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

.github/workflows/docs.yaml

@@ -22,7 +22,7 @@ jobs:
       - name: Set up Python
         uses: actions/setup-python@v5
         with:
-          python-version: "3.12"
+          python-version: "3.13"
           cache: pip
           cache-dependency-path: pyproject.toml
 

.github/workflows/release.yaml

@@ -19,7 +19,8 @@ jobs:
       - name: Install dependencies
         run: |
           python -m pip install build
-          pip install .
+          pip install uv
+          uv pip install --system "quacc @ ."
 
       - name: Build sdist
         run: python -m build --sdist

.github/workflows/tests.yaml

@@ -1,4 +1,8 @@
 name: tests
+
+env:
+  PY_COLORS: 1
+
 on:
   push:
     branches: [main]
@@ -13,11 +17,11 @@ jobs:
     strategy:
       fail-fast: true
       matrix:
-        python-version: ["3.9", "3.12"]
+        python-version: ["3.10", "3.13"]
         os: [ubuntu-latest, windows-latest]
         exclude:
           - os: windows-latest
-            python-version: "3.9"
+            python-version: "3.13"
 
     runs-on: ${{ matrix.os }}
     defaults:
@@ -40,14 +44,13 @@ jobs:
           pip install uv
           uv pip install --system -r tests/requirements.txt "quacc[dev] @ ."
 
+      - name: Set coverage core
+        run: |
+          echo "COVERAGE_CORE=sysmon" >> $GITHUB_ENV
+
       - name: Run tests with pytest (w/ coverage)
-        if: matrix.python-version != '3.12'
         run: pytest --durations=10 --cov=quacc --cov-report=xml
 
-      - name: Run tests with pytest (w/o coverage)
-        if: matrix.python-version == '3.12'
-        run: pytest --durations=10
-
       - name: Upload code coverage report to Artifact
         uses: actions/upload-artifact@v4
         with:
@@ -73,26 +76,30 @@ jobs:
       - name: Set up Python
         uses: actions/setup-python@v5
         with:
-          python-version: ${{ matrix.wflow_engine == 'covalent' && '3.10' || '3.11' }}
+          python-version: 3.12
           cache: pip
           cache-dependency-path: tests/requirements**.txt
 
       - name: Set up conda
         if: matrix.wflow_engine == 'dask'
         uses: conda-incubator/setup-miniconda@v3
         with:
-          python-version: "3.11"
+          python-version: "3.12"
           activate-environment: quacc-env
 
       - name: Install conda packages
         if: matrix.wflow_engine == 'dask'
-        run: conda install -c conda-forge qe
+        run: conda install -c conda-forge qe=7.4
 
       - name: Install pip packages
         run: |
           pip install uv
           uv pip install --system -r tests/requirements.txt -r tests/requirements-${{ matrix.wflow_engine }}.txt -r tests/requirements-phonons.txt "quacc[dev] @ ."
 
+      - name: Set coverage core
+        run: |
+          echo "COVERAGE_CORE=sysmon" >> $GITHUB_ENV
+
       - name: Start Covalent server
         if: matrix.wflow_engine == 'covalent'
         run: covalent start
@@ -129,7 +136,7 @@ jobs:
       - name: Set up Python
         uses: actions/setup-python@v5
         with:
-          python-version: "3.11"
+          python-version: "3.12"
           cache: pip
           cache-dependency-path: tests/requirements**.txt
 
@@ -149,6 +156,10 @@ jobs:
           pip install uv
           uv pip install --system -r tests/requirements.txt "quacc[dev] @ ."
 
+      - name: Set coverage core
+        run: |
+          echo "COVERAGE_CORE=sysmon" >> $GITHUB_ENV
+
       - name: Run tests with pytest
         run: pytest -k 'psi4' --durations=10 --cov=quacc --cov-report=xml
 
@@ -175,7 +186,7 @@ jobs:
       - name: Set up Python
         uses: actions/setup-python@v5
         with:
-          python-version: "3.11"
+          python-version: "3.12"
           cache: pip
           cache-dependency-path: tests/requirements**.txt
 
@@ -186,13 +197,17 @@ jobs:
           activate-environment: quacc-env
 
       - name: Install conda packages
-        run: conda install -c conda-forge qe
+        run: conda install -c conda-forge qe=7.4
 
       - name: Install pip packages
         run: |
           pip install uv
           uv pip install --system -r tests/requirements.txt -r tests/requirements-defects.txt -r tests/requirements-phonons.txt "quacc[dev] @ ."
 
+      - name: Set coverage core
+        run: |
+          echo "COVERAGE_CORE=sysmon" >> $GITHUB_ENV
+
       - name: Run tests with pytest
         run: pytest -k 'defects or phonon or espresso' --durations=10 --cov=quacc --cov-report=xml
 
@@ -219,7 +234,7 @@ jobs:
       - name: Set up Python
         uses: actions/setup-python@v5
         with:
-          python-version: "3.11"
+          python-version: "3.12"
           cache: pip
           cache-dependency-path: tests/requirements**.txt
 
@@ -237,6 +252,10 @@ jobs:
           pip install uv
           uv pip install --system -r tests/requirements.txt -r tests/requirements-tblite.txt -r tests/requirements-phonons.txt "quacc[dev] @ ."
 
+      - name: Set coverage core
+        run: |
+          echo "COVERAGE_CORE=sysmon" >> $GITHUB_ENV
+
       - name: Run tests with pytest
         run: pytest -k 'dftb or tblite' --durations=10 --cov=quacc --cov-report=xml
 
@@ -263,7 +282,7 @@ jobs:
       - name: Set up Python
         uses: actions/setup-python@v5
         with:
-          python-version: "3.11"
+          python-version: "3.12"
           cache: pip
           cache-dependency-path: tests/requirements**.txt
 
@@ -281,6 +300,10 @@ jobs:
           pip install uv
           uv pip install --system -r tests/requirements.txt -r tests/requirements-sella.txt "quacc[dev] @ ."
 
+      - name: Set coverage core
+        run: |
+          echo "COVERAGE_CORE=sysmon" >> $GITHUB_ENV
+
       - name: Run tests with pytest
         run: pytest -k 'qchem or sella' --durations=10 --cov=quacc --cov-report=xml
 
@@ -307,7 +330,7 @@ jobs:
       - name: Set up Python
         uses: actions/setup-python@v5
         with:
-          python-version: "3.11"
+          python-version: "3.12"
           cache: pip
           cache-dependency-path: tests/requirements**.txt
 
@@ -316,8 +339,12 @@ jobs:
           pip install uv
           uv pip install --system -r tests/requirements.txt -r tests/requirements-mlp.txt -r tests/requirements-newtonnet.txt -r tests/requirements-sella.txt -r tests/requirements-phonons.txt "quacc[dev] @ ."
 
+      - name: Set coverage core
+        run: |
+          echo "COVERAGE_CORE=sysmon" >> $GITHUB_ENV
+
       - name: Run tests with pytest
-        run: pytest -k 'mlp or newtonnet' --durations=10 --cov=quacc --cov-report=xml
+        run: pytest -k 'mlp or newtonnet or geodesic' --durations=10 --cov=quacc --cov-report=xml
 
       - name: Upload code coverage report to Artifact
         uses: actions/upload-artifact@v4
@@ -342,7 +369,7 @@ jobs:
       - name: Set up Python
         uses: actions/setup-python@v5
         with:
-          python-version: "3.11"
+          python-version: "3.12"
           cache: pip
           cache-dependency-path: tests/requirements**.txt
 
@@ -351,6 +378,10 @@ jobs:
           pip install uv
           uv pip install --system -r tests/requirements.txt -r tests/requirements-mp.txt "quacc[dev] @ ."
 
+      - name: Set coverage core
+        run: |
+          echo "COVERAGE_CORE=sysmon" >> $GITHUB_ENV
+
       - name: Run tests with pytest
         run: pytest -k 'mp_' --durations=10 --cov=quacc --cov-report=xml
 
@@ -380,7 +411,7 @@ jobs:
         uses: actions/download-artifact@v4
 
       - name: Upload coverage to Codecov
-        uses: codecov/codecov-action@v4
+        uses: codecov/codecov-action@v5
         env:
           CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }}
         with:

.pre-commit-config.yaml

@@ -5,21 +5,21 @@ ci:
 
 repos:
   - repo: https://github.com/astral-sh/ruff-pre-commit
-    rev: v0.6.3
+    rev: v0.9.4
     hooks:
       - id: ruff
         args: [--fix, --unsafe-fixes]
       - id: ruff-format
 
   - repo: https://github.com/pre-commit/pre-commit-hooks
-    rev: v4.6.0
+    rev: v5.0.0
     hooks:
       - id: end-of-file-fixer
       - id: trailing-whitespace
       - id: check-added-large-files
         args: ["--maxkb=2000"]
 
   - repo: https://github.com/adamchainz/blacken-docs
-    rev: 1.18.0
+    rev: 1.19.1
     hooks:
       - id: blacken-docs

CHANGELOG.md

@@ -4,6 +4,118 @@ All notable changes to this project will be documented in this file.
 
 The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/), and this project generally adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html).
 
+## [0.12.1]
+
+### Changed
+
+- Clarifies handling of ASE environment variables by defining them at import time rather than calculator instantiation time. Can help with debugging rare edge cases.
+
+## [0.11.19]
+
+### Fixed
+
+- Fixed automatic setting of D4 parameters for r2SCAN
+
+## [0.11.18]
+
+### Changed
+
+- Decrease the verbosity of the bader and chargemol analyses when they don't run.
+
+## [0.11.17]
+
+### Added
+
+- Added automatic r2SCAN D4 parameter settings for Vasp calculator
+
+## [0.11.16]
+
+### Changed
+
+- VASP: Automatic setting of `NCORE` to sqrt(# of cores) unless otherwise specified
+
+## [0.11.15]
+
+### Fixed
+
+- Sets NPAR = 1 for LEFL = True
+
+## [0.11.14]
+
+### Fixed
+
+- Fixed incompatability with PyMongo
+
+## [0.11.13]
+
+### Fixed
+
+- No changes. Fixed PyPI release
+
+## [0.11.12]
+
+### Added
+
+- MRCC calculator and basic recipes
+
+## [0.11.11]
+
+### Added
+
+- NEB runner
+- NEB-based TS job for NewtonNet
+
+## [0.11.10]
+
+### Fixed
+
+- Fixed compatability with Prefect 3.1.11
+
+## [0.11.9]
+
+### Changed
+
+- ASE>=3.24.0 is required due to upstream breaking changes
+
+### Fixed
+
+- Fixed a bug where DFT+U parameters might not be set appropriately if the `Atoms` object is sorted when using MP input sets
+
+## [0.11.8]
+
+### Added
+
+- Support for SevenNet and Orb models as MLPs
+
+## [0.11.7]
+
+### Added
+
+- New phonopy routines to handle fixed atoms
+
+## [0.11.6]
+
+### Fixed
+
+- Fixed handling of async prefect tasks
+
+## [0.11.5]
+
+### Added
+
+- Added support for atomate2>=0.0.15
+
+### Changed
+
+- Overhauled handling of Prefect futures/states. Refer to the documentation for more details.
+- The minimum supported Python version is now 3.10 in alignment with Pymatgen
+
+## [0.11.4]
+
+### Changed
+
+- Put a `<=` version pin on Atomate2 to resolve upstream breaking change
+
 ## [0.11.3]
 
 ### Added

LICENSE.md

@@ -1,6 +1,6 @@
 BSD 3-Clause License
 
-Copyright (c) 2024, Andrew S. Rosen.
+Copyright (c) 2025, Andrew S. Rosen.
 All rights reserved.
 
 Redistribution and use in source and binary forms, with or without

README.md

@@ -29,12 +29,6 @@
 - 🧠 [User Guide](https://quantum-accelerators.github.io/quacc/user/recipes/recipes_intro.html)
 - 🤝 [Developer Guide](https://quantum-accelerators.github.io/quacc/dev/contributing.html)
 
-## Visual Example ✨
-
-🚀 Representative `quacc` workflow using [Covalent](https://github.com/AgnostiqHQ/covalent) as one of the several supported workflow managers.
-
-![](https://github.com/Quantum-Accelerators/quacc/blob/main/docs/images/start/start.gif)
-
 ## Citation 📝
 
 If you use `quacc` in your work, please cite it as follows: