diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index a9003cde5..62a09eb90 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -72,7 +72,7 @@ jobs: runs-on: ${{ matrix.cfg.runs-on }} steps: - - uses: actions/checkout@v2 + - uses: actions/checkout@v3 with: fetch-depth: 0 @@ -87,7 +87,7 @@ jobs: miniforge-variant: Mambaforge use-mamba: true add-pip-as-python-dependency: true - #channels: conda-forge + # note: conda-forge chnl req'd for Mambaforge, but we'll spec in file, not here `channels: conda-forge,...` # note: any activate/deactivate use the conda cmd. other cmds use mamba cmd. - name: Special Config - NWChem @@ -100,6 +100,8 @@ jobs: run: | qcore --accept-license + # note: conda remove --force, not mamba remove --force b/c https://github.com/mamba-org/mamba/issues/412 + # alt. is micromamba but not yet ready for setup-miniconda https://github.com/conda-incubator/setup-miniconda/issues/75 - name: Special Config - QCEngine Dep if: "(matrix.cfg.label == 'Psi4-nightly') || (matrix.cfg.label == 'ADCC') || (matrix.cfg.label == 'optimization-dispersion')" run: | @@ -109,8 +111,6 @@ jobs: - name: Special Config - Faux Pydantic Upgrade if: "(matrix.cfg.label == 'Psi4-nightly') || (matrix.cfg.label == 'ADCC') || (matrix.cfg.label == 'optimization-dispersion')" run: | - ls -l ${CONDA_PREFIX}/lib/python${{ matrix.cfg.python-version }}/site-packages - ls -l ${CONDA_PREFIX}/lib/python${{ matrix.cfg.python-version }}/site-packages/psi4/driver sed -i s/from\ pydantic\ /from\ pydantic.v1\ /g ${CONDA_PREFIX}/lib/python${{ matrix.cfg.python-version }}/site-packages/psi4/driver/*py - name: Environment Information @@ -134,7 +134,7 @@ jobs: pytest -rws -v --cov=qcengine --color=yes --cov-report=xml qcengine/ - name: CodeCov - uses: codecov/codecov-action@v1 + uses: codecov/codecov-action@v3 release_sphinx: needs: [build] @@ -154,7 +154,7 @@ jobs: runs-on: ${{ matrix.cfg.runs-on }} steps: - - uses: actions/checkout@v2 + - uses: actions/checkout@v3 - name: Create Environment uses: conda-incubator/setup-miniconda@v2 diff --git a/devtools/conda-envs/adcc.yaml b/devtools/conda-envs/adcc.yaml index c5c2e24d9..351957059 100644 --- a/devtools/conda-envs/adcc.yaml +++ b/devtools/conda-envs/adcc.yaml @@ -1,15 +1,18 @@ name: test channels: #- adcc + - defaults + - psi4/label/dev - conda-forge - - nodefaults dependencies: - - adcc>=0.15.7 - - psi4=1.8.1 - - conda-forge/label/libint_dev::libint + - conda-forge::adcc>=0.15.7 + - psi4 + - blas=*=mkl # not needed but an example of disuading solver from openblas and old psi + - intel-openmp!=2019.5 # Core - python + - pyyaml - py-cpuinfo - psutil - qcelemental >=0.26.0