diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index e6e84e27..05b9c7e1 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -171,6 +171,7 @@ jobs: python -m pip install . --no-deps - name: QCEngineRecords + if: "(matrix.cfg.label != 'Psi4-1.6')" run: | qcengine info export QCER_VER=`python -c "import qcengine.testing; print(qcengine.testing.QCENGINE_RECORDS_COMMIT)"` diff --git a/devtools/conda-envs/mace.yaml b/devtools/conda-envs/mace.yaml index aeb7061d..7d7abb69 100644 --- a/devtools/conda-envs/mace.yaml +++ b/devtools/conda-envs/mace.yaml @@ -12,8 +12,9 @@ dependencies: # mace deps - pymace + - numpy<2.0 # until conda package imposes # Testing - pytest - pytest-cov - - codecov \ No newline at end of file + - codecov diff --git a/devtools/conda-envs/opt-disp-cf.yaml b/devtools/conda-envs/opt-disp-cf.yaml index 691b777a..0a54cd77 100644 --- a/devtools/conda-envs/opt-disp-cf.yaml +++ b/devtools/conda-envs/opt-disp-cf.yaml @@ -3,7 +3,7 @@ channels: - conda-forge - nodefaults dependencies: - - psi4 + - psi4=1.9.1 - rdkit - mopac diff --git a/devtools/conda-envs/psi-cf.yaml b/devtools/conda-envs/psi-cf.yaml index e28e200a..c9603254 100644 --- a/devtools/conda-envs/psi-cf.yaml +++ b/devtools/conda-envs/psi-cf.yaml @@ -4,6 +4,7 @@ channels: - conda-forge/label/libint_dev dependencies: - psi4=1.8 + - numpy<2 # Core - python diff --git a/docs/source/changelog.rst b/docs/source/changelog.rst index f9fe5f3e..86d48913 100644 --- a/docs/source/changelog.rst +++ b/docs/source/changelog.rst @@ -1,7 +1,7 @@ Changelog ========= -.. vX.Y.0 / 2023-MM-DD (Unreleased) +.. vX.Y.0 / 2024-MM-DD (Unreleased) .. -------------------- .. .. Breaking Changes @@ -28,6 +28,20 @@ Changelog .. - UNSOLVED (:issue:`397`) extras failed +v0.30.0 / 2024-06-25 +-------------------- + +New Features +++++++++++++ +- (:pr:`441`) MACE - Added harness for MACE-OFF23 and local MACE models. @jthorton +- (:pr:`443`) AIMNET2 - Added harness for AIMNET2 NN ML models. @jthorton + +Misc. ++++++ +- (:pr:`445`) CI - fix some test regex issues. +- (:pr:`449`) Maint - bump the QCElemental compatibility range. + + v0.29.0 / 2023-10-31 -------------------- diff --git a/setup.py b/setup.py index e1d70501..20958b24 100644 --- a/setup.py +++ b/setup.py @@ -28,7 +28,7 @@ cmdclass=versioneer.get_cmdclass(), packages=setuptools.find_packages(), setup_requires=[] + pytest_runner, - install_requires=["pyyaml", "py-cpuinfo", "psutil", "qcelemental>=0.24.0,<0.28.0", "pydantic>=1.8.2"], + install_requires=["pyyaml", "py-cpuinfo", "psutil", "qcelemental>=0.24.0,<0.30.0", "pydantic>=1.8.2"], entry_points={"console_scripts": ["qcengine=qcengine.cli:main"]}, extras_require={ "docs": [