Use micromamba in CI (#202)

* Use micromamba in CI * Avoind installing new `importlib-metadata` * Fix environment * Unify test environments * Debug * Debug * Prevent old `importlib_metadata` from being brought in * Simplify diff * Not yet updated for geomeTRIC 1.0.0 * Re-run CI * Update Miniconda action * Avoid installing old `importlib_metadata` * Debug * Pin Starlette * Update devtools/conda-envs/no_openeye.yaml * Clean up debug code Co-authored-by: Jeff Wagner <[email protected]>
openforcefield · Nov 16, 2022 · 3abdcca · 3abdcca
1 parent 5663b52
commit 3abdcca
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Showing 5 changed files with 37 additions and 35 deletions.
diff --git 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/[email protected]
         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/[email protected]
         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
@@ -27,13 +27,12 @@ jobs:
     steps:
     - uses: actions/checkout@v3
 
-    - uses: conda-incubator/[email protected]
+    - 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
@@ -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
@@ -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
@@ -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