prefect/issues/15638">#15638</a>)</li>
<li><a
href="https://github.com/PrefectHQ/prefect/commit/2a5c1291a8f5bc170ff7ee1c81ddb31a3abdf03f"><code>2a5c129</code></a>
link to docs on starting ephemeral server (<a
href="https://redirect.github.com/PrefectHQ/prefect/issues/15636">#15636</a>)</li>
<li><a
href="https://github.com/PrefectHQ/prefect/commit/bc0a0c8660ad24e247d02ec019758e0f4c5743c6"><code>bc0a0c8</code></a>
Fix PagerDuty notification formatting (<a
href="https://redirect.github.com/PrefectHQ/prefect/issues/15584">#15584</a>)</li>
<li><a
href="https://github.com/PrefectHQ/prefect/commit/ec9fc7c489820b25320be2fce0dd72026e582927"><code>ec9fc7c</code></a>
Add enhancement note (<a
href="https://redirect.github.com/PrefectHQ/prefect/issues/15600">#15600</a>)</li>
<li><a
href="https://github.com/PrefectHQ/prefect/commit/9127ab596354e3113748df0620a89edb1a3073a5"><code>9127ab5</code></a>
Update image in Quickstart (<a
href="https://redirect.github.com/PrefectHQ/prefect/issues/15635">#15635</a>)</li>
<li><a
href="https://github.com/PrefectHQ/prefect/commit/00d064fda82a7affbfe80d9be39e9072d13aad76"><code>00d064f</code></a>
Create <code>APISettings</code> to group to group API-specific client
settings (<a
href="https://redirect.github.com/PrefectHQ/prefect/issues/15580">#15580</a>)</li>
<li><a
href="https://github.com/PrefectHQ/prefect/commit/da21962636096c2ebe6f0f849113d9fd2a6f086c"><code>da21962</code></a>
use safer, recommended workaround for <a
href="https://redirect.github.com/PrefectHQ/prefect/issues/15611">#15611</a>
(<a
href="https://redirect.github.com/PrefectHQ/prefect/issues/15634">#15634</a>)</li>
<li><a
href="https://github.com/PrefectHQ/prefect/commit/aa5171d6067327a5390b820f414341b0a25df7e8"><code>aa5171d</code></a>
Clarify a few items in the docs (<a
href="https://redirect.github.com/PrefectHQ/prefect/issues/15628">#15628</a>)</li>
<li><a
href="https://github.com/PrefectHQ/prefect/commit/95c6276d0ca8d67b5bd1721ea5446d9e7e5112d8"><code>95c6276</code></a>
Add check for <code>prefect-client</code> version in prefect-client
workflow (<a
href="https://redirect.github.com/PrefectHQ/prefect/issues/15624">#15624</a>)</li>
<li>Additional commits viewable in <a
href="https://github.com/PrefectHQ/prefect/compare/3.0.4...3.0.8">compare
view</a></li>
</ul>
</details>
<br />


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</details>

Signed-off-by: dependabot[bot] <[email protected]>
Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>
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  4. Add support for having non-displaced atoms in Phonopy routines (Quant… 

    …um-Accelerators#2110)

## Summary of Changes

Should be much better

### Checklist

- [ ] I have read the ["Guidelines"
section](https://quantum-accelerators.github.io/quacc/dev/contributing.html#guidelines)
of the contributing guide. Don't lie! 😉
- [ ] My PR is on a custom branch and is _not_ named `main`.
- [ ] I have added relevant, comprehensive [unit
tests](https://quantum-accelerators.github.io/quacc/dev/contributing.html#unit-tests).

### Notes

- Your PR will likely not be merged without proper and thorough tests.
- If you are an external contributor, you will see a comment from
[@buildbot-princeton](https://github.com/buildbot-princeton). This is
solely for the maintainers.
- When your code is ready for review, ping one of the [active
maintainers](https://quantum-accelerators.github.io/quacc/about/contributors.html#active-maintainers).

---------

Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Co-authored-by: Andrew S. Rosen <[email protected]>
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  5. Update CHANGELOG.md

    @Andrew-S-Rosen
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  6. Update pyproject.toml

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Commits on Oct 15, 2024

  1. Bump custodian (Quantum-Accelerators#2497)

    @Andrew-S-Rosen
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  2. Bump prefect[dask] from 3.0.8 to 3.0.9 (Quantum-Accelerators#2500) 

    Bumps [prefect[dask]](https://github.com/PrefectHQ/prefect) from 3.0.8
to 3.0.9.
<details>
<summary>Release notes</summary>
<p><em>Sourced from <a
href="https://github.com/PrefectHQ/prefect/releases">prefect[dask]'s
releases</a>.</em></p>
<blockquote>
<h2>3.0.9: There's no place like home</h2>
<!-- raw HTML omitted -->
<h2>What's Changed</h2>
<h3>Enhancements ✨</h3>
<ul>
<li>dont ask to confirm non-existent deployment by <a
href="https://github.com/zzstoatzz"><code>@​zzstoatzz</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15653">PrefectHQ/prefect#15653</a></li>
</ul>
<h3>Bug Fixes 🐞</h3>
<ul>
<li>create <code>PREFECT_HOME</code> in
<code>root_settings_context</code> by <a
href="https://github.com/zzstoatzz"><code>@​zzstoatzz</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15696">PrefectHQ/prefect#15696</a></li>
<li>correctly await <code>config.load_kube_config</code> by <a
href="https://github.com/zzstoatzz"><code>@​zzstoatzz</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15655">PrefectHQ/prefect#15655</a></li>
<li>Do not delete flow runs awaiting retry on deployment changes by <a
href="https://github.com/kevingrismore"><code>@​kevingrismore</code></a>
in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15688">PrefectHQ/prefect#15688</a></li>
<li>Ensure <code>TaskWorker</code> creates a
<code>anyio.TaskGroup</code> in an <code>async</code> context by <a
href="https://github.com/desertaxle"><code>@​desertaxle</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15684">PrefectHQ/prefect#15684</a></li>
</ul>
<h3>Development &amp; Tidiness 🧹</h3>
<ul>
<li>Add tests to verify all settings via environment variables by <a
href="https://github.com/desertaxle"><code>@​desertaxle</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15657">PrefectHQ/prefect#15657</a></li>
<li>Update <code>versioneer.py</code> to ignore uncommited changes by <a
href="https://github.com/desertaxle"><code>@​desertaxle</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15672">PrefectHQ/prefect#15672</a></li>
<li>Bump vue from 3.5.10 to 3.5.12 in /ui by <a
href="https://github.com/dependabot"><code>@​dependabot</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15675">PrefectHQ/prefect#15675</a></li>
<li>Add tests for specifying each setting via a profile by <a
href="https://github.com/desertaxle"><code>@​desertaxle</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15670">PrefectHQ/prefect#15670</a></li>
<li>Add tests to verify all supported settings can be set via a
<code>.env</code> file by <a
href="https://github.com/desertaxle"><code>@​desertaxle</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15682">PrefectHQ/prefect#15682</a></li>
<li>Update <code>@​prefecthq/prefect-ui-library</code> to version 3.11.2
by <a
href="https://github.com/marvin-robot"><code>@​marvin-robot</code></a>
in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15695">PrefectHQ/prefect#15695</a></li>
<li>Bump typescript from 5.6.2 to 5.6.3 in /ui by <a
href="https://github.com/dependabot"><code>@​dependabot</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15676">PrefectHQ/prefect#15676</a></li>
<li>Update <code>@​prefecthq/vue-compositions</code> to version 1.11.5
by <a
href="https://github.com/marvin-robot"><code>@​marvin-robot</code></a>
in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15699">PrefectHQ/prefect#15699</a></li>
<li>remove note from 3.x docs about using <code>pydantic&lt;2</code> by
<a href="https://github.com/zzstoatzz"><code>@​zzstoatzz</code></a> in
<a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15642">PrefectHQ/prefect#15642</a></li>
<li>Update reference to name of profile in example by <a
href="https://github.com/discdiver"><code>@​discdiver</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15644">PrefectHQ/prefect#15644</a></li>
<li>follow on suggestion: simplify phrasing by <a
href="https://github.com/zzstoatzz"><code>@​zzstoatzz</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15651">PrefectHQ/prefect#15651</a></li>
<li>Edits to dbt integration page by <a
href="https://github.com/discdiver"><code>@​discdiver</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15540">PrefectHQ/prefect#15540</a></li>
<li>Minor updates to deploy overview by <a
href="https://github.com/discdiver"><code>@​discdiver</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15606">PrefectHQ/prefect#15606</a></li>
<li>chore: update secret ref by <a
href="https://github.com/jamiezieziula"><code>@​jamiezieziula</code></a>
in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15641">PrefectHQ/prefect#15641</a></li>
<li>Add link to release notes on What's new docs page by <a
href="https://github.com/discdiver"><code>@​discdiver</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15662">PrefectHQ/prefect#15662</a></li>
<li>Docs note about accessing flow run logs by <a
href="https://github.com/EmilRex"><code>@​EmilRex</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15683">PrefectHQ/prefect#15683</a></li>
</ul>
<p><strong>Full Changelog</strong>: <a
href="https://github.com/PrefectHQ/prefect/compare/3.0.8...3.0.9">https://github.com/PrefectHQ/prefect/compare/3.0.8...3.0.9</a></p>
<h2>3.0.9.dev3: Nightly Development Release</h2>
<!-- raw HTML omitted -->
<h2>What's Changed</h2>
<h3>Development &amp; Tidiness 🧹</h3>
<ul>
<li>Bump vue from 3.5.10 to 3.5.12 in /ui by <a
href="https://github.com/dependabot"><code>@​dependabot</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15675">PrefectHQ/prefect#15675</a></li>
<li>Ensure <code>TaskWorker</code> creates a
<code>anyio.TaskGroup</code> in an <code>async</code> context by <a
href="https://github.com/desertaxle"><code>@​desertaxle</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15684">PrefectHQ/prefect#15684</a></li>
<li>Add tests for specifying each setting via a profile by <a
href="https://github.com/desertaxle"><code>@​desertaxle</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15670">PrefectHQ/prefect#15670</a></li>
<li>Add tests to verify all supported settings can be set via a
<code>.env</code> file by <a
href="https://github.com/desertaxle"><code>@​desertaxle</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15682">PrefectHQ/prefect#15682</a></li>
<li>Update <code>@​prefecthq/prefect-ui-library</code> to version 3.11.2
by <a
href="https://github.com/marvin-robot"><code>@​marvin-robot</code></a>
in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15695">PrefectHQ/prefect#15695</a></li>
</ul>
<h3>Uncategorized</h3>
<ul>
<li>Docs note about accessing flow run logs by <a
href="https://github.com/EmilRex"><code>@​EmilRex</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15683">PrefectHQ/prefect#15683</a></li>
<li>Do not delete flow runs awaiting retry on deployment changes by <a
href="https://github.com/kevingrismore"><code>@​kevingrismore</code></a>
in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15688">PrefectHQ/prefect#15688</a></li>
</ul>
<!-- raw HTML omitted -->
</blockquote>
<p>... (truncated)</p>
</details>
<details>
<summary>Commits</summary>
<ul>
<li><a
href="https://github.com/PrefectHQ/prefect/commit/fd8cef25431a01f5b6ff2f031c2d53b3094797cb"><code>fd8cef2</code></a>
Update <code>@​prefecthq/vue-compositions</code> to version 1.11.5 (<a
href="https://redirect.github.com/PrefectHQ/prefect/issues/15699">#15699</a>)</li>
<li><a
href="https://github.com/PrefectHQ/prefect/commit/47da857382f2424baf706d040d4e38271152aa3b"><code>47da857</code></a>
Bump typescript from 5.6.2 to 5.6.3 in /ui (<a
href="https://redirect.github.com/PrefectHQ/prefect/issues/15676">#15676</a>)</li>
<li><a
href="https://github.com/PrefectHQ/prefect/commit/64919c3354ea209d2525a58cf38dd5162996ff08"><code>64919c3</code></a>
create <code>PREFECT_HOME</code> in <code>root_settings_context</code>
(<a
href="https://redirect.github.com/PrefectHQ/prefect/issues/15696">#15696</a>)</li>
<li><a
href="https://github.com/PrefectHQ/prefect/commit/042ceb28c62de7d8c8fada03da2e2acd6008b4d4"><code>042ceb2</code></a>
Update <code>@​prefecthq/prefect-ui-library</code> to version 3.11.2 (<a
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  3. Bump sella from 2.3.4 to 2.3.5 (Quantum-Accelerators#2499) 

    Bumps [sella](https://github.com/zadorlab/sella) from 2.3.4 to 2.3.5.
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<h2>v2.3.5</h2>
<h2>What's Changed</h2>
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<li>Internals bug by <a
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Create py.typed</li>
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Update optimize.py</li>
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Remove deprecated <code>force_consistent</code> parameter</li>
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changed np.infty to np.inf</li>
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  4. Bump parsl[monitoring] from 2024.10.7 to 2024.10.14 (Quantum-Accelera… 

    …tors#2498)

Bumps [parsl[monitoring]](https://github.com/Parsl/parsl) from 2024.10.7
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Don't forward worker heartbeats to the submit side (<a
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Count outstanding tasks on submit side rather than in interchange (<a
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Use a single exception class for all resource specification errors (<a
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Unhide pytest output by removing dotfile directory (<a
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Remove claim that Parsl is tested on macOS (<a
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  1. Update settings.md

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  2. Prevent users from trying to mess around with the workflow engine dyn… 

    …amically
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  3. Merge remote-tracking branch 'origin/main'

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  5. Update install.md

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  7. Bump dask[distributed] from 2024.9.1 to 2024.10.0 (Quantum-Accelerato… 

    …rs#2503)

Bumps [dask[distributed]](https://github.com/dask/dask) from 2024.9.1 to
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<h2>2024.10.0</h2>
<h2>Changes</h2>
<ul>
<li>Ensure <code>broadcast_shapes()</code> returns integers, not NumPy
scalars. <a
href="https://github.com/trexfeathers"><code>@​trexfeathers</code></a>
(<a
href="https://redirect.github.com/dask/dask/issues/11434">#11434</a>)</li>
<li>(fix): sparse indexing <a
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href="https://redirect.github.com/dask/dask/issues/11430">#11430</a>)</li>
<li>Task Spec: Ensure arrays are allowed as arguments <a
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<li>Ensure that recursively calling tokenize respects
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href="https://redirect.github.com/dask/dask/issues/11431">#11431</a>)</li>
<li>Task spec: ensure kwargs can have dependencies <a
href="https://github.com/fjetter"><code>@​fjetter</code></a> (<a
href="https://redirect.github.com/dask/dask/issues/11429">#11429</a>)</li>
<li>Explicitly list setuptools as a build dependency in conda recipe <a
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(<a
href="https://redirect.github.com/dask/dask/issues/11427">#11427</a>)</li>
<li>Zarr-Python 3 compatibility <a
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href="https://redirect.github.com/dask/dask/issues/11388">#11388</a>)</li>
<li>Avoid exponentially increasing taskgraph in overlap <a
href="https://github.com/phofl"><code>@​phofl</code></a> (<a
href="https://redirect.github.com/dask/dask/issues/11423">#11423</a>)</li>
<li>Unxfail fixed test <a
href="https://github.com/phofl"><code>@​phofl</code></a> (<a
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href="https://redirect.github.com/dask/dask/issues/11419">#11419</a>)</li>
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Version 2024.10.0</li>
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Ensure <code>broadcast_shapes()</code> returns integers, not NumPy
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(fix): sparse indexing (<a
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<li><a
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Ensure that recursively calling tokenize respects ensure_deterministic
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Task spec: ensure kwargs can have dependencies (<a
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<li><a
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Explicitly list setuptools as a build dependency in conda recipe (<a
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<li><a
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Zarr-Python 3 compatibility (<a
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<li><a
href="https://github.com/dask/dask/commit/295c8de5025eb1748804b8a6112c97a97229ac34"><code>295c8de</code></a>
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Unxfail fixed test (<a
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  8. Bump psutil from 5.9.8 to 6.1.0 (Quantum-Accelerators#2504) 

    Bumps [psutil](https://github.com/giampaolo/psutil) from 5.9.8 to 6.1.0.
<details>
<summary>Changelog</summary>
<p><em>Sourced from <a
href="https://github.com/giampaolo/psutil/blob/master/HISTORY.rst">psutil's
changelog</a>.</em></p>
<blockquote>
<h1>6.1.0</h1>
<p>2024-10-17</p>
<p><strong>Enhancements</strong></p>
<ul>
<li>2366_, [Windows]: drastically speedup
<code>process_iter()</code><em>. We now determine
process unique identity by using process &quot;fast&quot; create time
method. This
will considerably speedup those apps which use
<code>process_iter()</code></em> only once,
e.g. to look for a process with a certain name.</li>
<li>2446_: use pytest instead of unittest.</li>
<li>2448_: add <code>make install-sysdeps</code> target to install the
necessary system
dependencies (python-dev, gcc, etc.) on all supported UNIX flavors.</li>
<li>2449_: add <code>make install-pydeps-test</code> and <code>make
install-pydeps-dev</code>
targets. They can be used to install dependencies meant for running
tests and
for local development. They can also be installed via <code>pip install
.[test]</code>
and <code>pip install .[dev]</code>.</li>
<li>2456_: allow to run tests via <code>python3 -m psutil.tests</code>
even if <code>pytest</code>
module is not installed. This is useful for production environments that
don't have pytest installed, but still want to be able to test psutil
installation.</li>
</ul>
<p><strong>Bug fixes</strong></p>
<ul>
<li>2427_: psutil (segfault) on import in the free-threaded (no GIL)
version of
Python 3.13.  (patch by Sam Gross)</li>
<li>2455_, [Linux]: <code>IndexError</code> may occur when reading
/proc/pid/stat and
field 40 (blkio_ticks) is missing.</li>
<li>2457_, [AIX]: significantly improve the speed of
<code>Process.open_files()</code>_ for
some edge cases.</li>
<li>2460_, [OpenBSD]: <code>Process.num_fds()</code>_ and
<code>Process.open_files()</code>_ may fail
with <code>NoSuchProcess</code>_ for PID 0. Instead, we now return
&quot;null&quot; values (0 and
[] respectively).</li>
</ul>
<h1>6.0.0</h1>
<p>2024-06-18</p>
<p><strong>Enhancements</strong></p>
<ul>
<li>2109_: <code>maxfile</code> and <code>maxpath</code> fields were
removed from the namedtuple
returned by <code>disk_partitions()</code>_. Reason: on network
filesystems (NFS) this
can potentially take a very long time to complete.</li>
<li>2366_, [Windows]: log debug message when using slower process
APIs.</li>
<li>2375_, [macOS]: provide arm64 wheels. (patch by Matthieu
Darbois)</li>
<li>2396_: <code>process_iter()</code>_ no longer pre-emptively checks
whether PIDs have
been reused. This makes <code>process_iter()</code>_ around 20x times
faster.</li>
<li>2396_: a new <code>psutil.process_iter.cache_clear()</code> API can
be used the clear</li>
</ul>
<!-- raw HTML omitted -->
</blockquote>
<p>... (truncated)</p>
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<ul>
<li><a
href="https://github.com/giampaolo/psutil/commit/fb68f9fae3b398899d87161746884ebb2a2613c0"><code>fb68f9f</code></a>
pre release</li>
<li><a
href="https://github.com/giampaolo/psutil/commit/567438cd3eb4334486d88ba90aa14c65755b61cd"><code>567438c</code></a>
[Windows] speed up <code>process_iter()</code> (<a
href="https://redirect.github.com/giampaolo/psutil/issues/2444">#2444</a>)</li>
<li><a
href="https://github.com/giampaolo/psutil/commit/b1a759399a461996fef72a1f888cc8a60535d500"><code>b1a7593</code></a>
Use <code>pytest.skip</code> instead of <code>unittest.SkipTest</code>
(<a
href="https://redirect.github.com/giampaolo/psutil/issues/2461">#2461</a>)</li>
<li><a
href="https://github.com/giampaolo/psutil/commit/b19d5bd1871c96a6b3dcc70d0c9965dcadb74878"><code>b19d5bd</code></a>
AIX: improve open_files() regexp speed (<a
href="https://redirect.github.com/giampaolo/psutil/issues/2457">#2457</a>)</li>
<li><a
href="https://github.com/giampaolo/psutil/commit/223938f0409b0d040809333587f6a1027784c9e2"><code>223938f</code></a>
Use <code>@pytest.mark.skipif</code> decorator instead of
<code>@unittest.skipIf</code> (<a
href="https://redirect.github.com/giampaolo/psutil/issues/2459">#2459</a>)</li>
<li><a
href="https://github.com/giampaolo/psutil/commit/f65fe4451a26205e3c0f9a97e7e49902bf275c3b"><code>f65fe44</code></a>
[OpenBSD] Process <code>num_fds()</code> and <code>open_files()</code>
may raise NSP for PID 0 (<a
href="https://redirect.github.com/giampaolo/psutil/issues/2460">#2460</a>)</li>
<li><a
href="https://github.com/giampaolo/psutil/commit/0a71d0e404ddaab32b5222351fd2292802e3b131"><code>0a71d0e</code></a>
enable ruff cache (faster)</li>
<li><a
href="https://github.com/giampaolo/psutil/commit/4649a8870107873efca51f068b40e814ef38f0bb"><code>4649a88</code></a>
Run tests without pytests (<a
href="https://redirect.github.com/giampaolo/psutil/issues/2456">#2456</a>)</li>
<li><a
href="https://github.com/giampaolo/psutil/commit/80af8793ddef10c4094c2c533da422663fedf092"><code>80af879</code></a>
revert change which broke python 2 tests</li>
<li><a
href="https://github.com/giampaolo/psutil/commit/4e85bee505038a691eaf89d12609bf9e8ca3c5c0"><code>4e85bee</code></a>
change call_until() signature so that it can be used with lambda</li>
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Commits on Oct 20, 2024

  1. Update settings.md

    @Andrew-S-Rosen
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  2. Bump custodian from 2024.10.15 to 2024.10.16 (Quantum-Accelerators#2505) 

    Bumps [custodian](https://github.com/materialsproject/custodian) from
2024.10.15 to 2024.10.16.
<details>
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<p><em>Sourced from <a
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<blockquote>
<h2>v2024.10.16</h2>
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href="https://materialsproject.github.io/custodian">https://materialsproject.github.io/custodian</a></p>
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<h2>2024.10.16</h2>
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<li>Add a update_incar option in VaspJob which updates parameters from a
previous vasprun.xml.</li>
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Update dev docs</li>
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href="https://github.com/materialsproject/custodian/commit/24c14a44a3a75b16dd9abbc5c0dc9430873429c2"><code>24c14a4</code></a>
Update changelog.</li>
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Add a update_incar option for VaspJob. Allows for updating of incar</li>
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  3. Bump prefect[dask] from 3.0.9 to 3.0.10 (Quantum-Accelerators#2506) 

    Bumps [prefect[dask]](https://github.com/PrefectHQ/prefect) from 3.0.9
to 3.0.10.
<details>
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<blockquote>
<h2>3.0.10: Serve returned</h2>
<p>This release fixes an issue where served flows would exit early and
continues our reorganization of settings with
<code>pydantic-settings</code>.</p>
<h3>Bug Fixes 🐞</h3>
<ul>
<li>Fix bug where <code>.serve</code> exits early and add integration
test by <a
href="https://github.com/zzstoatzz"><code>@​zzstoatzz</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15691">PrefectHQ/prefect#15691</a></li>
</ul>
<h3>Development</h3>
<ul>
<li>Add <code>APISettings</code> setting group by <a
href="https://github.com/desertaxle"><code>@​desertaxle</code></a> in <a
href="https://redirect.github.com/PrefectHQ/prefect/pull/15701">PrefectHQ/prefect#15701</a></li>
</ul>
<p><strong>Full Changelog</strong>: <a
href="https://github.com/PrefectHQ/prefect/compare/3.0.9...3.0.10">https://github.com/PrefectHQ/prefect/compare/3.0.9...3.0.10</a></p>
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fix bug where <code>.serve</code> exits early and add integration test
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  4. Bump pydantic-settings from 2.5.2 to 2.6.0 (Quantum-Accelerators#2507) 

    Bumps [pydantic-settings](https://github.com/pydantic/pydantic-settings)
from 2.5.2 to 2.6.0.
<details>
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<blockquote>
<h2>v2.6.0</h2>
<h2>What's Changed</h2>
<ul>
<li>Fix nested model field with alias parsing by <a
href="https://github.com/hramezani"><code>@​hramezani</code></a> in <a
href="https://redirect.github.com/pydantic/pydantic-settings/pull/400">pydantic/pydantic-settings#400</a></li>
<li>Fix PathType typing in case of sequence by <a
href="https://github.com/just-maiyak"><code>@​just-maiyak</code></a> in
<a
href="https://redirect.github.com/pydantic/pydantic-settings/pull/402">pydantic/pydantic-settings#402</a></li>
<li>Add <code>cli_ignore_unknown_args</code> config option. by <a
href="https://github.com/kschwab"><code>@​kschwab</code></a> in <a
href="https://redirect.github.com/pydantic/pydantic-settings/pull/405">pydantic/pydantic-settings#405</a></li>
<li>Fix AzureKeyVaultSettingsSource problem in case of field with
underscore by <a
href="https://github.com/hramezani"><code>@​hramezani</code></a> in <a
href="https://redirect.github.com/pydantic/pydantic-settings/pull/415">pydantic/pydantic-settings#415</a></li>
<li>Add <code>cli_flag_prefix_char</code> config option. by <a
href="https://github.com/kschwab"><code>@​kschwab</code></a> in <a
href="https://redirect.github.com/pydantic/pydantic-settings/pull/418">pydantic/pydantic-settings#418</a></li>
<li>Fix nested model AliasChoices in validation alias by <a
href="https://github.com/hramezani"><code>@​hramezani</code></a> in <a
href="https://redirect.github.com/pydantic/pydantic-settings/pull/411">pydantic/pydantic-settings#411</a></li>
<li>Add CLI App Support by <a
href="https://github.com/kschwab"><code>@​kschwab</code></a> in <a
href="https://redirect.github.com/pydantic/pydantic-settings/pull/389">pydantic/pydantic-settings#389</a></li>
<li>Fix context not passed to field validators bug by <a
href="https://github.com/hramezani"><code>@​hramezani</code></a> in <a
href="https://redirect.github.com/pydantic/pydantic-settings/pull/417">pydantic/pydantic-settings#417</a></li>
<li>Fix a regression in dotenv optional nested field by <a
href="https://github.com/hramezani"><code>@​hramezani</code></a> in <a
href="https://redirect.github.com/pydantic/pydantic-settings/pull/423">pydantic/pydantic-settings#423</a></li>
<li>Put tests for non-default sources in separate files by <a
href="https://github.com/makukha"><code>@​makukha</code></a> in <a
href="https://redirect.github.com/pydantic/pydantic-settings/pull/429">pydantic/pydantic-settings#429</a></li>
<li>Update nested model partial update docs example. by <a
href="https://github.com/kschwab"><code>@​kschwab</code></a> in <a
href="https://redirect.github.com/pydantic/pydantic-settings/pull/433">pydantic/pydantic-settings#433</a></li>
<li>Add support for suppressing fields from CLI help. by <a
href="https://github.com/kschwab"><code>@​kschwab</code></a> in <a
href="https://redirect.github.com/pydantic/pydantic-settings/pull/436">pydantic/pydantic-settings#436</a></li>
<li>Fix bug in dotenv source when there is env with and without prefix
by <a href="https://github.com/hramezani"><code>@​hramezani</code></a>
in <a
href="https://redirect.github.com/pydantic/pydantic-settings/pull/440">pydantic/pydantic-settings#440</a></li>
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Fix a regression in dotenv optional nested field (<a
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  1. Bump monty from 2024.7.30 to 2024.10.21 (Quantum-Accelerators#2509) 

    Bumps [monty](https://github.com/materialsvirtuallab/monty) from
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<h2>v2024.10.21</h2>
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<h2>2024.5.24</h2>
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<h2>2024.1.26</h2>
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<li>Fix import of optional libraries.</li>
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<h2>2024.1.23</h2>
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<h2>2023.9.25</h2>
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  1. Merge pull request #2 from Quantum-Accelerators/main 

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  1. Fix test suite (Quantum-Accelerators#2516) 

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  2. Bump parsl[monitoring] from 2024.10.14 to 2024.10.21 (Quantum-Acceler… 

    …ators#2512)

Bumps [parsl[monitoring]](https://github.com/Parsl/parsl) from
2024.10.14 to 2024.10.21.
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Ensure k8s pod names/labels are RFC 1123 compliant (<a
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Increase time scale for drain test outside of the scale of <a
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Reduce load on drain integration test to reduce race-condition failures
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Add resource specification fields to HTEX (<a
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Correct whitespace in InvalidResourceSpecification message (<a
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  3. Bump phonopy from 2.28.0 to 2.29.0 (Quantum-Accelerators#2513) 

    Bumps [phonopy](https://github.com/phonopy/phonopy) from 2.28.0 to
2.29.0.
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Refactoring of create_FORCE_SETS</li>
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Parse positions from vasprun.xml and use those for checking agreement
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Signed-off-by: dependabot[bot] <[email protected]>
Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>
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    dependabot[bot] authored Oct 24, 2024
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Commits on Oct 25, 2024

  1. Merge branch 'main' of github.com:zulissimeta/quacc

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    zulissimeta committed Oct 25, 2024
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