Merge pull request #1123 from openforcefield/update-ci

Update CI
openforcefield · Dec 18, 2024 · 719aaba · 719aaba
2 parents dc466b7 + 43a7952
commit 719aaba
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Showing 10 changed files with 28 additions and 104 deletions.
diff --git a/.github/workflows/beta.yaml b/.github/workflows/beta.yaml
@@ -3,7 +3,7 @@ name: Tests against betas
 on:
   workflow_dispatch:
   schedule:
-    - cron: "0 0 * * *"
+    - cron: "0 3 * * *"
 
 defaults:
   run:
@@ -21,8 +21,7 @@ jobs:
         python-version:
           - "3.10"
           - "3.11"
-        pydantic-version:
-          - "2"
+          - "3.12"
         openeye:
           - true
           - false
@@ -39,20 +38,24 @@ jobs:
     - name: Install conda environment
       uses: mamba-org/setup-micromamba@v2
       with:
-        micromamba-version: '1.5.10-0'
-        environment-file: devtools/conda-envs/beta_env.yaml
+        environment-file: devtools/conda-envs/test_env.yaml
+        condarc: |
+            channels:
+              - openeye/label/rc
+              - conda-forge/label/openmm_rc
+              - conda-forge/label/mdtraj_rc
+              - conda-forge/label/openff-toolkit_rc
+              - conda-forge/label/openff-interchange_rc
+              - openeye
+              - conda-forge
         create-args: >-
           python=${{ matrix.python-version }}
-          pydantic=${{ matrix.pydantic-version }}
 
     - name: Install package
       run: |
         micromamba remove --force openff-interchange openff-interchange-base
         python -m pip install . plugins/
 
-    - name: Environment Information
-      run: conda info && conda list
-
     - name: License OpenEye
       if: ${{ matrix.openeye == true }}
       run: |

diff --git a/.github/workflows/changes.yaml b/.github/workflows/changes.yaml
diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml
@@ -10,7 +10,7 @@ on:
       - main
       - develop
   schedule:
-    - cron: "0 0 * * *"
+    - cron: "0 5 * * *"
   workflow_dispatch:
 
 defaults:
@@ -19,7 +19,7 @@ defaults:
 
 jobs:
   test:
-    name: Test on ${{ matrix.os }}, Python ${{ matrix.python-version }}, OpenMM ${{ matrix.openmm }}, Pydantic ${{ matrix.pydantic-version }}, OpenEye ${{ matrix.openeye }}
+    name: Test on ${{ matrix.os }}, Python ${{ matrix.python-version }}, OpenMM ${{ matrix.openmm }}, OpenEye ${{ matrix.openeye }}
     runs-on: ${{ matrix.os }}
     strategy:
       fail-fast: false
@@ -30,8 +30,6 @@ jobs:
         python-version:
           - "3.10"
           - "3.11"
-        pydantic-version:
-          - "2"
         openeye:
           - true
           - false
@@ -51,11 +49,9 @@ jobs:
     - name: Install conda environment
       uses: mamba-org/setup-micromamba@v2
       with:
-        micromamba-version: '1.5.10-0'
         environment-file: devtools/conda-envs/test_env.yaml
         create-args: >-
           python=${{ matrix.python-version }}
-          pydantic=${{ matrix.pydantic-version }}
 
     - name: Install package
       run: |

diff --git a/.github/workflows/examples.yaml b/.github/workflows/examples.yaml
@@ -10,7 +10,7 @@ on:
       - main
       - develop
   schedule:
-    - cron: "0 0 * * *"
+    - cron: "0 7 * * *"
   workflow_dispatch:
 
 defaults:
@@ -28,6 +28,7 @@ jobs:
           - macos-latest
         python-version:
           - "3.10"
+          - "3.11"
 
     env:
       OE_LICENSE: ${{ github.workspace }}/oe_license.txt
@@ -41,7 +42,6 @@ jobs:
     - name: Install conda environment
       uses: mamba-org/setup-micromamba@v2
       with:
-        micromamba-version: '1.5.10-0'
         environment-file: devtools/conda-envs/examples_env.yaml
         create-args: >-
           python=${{ matrix.python-version }}
@@ -50,11 +50,6 @@ jobs:
       run: |
         python -m pip install .
 
-    - name: Environment Information
-      run: |
-        micromamba info
-        micromamba list
-
     - name: License OpenEye
       run: |
         echo "${SECRET_OE_LICENSE}" > ${OE_LICENSE}

diff --git a/devtools/conda-envs/beta_env.yaml b/devtools/conda-envs/beta_env.yaml
diff --git a/devtools/conda-envs/dev_env.yaml b/devtools/conda-envs/dev_env.yaml
@@ -4,7 +4,7 @@ channels:
   - openeye
 dependencies:
   # Core
-  - python =3.10
+  - python
   - pip
   - versioningit
   - pip
@@ -18,8 +18,8 @@ dependencies:
   - openmm =8.1.2
   # smirnoff-plugins =2024
   # de-forcefields  # add back after smirnoff-plugins update
-  - openff-nagl
-  - openff-nagl-models
+  - openff-nagl ~=0.5
+  - openff-nagl-models ~=0.3
   - mbuild ~=0.18
   - foyer =1
   - gmso ~=0.12

diff --git a/devtools/conda-envs/examples_env.yaml b/devtools/conda-envs/examples_env.yaml
@@ -13,8 +13,8 @@ dependencies:
   - openff-units
   - ambertools =23
   # Optional features
-  - openff-nagl
-  - openff-nagl-models
+  - openff-nagl ~=0.5
+  - openff-nagl-models ~=0.3
   - mbuild ~=0.18
   - foyer =1
   - gmso ~=0.12

diff --git a/devtools/conda-envs/test_env.yaml b/devtools/conda-envs/test_env.yaml
@@ -17,9 +17,9 @@ dependencies:
   - openmm =8.1.2
   # smirnoff-plugins =2024
   # de-forcefields  # add back after smirnoff-plugins update
-  - openff-nagl
-  - openff-nagl-models
-  - mbuild ~=0.18
+  - openff-nagl ~=0.5
+  - openff-nagl-models ~=0.3
+  - mbuild =1
   - foyer =1
   - gmso ~=0.12
   - nglview

diff --git a/openff/interchange/common/_nonbonded.py b/openff/interchange/common/_nonbonded.py
@@ -96,8 +96,8 @@ class ElectrostaticsCollection(_NonbondedCollection):
         "cutoff",
         "no-cutoff",
     ] = Field(
-        _PME,
-    )  # type: ignore[assignment]
+        _PME,  # type: ignore[arg-type]
+    )
     nonperiodic_potential: Literal["Coulomb", "cutoff", "no-cutoff"] = Field("Coulomb")
     exception_potential: Literal["Coulomb"] = Field("Coulomb")
 

diff --git a/setup.cfg b/setup.cfg
@@ -10,12 +10,14 @@ exclude_lines =
     @overload
 
 [mypy]
+python_version = 3.12
 mypy_path = stubs/
 plugins = numpy.typing.mypy_plugin,pydantic.mypy
 warn_unused_configs = True
 warn_unused_ignores = True
 warn_incomplete_stub = True
 show_error_codes = True
+exclude = openff/interchange/_tests/
 
 [mypy-pandas.*]
 ignore_missing_imports = True