Merge pull request #782 from openforcefield/openmm-optional

Make OpenMM an optional dependency
openforcefield · Aug 13, 2023 · fdf7630 · fdf7630
2 parents 2c438f5 + 18b421b
commit fdf7630
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Showing 44 changed files with 659 additions and 381 deletions.
diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml
@@ -4,11 +4,9 @@ on:
   push:
     branches:
       - main
-      - v0.3.0-staging
   pull_request:
     branches:
       - main
-      - v0.3.0-staging
   schedule:
     - cron: "0 0 * * *"
   workflow_dispatch:
@@ -37,9 +35,16 @@ jobs:
         openeye:
           - true
           - false
+        openmm:
+          - true
+          - false
         exclude:
           - openeye: false
             python-version: "3.11"
+          - pydantic-version: "1"
+            python-version: "3.9"
+          - pydantic-version: "1"
+            python-version: "3.10"
 
     env:
       OE_LICENSE: ${{ github.workspace }}/oe_license.txt
@@ -77,6 +82,18 @@ jobs:
       env:
         SECRET_OE_LICENSE: ${{ secrets.OE_LICENSE }}
 
+    - name: Install OpenMM
+      if: ${{ matrix.openmm == true }}
+      run: |
+        micromamba install openmm "smirnoff-plugins =2023" -yq
+        pip install git+https://github.com/mattwthompson/de-forcefields.git@periodic-nonperiodic-methods
+
+      # Might not need this after re-packaging
+    - name: Uninstall OpenMM
+      if: ${{ matrix.openmm == false }}
+      run: |
+        micromamba remove openmm -yq
+
     - name: Install AmberTools
       if: ${{ matrix.openeye == false }}
       run: |
@@ -93,7 +110,7 @@ jobs:
         python -m pytest -r fE -nauto --durations=10 $COV openff/interchange/ -m "slow or not slow" --ignore=openff/interchange/_tests/energy_tests/test_energies.py
 
     - name: Run small molecule regression tests
-      if: ${{ matrix.python-version == 3.9 && matrix.openeye == true }}
+      if: ${{ matrix.python-version == 3.9 && matrix.openeye == true && matrix.openmm == true }}
       run: |
         micromamba install deepdiff rich click -c conda-forge -yq
         python -m pip install git+https://github.com/openforcefield/interchange-regression-testing.git

diff --git a/.github/workflows/ci_minimal.yaml b/.github/workflows/ci_minimal.yaml
diff --git a/devtools/conda-envs/dev_env.yaml b/devtools/conda-envs/dev_env.yaml
@@ -1,25 +1,27 @@
 name: openff-interchange-env
 channels:
   - jaimergp/label/unsupported-cudatoolkit-shim
+  - conda-forge/label/openff-interchange_rc
   - conda-forge
   - openeye
 dependencies:
   # Core
   - python
   - pip
-  - numpy >=1.21
+  - numpy
   - pydantic
-  - openmm
+  # openmm
   # OpenFF stack
-  - openff-toolkit >=0.14.2
+  - openff-toolkit-base >=0.14
+  - openff-interchange-base ==0.3.11  # ==pyhc3945a9_1
   - openff-models
-  - openff-nagl
-  - openff-nagl-models
+  # openff-nagl
+  # openff-nagl-models
   # Optional features
-  - jax
-  - unyt
-  - mbuild
-  - foyer >=0.11.3
+  # jax
+  # unyt
+  # mbuild
+  # foyer >=0.11.3
   # Testing
   - mdtraj
   - intermol
@@ -32,7 +34,6 @@ dependencies:
   - qcportal
   - openff-qcsubmit
   - mdanalysis
-  - smirnoff-plugins =2023
   # Drivers
   # gromacs >=2021=nompi*  # No osx-arm64 builds
   - lammps
@@ -47,13 +48,11 @@ dependencies:
   - micromamba
   - jupyterlab
   - nglview
-  - pdbfixer
+  # pdbfixer
   - ipdb
   - pre-commit
   - black
   - isort
   - flake8
   - snakeviz
   - tuna
-  - pip:
-    - git+https://github.com/mattwthompson/de-forcefields.git@periodic-nonperiodic-methods
diff --git a/devtools/conda-envs/docs_env.yaml b/devtools/conda-envs/docs_env.yaml
@@ -27,5 +27,5 @@ dependencies:
   - sphinxcontrib-mermaid
   - sphinx-notfound-page
   - pip:
-    - git+https://github.com/jthorton/de-forcefields
+    # git+https://github.com/jthorton/de-forcefields
     - git+https://github.com/openforcefield/openff-sphinx-theme.git@main
diff --git a/devtools/conda-envs/minimal_env.yaml b/devtools/conda-envs/minimal_env.yaml
diff --git a/devtools/conda-envs/test_env.yaml b/devtools/conda-envs/test_env.yaml
@@ -6,11 +6,10 @@ dependencies:
   # Core
   - python
   - pip
-  - numpy >=1.21
+  - numpy
   - pydantic
-  - openmm >=7.6
   # OpenFF stack
-  - openff-toolkit >=0.14.2
+  - openff-toolkit-base >=0.14.3
   - openff-units
   - openff-models
   # Optional features
@@ -29,7 +28,6 @@ dependencies:
   - nbval
   - nglview
   - mdanalysis
-  - smirnoff-plugins =2023
   # Drivers
   - gromacs >=2021=nompi*
   - lammps
@@ -39,5 +37,3 @@ dependencies:
   - typing-extensions
   - types-setuptools
   - pandas-stubs >=1.2.0.56
-  - pip:
-    - git+https://github.com/mattwthompson/de-forcefields.git@periodic-nonperiodic-methods
diff --git a/docs/releasehistory.md b/docs/releasehistory.md
@@ -9,17 +9,12 @@ Releases follow versioning as described in
 
 Please note that all releases prior to a version 1.0.0 are considered pre-releases and many API changes will come before a stable release.
 
-## Current development
-
-### API-breaking changes
-
-### Behavior changes
-
-### Bugfixes
+## 0.3.12 - 2023-08-14
 
 ### New features
 
-### Improved documentation and warnings
+* #782 OpenMM is now an optional dependency at runtime or if using the `openff-interchange-base` conda
+  package.
 
 ## 0.3.11 - 2023-08-09