Release v2.4.1
#6176
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Release v2.4.1
#6176
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The current Docker image provided with `aiida-core` depends on `aiida-prerequisites` as a base image. This image is maintained outside of the `aiida-core` repo, making it additional maintenance to keep it up to date when a new `aiida-core` version is released. In addition, the `aiida-prerequisites` image is no longer maintained because the AiiDAlab stack now depends on another base image. Finally, the `aiida-prerequisites` design had shortcomings as to how the required services, PostgreSQL and RabbitMQ, are handled. They had to be started manually and were not cleanly stopped on container shutdown. An AEP was submitted to add two Docker images to `aiida-core` that simplifies their maintenance and that improve the usability by properly and automatically handling the services. See the AEP for more details: https://aep.readthedocs.io/en/latest/009_improved_docker_images/readme.html Cherry-pick: 9e80834
The buildjet arm64 runner has only three-month trials, after that we need to pay to use it. The self-hosted runner is deployed on the macOS-arm64 machine located in PSI. Cherry-pick: 34be3b6
The docker build workflow was only activated when changes were made to either the `.docker` directory or `.github/workflows/docker*.yaml` files. However, changes in the `aiida` package could also break the build and so could pass by unnoticed. The trigger conditions are changed to instead trigger always except for changes to the `tests` and `docs` directories. Cherry-pick: 1b5b669
It was still pointing to the old name instead of the new `aiida-core-with-services`. Cherry-pick: 5ca609b
Set `with-contenv` such that environment variables are forwarded. Without this, settings like the work dir of `localhost` will be set incorrectly and will cause calculations to fail. Cherry-pick: 6123f52
…n start (#6170) In order to simplify the implementation of using the `aiida-core` image as the base for customized images, the `run-before-daemon-start` and `run-after-daemon-start` script folders are created. Any executables in these two folders will be executed before and after the AiiDA daemon is started in the container, respectively. The standard linux `run-parts` tool is used to scan these folders for files, which are run in the lexical sort order of their names, according to the C/POSIX locale character collation rules Cherry-pick: 5fe6f4f
Codecov ReportAttention:
Additional details and impacted files@@ Coverage Diff @@
## support/2.4.x #6176 +/- ##
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- Coverage 79.53% 79.52% -0.00%
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Files 546 546
Lines 39687 39697 +10
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+ Hits 31560 31565 +5
- Misses 8127 8132 +5 ☔ View full report in Codecov by Sentry. |
…ns (#6088) The roundtrip test for the `StructureData` class using `pymatgen` structures as a go between started failing. The structure is constructed from a CIF file with partial occupancies. The `label` attribute of each site in the pymatgen structure, as returned by `as_dict` would look like the following, originally: ['Bi', 'Bi', 'Te:0.667, Se:0.333', 'Te:0.667, Se:0.333', 'Te:0.667, Se:0.333'] ['Bi', 'Bi', 'Te:0.667, Se:0.333', 'Te:0.667, Se:0.333', 'Te:0.667, Se:0.333'] In commit 63bbd23b57ca2c68eaca07e4915a70ef66e13405, released with v2023.7.14, the CIF parsing logic in `pymatgen` was updated to include parsing of the atom site labels and store them on the site `label` attribute. This would result in the following site labels for the structure parsed directly from the CIF and the one after roundtrip through `StructureData`: ['Bi', 'Bi', 'Se1', 'Se1', 'Se1'] [None, None, None, None, None] The roundtrip returned `None` values because in the previously mentioned commit, the newly added `label` property would return `None` instead of the species label that used to be returned before. This behavior was corrected in commit 9a98f4ce722299d545f2af01a9eaf1c37ff7bd53 and released with v2023.7.20, after which the new behavior is the following: ['Bi', 'Bi', 'Se1', 'Se1', 'Se1'] ['Bi', 'Bi', 'Te:0.667, Se:0.333', 'Te:0.667, Se:0.333', 'Te:0.667, Se:0.333'] The site labels parsed from the CIF are not maintained in the roundtrip because the `StructureData` does not store them. Therefore when the final pymatgen structure is created from it, the `label` is `None` and so defaults to the species name. Since the label information is not persisted in the `StructureData` it is not guaranteed to be maintained in the roundtrip and so it is excluded from the test. Cherry-pick: d1d64e8
As of v2023.9.2, the ``properties`` argument of the `Specie` class is removed and the ``spin`` argument should be used instead. See: materialsproject/pymatgen@118c245 The ``spin`` argument was introduced in v2023.6.28. See: materialsproject/pymatgen@9f2b393 Instead of removing support for versions older than v2023.6.28 the code is updated to be able to deal with the new version where `properties` is no longer supported. Cherry-pick: 4e0e7d8
The `test_unload_profile` test verifies that if a loaded profile is unloaded, it properly relinquishes of the session that is maintained by sqlalchemy. It did so by checking that after unloading, there were no sessions being referenced. However, this would fail sometimes, because another session may still be held on to, even though that session had nothing to do with the test. A more robust test is simply to check that after unloading, there is exactly one less session being held on to. Cherry-pick: 1c72eac
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I test the image locally on my mac M1 and works fine. The image used in aiidateam/aiida-quantumespresso#981 also works as expected. |
unkcpz
approved these changes
Nov 14, 2023
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