diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml index 35c1c7986..4c416c735 100644 --- 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 index c6fda07c4..31cc41ce9 100644 --- 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 index 946e598da..9b01d62f9 100644 --- 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 index 43d1f846a..8abb88ef0 100644 --- 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 index 572c46bf4..2f1204938 100644 --- 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 index 93357ee9f..ded27e3d3 100644 --- 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 index 7f1e504bd..b0085f608 100644 --- 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" } ]