diff --git a/.github/workflows/CI.yaml b/.github/workflows/CI.yaml index bb420116..926454ee 100644 --- a/.github/workflows/CI.yaml +++ b/.github/workflows/CI.yaml @@ -30,33 +30,20 @@ jobs: - uses: actions/checkout@v3 - name: Install with OpenEye Toolkits - uses: conda-incubator/setup-miniconda@v2.1.1 if: ${{ matrix.openeye == true }} + uses: mamba-org/provision-with-micromamba@main with: - python-version: ${{ matrix.python-version }} - mamba-version: "*" environment-file: devtools/conda-envs/test-env.yaml - - channels: openeye,conda-forge,nodefaults - - activate-environment: test - auto-update-conda: true - auto-activate-base: false - show-channel-urls: true + extra-specs: | + python=${{ matrix.python-version }} - name: Install with AmberTools - uses: conda-incubator/setup-miniconda@v2.1.1 if: ${{ matrix.openeye == false }} + uses: mamba-org/provision-with-micromamba@main with: - python-version: ${{ matrix.python-version }} environment-file: devtools/conda-envs/no_openeye.yaml - - channels: conda-forge,nodefaults - - activate-environment: test - auto-update-conda: true - auto-activate-base: false - show-channel-urls: true + extra-specs: | + python=${{ matrix.python-version }} - name: License OpenEye shell: bash -l {0} diff --git a/.github/workflows/installer.yml b/.github/workflows/installer.yml index 639771df..a1c407f8 100644 --- a/.github/workflows/installer.yml +++ b/.github/workflows/installer.yml @@ -27,13 +27,12 @@ jobs: steps: - uses: actions/checkout@v3 - - uses: conda-incubator/setup-miniconda@v2.1.1 + - name: Install conda environment + uses: mamba-org/provision-with-micromamba@main with: - python-version: ${{ matrix.python-version }} - mamba-version: "*" - activate-environment: constructor environment-file: devtools/conda-envs/installer.yaml - auto-activate-base: false + extra-specs: | + python=${{ matrix.python-version }} - name: Prepare and run the constructor shell: bash -l {0} @@ -82,7 +81,7 @@ jobs: exit 1 fi - conda install pytest pytest-cov pytest-asyncio pytest-celery codecov requests-mock -c conda-forge -yq + micromamba install pytest pytest-cov pytest-asyncio pytest-celery codecov requests-mock -c conda-forge -yq echo "Done installing, here's the conda env:" conda info diff --git a/devtools/conda-envs/docs-env.yaml b/devtools/conda-envs/docs-env.yaml index 6025cf72..2c1bad3e 100644 --- a/devtools/conda-envs/docs-env.yaml +++ b/devtools/conda-envs/docs-env.yaml @@ -18,7 +18,7 @@ dependencies: - click-option-group - rdkit - openff-utilities - - openff-toolkit-base >=0.10.0 + - openff-toolkit-base =0.10.6 - openff-forcefields - openff-qcsubmit - openmm >=7.6.0 @@ -35,7 +35,7 @@ dependencies: - qcelemental >=0.24.0 - qcengine >=0.21.0 - chemper - - geometric + - geometric <1 - torsiondrive - pymbar <4 diff --git a/devtools/conda-envs/no_openeye.yaml b/devtools/conda-envs/no_openeye.yaml index 72791ce5..d585fce5 100644 --- a/devtools/conda-envs/no_openeye.yaml +++ b/devtools/conda-envs/no_openeye.yaml @@ -12,7 +12,7 @@ dependencies: ### Core dependencies. - - numpy >=1.18 + - numpy - pydantic - pyyaml - tqdm @@ -22,11 +22,15 @@ dependencies: - rdkit >=22 - ambertools >=22 - openff-utilities - - openff-toolkit-base =0.10.6 - - openff-forcefields >=2.0.0 - - openff-qcsubmit >=0.3.0 + - openff-toolkit-base >=0.10.6,<0.11 + - openff-forcefields + - openff-qcsubmit - openmm >=7.6.0 + # Shim + - importlib-metadata >=4 + - importlib_metadata >=4 + # Optional - forcebalance >=1.9.2 - openff-fragmenter-base >=0.1.2 @@ -37,13 +41,14 @@ dependencies: - qcelemental >=0.24.0 - qcengine >=0.23.0 - chemper - - geometric + - geometric <1 - torsiondrive - pymbar <4 # Executor - uvicorn - fastapi + - starlette =0.20 # https://github.com/openforcefield/openff-bespokefit/pull/203#issuecomment-1315936000 - celery - httpx - redis-server @@ -57,3 +62,6 @@ dependencies: - pytest-celery - codecov - requests-mock + + - importlib-metadata >=4 + - importlib_metadata >=4 diff --git a/devtools/conda-envs/test-env.yaml b/devtools/conda-envs/test-env.yaml index 57f01877..7f43868e 100644 --- a/devtools/conda-envs/test-env.yaml +++ b/devtools/conda-envs/test-env.yaml @@ -1,4 +1,4 @@ -name: test +name: bespokefit-test channels: - openeye @@ -22,11 +22,15 @@ dependencies: - click-option-group - rdkit - openff-utilities - - openff-toolkit-base >=0.10.0,!=0.10.3,<0.11 + - openff-toolkit-base >=0.10.6,<0.11 - openff-forcefields - openff-qcsubmit - openmm >=7.6.0 + # Shim + - importlib-metadata >=4 + - importlib_metadata >=4 + # Optional - forcebalance >=1.9.2 - openff-fragmenter-base >=0.1.2 @@ -39,13 +43,14 @@ dependencies: - qcelemental >=0.24.0 - qcengine >=0.23.0 - chemper - - geometric + - geometric <1 - torsiondrive - pymbar <4 # Executor - uvicorn - fastapi + - starlette =0.20 # https://github.com/openforcefield/openff-bespokefit/pull/203#issuecomment-1315936000 - celery - httpx - redis-server @@ -59,3 +64,6 @@ dependencies: - pytest-celery - codecov - requests-mock + + - importlib-metadata >=4 + - importlib_metadata >=4