Merge pull request #1140 from openforcefield/bump-regression-tests

Handle OpenMM version parsing in regression tests
openforcefield · Jan 27, 2025 · dce4fe8 · dce4fe8
2 parents 24240ba + ed8f3a8
commit dce4fe8
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Showing 7 changed files with 14 additions and 7 deletions.
diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml
@@ -86,14 +86,14 @@ jobs:
       if: ${{ matrix.openeye == true && matrix.openmm == true }}
       run: |
         micromamba install "deepdiff =5" rich click -c conda-forge
-        python -m pip install git+https://github.com/openforcefield/interchange-regression-testing.git@83067d7cce37a0f21b028651a7d98ec063572063
+        python -m pip install git+https://github.com/openforcefield/interchange-regression-testing.git@7c98afd2b4ea425276dfe1687e639e0a56b636b4
 
         create_openmm_systems \
           --input             "regression_tests/small-molecule/input-topologies.json" \
           --output            "regression_tests/small-molecule/" \
           --using-interchange \
           --force-field       "openff-2.0.0.offxml" \
-          --n-procs           2
+          --n-procs           4
 
         # Don't trust the interchange version here, for some reason, just put it in a new directory
         mkdir regression_tests/small-molecule/omm-systems-interchange-latest/
@@ -105,7 +105,7 @@ jobs:
           --output            "regression_tests/differences.json" \
           --settings          "regression_tests/default-comparison-settings.json" \
           --expected-changes  "regression_tests/toolkit-to-interchange.json" \
-          --n-procs           2
+          --n-procs           4
 
         python devtools/scripts/molecule-regressions.py
 

diff --git a/devtools/conda-envs/dev_env.yaml b/devtools/conda-envs/dev_env.yaml
@@ -15,7 +15,7 @@ dependencies:
   - openff-units
   - ambertools =23
   # Optional features
-  - openmm =8.1.2
+  - openmm =8.2
   # smirnoff-plugins =2024
   # de-forcefields  # add back after smirnoff-plugins update
   - openff-nagl ~=0.5

diff --git a/devtools/conda-envs/docs_env.yaml b/devtools/conda-envs/docs_env.yaml
@@ -10,7 +10,7 @@ dependencies:
   - numpy =1
   - pydantic =2
   - openff-toolkit-base ~=0.16.6
-  - openmm =8.1.2
+  - openmm =8.2
   - mbuild
   - foyer =1
   - nglview

diff --git a/devtools/conda-envs/examples_env.yaml b/devtools/conda-envs/examples_env.yaml
@@ -19,6 +19,7 @@ dependencies:
   - foyer
   - nglview
   # Drivers
+  - openmm =8.2
   - gromacs
   - lammps >=2023.08.02
   # shim for a build issue that's probably localized to conda-forge

diff --git a/devtools/conda-envs/test_env.yaml b/devtools/conda-envs/test_env.yaml
@@ -14,7 +14,7 @@ dependencies:
   # Needs to be explicitly listed to not be dropped when AmberTools is removed
   - rdkit
   # Optional features
-  - openmm =8.1.2
+  - openmm =8.2
   # smirnoff-plugins =2024
   # de-forcefields  # add back after smirnoff-plugins update
   - openff-nagl ~=0.5

diff --git a/docs/releasehistory.md b/docs/releasehistory.md
@@ -11,6 +11,12 @@ Dates are given in YYYY-MM-DD format.
 
 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
+
+### Miscellaneous improvements
+
+* #1140 Bumps internal tests to use OpenMM 8.2.
+
 ## 0.4.1 - 2025-01-22
 
 ### Behavior changes

diff --git a/regression_tests/toolkit-to-interchange.json b/regression_tests/toolkit-to-interchange.json
@@ -25,6 +25,6 @@
     "openmm_path": "openmmVersion",
     "deepdiff_path": null,
     "old_value": "8.1.2",
-    "new_value": "8.1.2"
+    "new_value": "8.2.0"
   }
 ]