diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml deleted file mode 100644 index 98db567a4..000000000 --- a/.github/workflows/CI.yml +++ /dev/null @@ -1,175 +0,0 @@ -name: CI - -on: - push: - branches: - - "main" - pull_request: - branches: - - "main" - schedule: - - cron: "21 0 * * *" - workflow_dispatch: - -defaults: - run: - shell: bash -l {0} - -jobs: - test: - if: (github.event_name == 'schedule' && github.repository == 'openforcefield/openff-toolkit') || (github.event_name != 'schedule') - name: Test on ${{ matrix.os }}, Python ${{ matrix.python-version }}, RDKit=${{ matrix.rdkit }}, OpenEye=${{ matrix.openeye }}, NAGL=${{ matrix.nagl }} - runs-on: ${{ matrix.os }} - strategy: - matrix: - os: [ubuntu-latest, macos-latest] - python-version: ["3.12", "3.13"] - rdkit: [true, false] - openeye: [true, false] - nagl: [true, false] - exclude: - - rdkit: false - openeye: false - - openeye: true - python-version: "3.13" - - rdkit: false - nagl: true - - env: - OE_LICENSE: ${{ github.workspace }}/oe_license.txt - PYTEST_ARGS: -r fE --tb=short -nauto - COV: --cov=openff/toolkit/ --cov-append --cov-report=xml - - steps: - - uses: actions/checkout@v6 - with: - fetch-depth: 0 - - - name: Set environment variables - run: | - if [[ ${{ matrix.openeye }} == true && ${{ matrix.rdkit }} == true ]]; then - echo "ENVFILE=test_env" >> $GITHUB_ENV - echo "JOBNAME=RDKit and OpenEye" >> $GITHUB_ENV - echo "TOOLKIT_CHECKS=RDKIT OPENEYE" >> $GITHUB_ENV - echo "PACKAGES_TO_REMOVE=" >> $GITHUB_ENV - fi - - if [[ ${{ matrix.openeye }} == true && ${{ matrix.rdkit }} == false ]]; then - echo "ENVFILE=openeye" >> $GITHUB_ENV - echo "JOBNAME=OpenEye" >> $GITHUB_ENV - echo "TOOLKIT_CHECKS=OPENEYE" >> $GITHUB_ENV - echo "PACKAGES_TO_REMOVE=ambertools rdkit" >> $GITHUB_ENV - fi - - if [[ ${{ matrix.openeye }} == false && ${{ matrix.rdkit }} == true ]]; then - echo "ENVFILE=rdkit" >> $GITHUB_ENV - echo "JOBNAME=RDKit" >> $GITHUB_ENV - echo "TOOLKIT_CHECKS=RDKIT" >> $GITHUB_ENV - echo "PACKAGES_TO_REMOVE=openeye-toolkits" >> $GITHUB_ENV - fi - - - name: Install environment with ${{ env.JOBNAME }} - uses: mamba-org/setup-micromamba@v3 - with: - environment-file: devtools/conda-envs/${{ env.ENVFILE }}.yaml - create-args: >- - python=${{ matrix.python-version }} - - - name: Make oe_license.txt file from GH org secret "OE_LICENSE" - env: - OE_LICENSE_TEXT: ${{ secrets.OE_LICENSE }} - run: echo "${OE_LICENSE_TEXT}" > ${OE_LICENSE} - - - name: Install package - run: | - # While Interchange is being installed with pip, there is no need to - # force uninstall openff-toolkit-base since it's only pulled in when - # Interchange is installed with conda. Un-comment this when testing - # against a conda build of Interchange. (It may also be pulled down - # by `openmmforcefields` and should be removed in that case a well.) - micromamba remove --force openff-toolkit openff-toolkit-base - python -m pip install . - - - name: Install test plugins - run: python -m pip install utilities/test_plugins - - - name: Remove undesired toolkits - run: | - if [ ! -z "${{ env.PACKAGES_TO_REMOVE }}" ]; then - for cpkg in ${{ env.PACKAGES_TO_REMOVE }}; do - if [[ $(micromamba list | grep $cpkg) ]]; then micromamba remove --force $cpkg --yes ; fi - done - fi - - - name: Optionally remove OpenFF NAGL - if: ${{ matrix.nagl == false }} - run: micromamba remove openff-nagl-base openff-nagl-models - - - name: Check installed toolkits - run: | - for tk in ${{ env.TOOLKIT_CHECKS }}; do - python -c "from openff.toolkit.utils.toolkits import ${tk}_AVAILABLE; assert ${tk}_AVAILABLE, '${tk} unavailable'" - done - - - name: Check uninstalled toolkits - run: | - if [ ! -z "${{ env.PACKAGES_TO_REMOVE }}" ]; then - for tk in ${{ env.PACKAGES_TO_REMOVE }}; do - TK=$(echo ${tk%-*} | tr 'a-z' 'A-Z') - python -c "from openff.toolkit.utils.toolkits import ${TK}_AVAILABLE; assert not ${TK}_AVAILABLE, '${TK} available'" - done - fi - - - name: Environment Information - run: | - micromamba info - micromamba list - pip list - - - name: Run mypy - # When possible re-enable this with OE+RDK=True, but for now rdkit builds often have bugs - # in stubs and there are other subtleties (in the source code and builds) that reduce the number - # of available builds. - # See ex https://github.com/rdkit/rdkit/issues/7221 - # and https://github.com/rdkit/rdkit/issues/7583 - if: ${{ matrix.rdkit == false && matrix.openeye == true }} - run: mypy -p "openff.toolkit" - - - name: Run unit tests - run: | - PYTEST_ARGS+=" --ignore=openff/toolkit/_tests/test_examples.py" - PYTEST_ARGS+=" --ignore=openff/toolkit/_tests/test_links.py" - - # TODO: Flip back to schedule condition before merge - PYTEST_ARGS+=" --runslow" - - python -m pytest -x --durations=20 $PYTEST_ARGS $COV openff/toolkit/_tests - - - name: Run code snippets in docs - if: ${{ matrix.rdkit == true && matrix.openeye == true && matrix.nagl == true }} - run: pytest -v --no-cov --doctest-glob="docs/*.rst" --doctest-glob="docs/*.md" docs/ - - - name: Run notebooks in docs - if: ${{ matrix.rdkit == true && matrix.openeye == true }} - run: python -m pytest -v --durations=10 --no-cov --nbval-lax docs/ - - - name: Run examples in docstrings - if: ${{ matrix.rdkit == true && matrix.openeye == true && matrix.nagl == true }} - run: | - pytest openff \ - -v -x -n logical --no-cov --doctest-modules \ - --ignore-glob='openff/toolkit/_tests*' \ - --ignore=openff/toolkit/data/ \ - --ignore=openff/toolkit/utils/utils.py - - - name: Codecov - uses: codecov/codecov-action@v6 - with: - token: ${{ secrets.CODECOV_TOKEN }} - files: ./coverage.xml - disable_search: true - fail_ci_if_error: true - - - name: Check links - if: ${{ matrix.rdkit == true && matrix.openeye == true }} - run: pytest -r fE --tb=short openff/toolkit/_tests/test_links.py diff --git a/.github/workflows/examples.yml b/.github/workflows/examples.yml index 0943458e7..277d634ad 100644 --- a/.github/workflows/examples.yml +++ b/.github/workflows/examples.yml @@ -11,131 +11,53 @@ on: - cron: "0 4 * * *" workflow_dispatch: -defaults: - run: - shell: bash -l {0} - jobs: test: if: (github.event_name == 'schedule' && github.repository == 'openforcefield/openff-toolkit') || (github.event_name != 'schedule') - name: ${{ matrix.os }}, Python ${{ matrix.python-version }}, RDKit=${{ matrix.rdkit }}, OpenEye=${{ matrix.openeye }}, NAGL=${{ matrix.nagl }} + name: ${{ matrix.os }}, environment=${{ matrix.environment }} runs-on: ${{ matrix.os }} strategy: fail-fast: false matrix: os: [ubuntu-latest, macos-latest] python-version: [ "3.12"] - rdkit: [true, false] - openeye: [true, false] - nagl: [true, false] - exclude: - - rdkit: false - openeye: false - - rdkit: true - openeye: true - - rdkit: false - nagl: true + environment: + - examples-ambertools + - examples-openeye env: OE_LICENSE: ${{ github.workspace }}/oe_license.txt - PACKAGE: openff - PYTEST_ARGS: -r fE -v -x --tb=short -nauto --durations=10 - NB_ARGS: --nbval-lax --dist loadscope --ignore=examples/deprecated steps: - uses: actions/checkout@v6 with: fetch-depth: 0 - - name: Set environment variables - run: | - if [[ ${{ matrix.openeye }} == true && ${{ matrix.rdkit }} == false ]]; then - echo "ENVFILE=openeye" >> $GITHUB_ENV - echo "TOOLKIT_CHECKS=OPENEYE" >> $GITHUB_ENV - echo "PACKAGES_TO_REMOVE=ambertools rdkit" >> $GITHUB_ENV - fi - - if [[ ${{ matrix.openeye }} == false && ${{ matrix.rdkit }} == true ]]; then - echo "ENVFILE=rdkit" >> $GITHUB_ENV - echo "TOOLKIT_CHECKS=RDKIT" >> $GITHUB_ENV - echo "PACKAGES_TO_REMOVE=openeye-toolkits" >> $GITHUB_ENV - fi - - - name: Install conda environment with ${{ env.ENVFILE }} - uses: mamba-org/setup-micromamba@v3 + - name: Set up virtual environment + uses: prefix-dev/setup-pixi@v0.9.6 with: - environment-file: devtools/conda-envs/${{env.ENVFILE}}-examples.yaml - create-args: >- - python=${{ matrix.python-version }} + pixi-version: v0.70.0 + environments: ${{ matrix.environment }} + frozen: true - name: Make oe_license.txt file from GH org secret "OE_LICENSE" + if: contains(matrix.environment, 'openeye') env: OE_LICENSE_TEXT: ${{ secrets.OE_LICENSE }} run: echo "${OE_LICENSE_TEXT}" > ${OE_LICENSE} - - name: Optionally remove OpenFF NAGL - if: ${{ matrix.nagl == false }} - run: micromamba remove openff-nagl-base openff-nagl-models --force - - - name: Install package - run: python -m pip install . - - - name: Remove undesired toolkits - run: | - # If openmmforcefields is included in either environment file, - # remove RDKit and AmberTools brought in by it. Currently it's not included, - # so don't remove it. - if [ ! -z "${{ env.PACKAGES_TO_REMOVE }}" ]; then - for cpkg in ${{ env.PACKAGES_TO_REMOVE }}; do - if [[ $(micromamba list | grep $cpkg) ]]; then micromamba remove --force $cpkg --yes ; fi - done - fi - - - name: Check installed toolkits - run: | - for tk in ${{ env.TOOLKIT_CHECKS }}; do - python -c "from openff.toolkit.utils.toolkits import ${tk}_AVAILABLE; assert ${tk}_AVAILABLE, '${tk} unavailable'" - done - - - name: Check uninstalled toolkits + - name: Check OpenEye installed + if: contains(matrix.environment, 'openeye') run: | - if [ ! -z "${{ env.PACKAGES_TO_REMOVE }}" ]; then - for tk in ${{ env.PACKAGES_TO_REMOVE }}; do - TK=$(echo ${tk%-*} | tr 'a-z' 'A-Z') - python -c "from openff.toolkit.utils.toolkits import ${TK}_AVAILABLE; assert not ${TK}_AVAILABLE, '${TK} available'" - done - fi + pixi run -e examples-openeye python -c "from openff.toolkit.utils.toolkits import OPENEYE_AVAILABLE; assert OPENEYE_AVAILABLE, 'OpenEye unavailable'" - - name: Environment Information + - name: Check OpenEye NOT installed + if: ! contains(matrix.environment, 'openeye') run: | - micromamba info - micromamba list - pip list + pixi run -e examples-ambertools python -c "from openff.toolkit.utils.toolkits import OPENEYE_AVAILABLE; assert not OPENEYE_AVAILABLE, 'OpenEye available but shouldn\'t be'" - name: Run example scripts - run: | - if [[ ${{ matrix.rdkit }} == false ]]; then - PYTEST_ARGS+=" --ignore=examples/check_dataset_parameter_coverage" - PYTEST_ARGS+=" --ignore=examples/QCArchive_interface" - fi - pytest $PYTEST_ARGS openff/toolkit/_tests/test_examples.py + run: pixi run -e ${{ matrix.environment }} run_scripts - name: Run example notebooks - run: | - if [[ ${{ matrix.rdkit }} == false ]]; then - NB_ARGS+=" --ignore=examples/QCArchive_interface" - NB_ARGS+=" --ignore=examples/visualization" - NB_ARGS+=" --ignore=examples/check_dataset_parameter_coverage" - NB_ARGS+=" --ignore=examples/conformer_energies" - NB_ARGS+=" --ignore=examples/using_smirnoff_in_amber_or_gromacs" - NB_ARGS+=" --ignore=examples/using_smirnoff_with_amber_protein_forcefield" - NB_ARGS+=" --ignore=examples/SMIRNOFF_simulation" - NB_ARGS+=" --ignore=examples/toolkit_showcase" - fi - - # GROMACS builds are not stable on macOS + GHA - if [[ ${{ matrix.os }} == macos-latest ]]; then - NB_ARGS+=" --ignore=examples/using_smirnoff_in_amber_or_gromacs/" - fi - - python -m pytest $PYTEST_ARGS $NB_ARGS examples + run: pixi run -e ${{ matrix.environment }} run_notebooks diff --git a/devtools/conda-envs/openeye-examples.yaml b/devtools/conda-envs/openeye-examples.yaml deleted file mode 100644 index d43f0f69e..000000000 --- a/devtools/conda-envs/openeye-examples.yaml +++ /dev/null @@ -1,45 +0,0 @@ -name: openeye-examples -channels: - - openeye - - conda-forge -dependencies: - # Base depends - - python - - versioningit - - packaging - - numpy <2.3 - - networkx - - cachetools - # https://github.com/openforcefield/openff-toolkit/issues/2150 - - xmltodict <=1.0.2 - - python-constraint - - openmm >=7.6 - - openff-forcefields >=2023.11 - - openff-amber-ff-ports >=0.0.3 - - openff-units - - openff-utilities >=0.1.5 - - openff-interchange-base >=0.5 - # No idea why this is necessary, see https://github.com/openforcefield/openff-toolkit/pull/1821 - - nomkl - - openff-nagl-base >=0.4.0 - - openff-nagl-models >=0.3.0 - - typing_extensions - - nglview - # Toolkit-specific - - openeye-toolkits - # Test-only/optional/dev/typing/examples - - pytest =8 - - pytest-xdist - - pytest-rerunfailures - - pyyaml - - toml - - bson - - msgpack-python - - qcelemental - - qcportal >=0.50 - - qcengine - - mdtraj - - nbval - - pdbfixer - - openmmforcefields >=0.11.2 - - gromacs >=2023.3 diff --git a/devtools/conda-envs/rdkit-examples.yaml b/devtools/conda-envs/rdkit-examples.yaml deleted file mode 100644 index dbb60133e..000000000 --- a/devtools/conda-envs/rdkit-examples.yaml +++ /dev/null @@ -1,46 +0,0 @@ -name: rdkit-examples -channels: - - conda-forge -dependencies: - # Base depends - - python - - versioningit - - packaging - - numpy <2.3 - - networkx - - cachetools - # https://github.com/openforcefield/openff-toolkit/issues/2150 - - xmltodict <=1.0.2 - - python-constraint - - openmm >=7.6 - - openff-forcefields >=2023.11 - - openff-amber-ff-ports >=0.0.3 - - openff-units - - openff-utilities >=0.1.5 - - openff-interchange-base >=0.5 - # No idea why this is necessary, see https://github.com/openforcefield/openff-toolkit/pull/1821 - - nomkl - - openff-nagl-base >=0.4.0 - - openff-nagl-models >=0.3.0 - - typing_extensions - - nglview - # Toolkit-specific - - ambertools - # https://github.com/rdkit/rdkit/issues/7221 and https://github.com/rdkit/rdkit/issues/7583 - - rdkit =2024 - # Test-only/optional/dev/typing/examples - - pytest =8 - - pytest-xdist - - pytest-rerunfailures - - pyyaml - - toml - - bson - - msgpack-python - - qcelemental - - qcportal >=0.50 - - qcengine - - nbval - - mdtraj - - pdbfixer - - openmmforcefields >=0.11.2 - - gromacs >=2023.3 diff --git a/devtools/conda-envs/rdkit.yaml b/devtools/conda-envs/rdkit.yaml index 6f1d980ce..93bcb6e3a 100644 --- a/devtools/conda-envs/rdkit.yaml +++ b/devtools/conda-envs/rdkit.yaml @@ -21,8 +21,6 @@ dependencies: - openff-nagl-base >=0.4.0 - openff-nagl-models >=0.3.0 - typing_extensions - # Toolkit-specific - - ambertools >=22 # https://github.com/rdkit/rdkit/issues/7221 and https://github.com/rdkit/rdkit/issues/7583 - rdkit !=2024.03.6,!=2024.03.5 # Test-only/optional/dev/typing diff --git a/examples/SMIRNOFF_simulation/run_simulation.ipynb b/examples/SMIRNOFF_simulation/run_simulation.ipynb index 020688f3d..1d21748fd 100644 --- a/examples/SMIRNOFF_simulation/run_simulation.ipynb +++ b/examples/SMIRNOFF_simulation/run_simulation.ipynb @@ -114,7 +114,7 @@ ")\n", "\n", "# Load the OpenFF \"Sage\" force field.\n", - "forcefield = ForceField(\"openff-2.2.0.offxml\")\n", + "forcefield = ForceField(\"openff-2.3.0.offxml\")\n", "\n", "# Parametrize the topology and create an Interchange object.\n", "interchange = forcefield.create_interchange(topology)" diff --git a/examples/conformer_energies/conformer_energies.py b/examples/conformer_energies/conformer_energies.py index f1ce7c8ee..80e5b460e 100644 --- a/examples/conformer_energies/conformer_energies.py +++ b/examples/conformer_energies/conformer_energies.py @@ -41,8 +41,8 @@ def compute_conformer_energies_from_file(filename): + f" ({molecule.name})" ) - # Load the openff-2.2.1 force field appropriate for vacuum calculations (without constraints) - forcefield = ForceField("openff_unconstrained-2.2.1.offxml") + # Load the openff-2.3.0 force field appropriate for vacuum calculations (without constraints) + forcefield = ForceField("openff_unconstrained-2.3.0.offxml") # Create an Interchange object, which stores the result of parametrizing with this force field print(f"Parametrizing {molecule.name} (may take a moment to calculate charges)...") interchange = forcefield.create_interchange(molecule.to_topology()) diff --git a/examples/deprecated/check_dataset_parameter_coverage/check_parameter_coverage.ipynb b/examples/deprecated/check_dataset_parameter_coverage/check_parameter_coverage.ipynb index 6f99c26be..5c10937ae 100644 --- a/examples/deprecated/check_dataset_parameter_coverage/check_parameter_coverage.ipynb +++ b/examples/deprecated/check_dataset_parameter_coverage/check_parameter_coverage.ipynb @@ -651,7 +651,7 @@ "source": [ "start_time = time.time()\n", "\n", - "forcefield = ForceField(\"openff-2.0.0.offxml\")\n", + "forcefield = ForceField(\"openff-2.3.0.offxml\")\n", "\n", "results = {}\n", "\n", diff --git a/examples/deprecated/using_smirnoff_with_amber_protein_forcefield/toluene_in_T4_lysozyme.ipynb b/examples/deprecated/using_smirnoff_with_amber_protein_forcefield/toluene_in_T4_lysozyme.ipynb index 8d58605ef..ed2727104 100644 --- a/examples/deprecated/using_smirnoff_with_amber_protein_forcefield/toluene_in_T4_lysozyme.ipynb +++ b/examples/deprecated/using_smirnoff_with_amber_protein_forcefield/toluene_in_T4_lysozyme.ipynb @@ -76,7 +76,7 @@ " unique_molecules=[Molecule.from_smiles(\"Cc1ccccc1\")],\n", ")\n", "\n", - "sage = ForceField(\"openff-2.0.0.offxml\")\n", + "sage = ForceField(\"openff-2.3.0.offxml\")\n", "\n", "toluene = sage.create_interchange(toluene_topology)" ] diff --git a/examples/forcefield_modification/forcefield_modification.ipynb b/examples/forcefield_modification/forcefield_modification.ipynb index 80b65b830..8e59b8857 100644 --- a/examples/forcefield_modification/forcefield_modification.ipynb +++ b/examples/forcefield_modification/forcefield_modification.ipynb @@ -96,7 +96,7 @@ "ligand_smiles = \"CC(C)(C)c1c(O)c(O)c2c(c1O)[C@H]1OCCC[C@H]1[C@H](c1cc(O)c(O)c(F)c1)N2\"\n", "ligand = Molecule.from_smiles(ligand_smiles)\n", "ligand.generate_conformers(n_conformers=1)\n", - "force_field = ForceField(\"openff-2.2.0.offxml\")" + "force_field = ForceField(\"openff-2.3.0.offxml\")" ] }, { @@ -1862,7 +1862,7 @@ "metadata": {}, "outputs": [], "source": [ - "force_field = ForceField(\"openff-2.1.0.offxml\")\n", + "force_field = ForceField(\"openff-2.3.0.offxml\")\n", "cyclic_nitrogen_angle = force_field[\"Angles\"].parameters[cyclic_nitrogen_smirks]\n", "cyclic_nitrogen_angle.angle = 179 * unit.degree" ] diff --git a/examples/inspect_assigned_parameters/inspect_assigned_parameters.ipynb b/examples/inspect_assigned_parameters/inspect_assigned_parameters.ipynb index b947e0ea8..adcb62bfb 100644 --- a/examples/inspect_assigned_parameters/inspect_assigned_parameters.ipynb +++ b/examples/inspect_assigned_parameters/inspect_assigned_parameters.ipynb @@ -125,7 +125,7 @@ "topology = Topology.from_molecules([molecule])\n", "\n", "# Let's label using the Sage force field\n", - "forcefield = ForceField(\"openff-2.2.0.offxml\")\n", + "forcefield = ForceField(\"openff-2.3.0.offxml\")\n", "\n", "# Run the molecule labeling\n", "molecule_force_list = forcefield.label_molecules(topology)\n", @@ -475,7 +475,7 @@ "mols = [Molecule.from_smiles(smiles) for smiles in molecule_smiles]\n", "\n", "# Let's label using the original \"Sage\" force field\n", - "forcefield = ForceField(\"openff-2.1.0.offxml\")\n", + "forcefield = ForceField(\"openff-2.0.0.offxml\")\n", "\n", "# This utility function creates dictionaries describing parameter assignment,\n", "# grouped both by molecule and by parameter\n", diff --git a/examples/toolkit_showcase/toolkit_showcase.ipynb b/examples/toolkit_showcase/toolkit_showcase.ipynb index 7eef9b1a8..cfb1c17aa 100644 --- a/examples/toolkit_showcase/toolkit_showcase.ipynb +++ b/examples/toolkit_showcase/toolkit_showcase.ipynb @@ -520,7 +520,7 @@ "metadata": {}, "outputs": [], "source": [ - "sage_ff14sb = ForceField(\"openff-2.2.0.offxml\", \"ff14sb_off_impropers_0.0.4.offxml\")" + "sage_ff14sb = ForceField(\"openff-2.3.0.offxml\", \"ff14sb_off_impropers_0.0.4.offxml\")" ] }, { diff --git a/examples/using_smirnoff_in_amber_or_gromacs/export_with_interchange.ipynb b/examples/using_smirnoff_in_amber_or_gromacs/export_with_interchange.ipynb index ae5ca5995..1fa968d89 100644 --- a/examples/using_smirnoff_in_amber_or_gromacs/export_with_interchange.ipynb +++ b/examples/using_smirnoff_in_amber_or_gromacs/export_with_interchange.ipynb @@ -25,7 +25,15 @@ { "cell_type": "code", "execution_count": 1, - "metadata": {}, + "metadata": { + "execution": { + "iopub.execute_input": "2026-06-01T20:21:40.710132Z", + "iopub.status.busy": "2026-06-01T20:21:40.710077Z", + "iopub.status.idle": "2026-06-01T20:21:44.602807Z", + "shell.execute_reply": "2026-06-01T20:21:44.602472Z", + "shell.execute_reply.started": "2026-06-01T20:21:40.710125Z" + } + }, "outputs": [], "source": [ "from pprint import pprint\n", @@ -37,12 +45,20 @@ { "cell_type": "code", "execution_count": 2, - "metadata": {}, + "metadata": { + "execution": { + "iopub.execute_input": "2026-06-01T20:21:44.603281Z", + "iopub.status.busy": "2026-06-01T20:21:44.603112Z", + "iopub.status.idle": "2026-06-01T20:21:44.924050Z", + "shell.execute_reply": "2026-06-01T20:21:44.923457Z", + "shell.execute_reply.started": "2026-06-01T20:21:44.603273Z" + } + }, "outputs": [ { "data": { "application/vnd.jupyter.widget-view+json": { - "model_id": "b07109876e16434196fa290e741373d6", + "model_id": "1d73add312384889b611e22b109b2dda", "version_major": 2, "version_minor": 0 }, @@ -51,10 +67,18 @@ "metadata": {}, "output_type": "display_data" }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "/Users/mattthompson/software/openff-toolkit/.pixi/envs/examples-ambertools/lib/python3.12/site-packages/nglview/__init__.py:12: UserWarning: pkg_resources is deprecated as an API. See https://setuptools.pypa.io/en/latest/pkg_resources.html. The pkg_resources package is slated for removal as early as 2025-11-30. Refrain from using this package or pin to Setuptools<81.\n", + " import pkg_resources\n" + ] + }, { "data": { "application/vnd.jupyter.widget-view+json": { - "model_id": "96b0327def004eac87b3bb79d54527f1", + "model_id": "3f25bfcbc08c4fab9c7a23f60c9797ea", "version_major": 2, "version_minor": 0 }, @@ -93,12 +117,20 @@ { "cell_type": "code", "execution_count": 3, - "metadata": {}, + "metadata": { + "execution": { + "iopub.execute_input": "2026-06-01T20:21:44.924549Z", + "iopub.status.busy": "2026-06-01T20:21:44.924375Z", + "iopub.status.idle": "2026-06-01T20:21:45.035057Z", + "shell.execute_reply": "2026-06-01T20:21:45.034167Z", + "shell.execute_reply.started": "2026-06-01T20:21:44.924542Z" + } + }, "outputs": [ { "data": { "text/plain": [ - "" + "" ] }, "execution_count": 3, @@ -107,7 +139,7 @@ } ], "source": [ - "forcefield = ForceField(\"openff-2.2.0.offxml\")\n", + "forcefield = ForceField(\"openff-2.3.0.offxml\")\n", "forcefield" ] }, @@ -123,12 +155,20 @@ { "cell_type": "code", "execution_count": 4, - "metadata": {}, + "metadata": { + "execution": { + "iopub.execute_input": "2026-06-01T20:21:45.035327Z", + "iopub.status.busy": "2026-06-01T20:21:45.035259Z", + "iopub.status.idle": "2026-06-01T20:21:46.320094Z", + "shell.execute_reply": "2026-06-01T20:21:46.319736Z", + "shell.execute_reply.started": "2026-06-01T20:21:45.035319Z" + } + }, "outputs": [ { "data": { "text/plain": [ - " >" + " >" ] }, "execution_count": 4, @@ -155,7 +195,15 @@ { "cell_type": "code", "execution_count": 5, - "metadata": {}, + "metadata": { + "execution": { + "iopub.execute_input": "2026-06-01T20:21:46.320426Z", + "iopub.status.busy": "2026-06-01T20:21:46.320356Z", + "iopub.status.idle": "2026-06-01T20:21:46.342973Z", + "shell.execute_reply": "2026-06-01T20:21:46.342455Z", + "shell.execute_reply.started": "2026-06-01T20:21:46.320420Z" + } + }, "outputs": [ { "data": { @@ -185,21 +233,29 @@ { "cell_type": "code", "execution_count": 6, - "metadata": {}, + "metadata": { + "execution": { + "iopub.execute_input": "2026-06-01T20:21:46.343450Z", + "iopub.status.busy": "2026-06-01T20:21:46.343376Z", + "iopub.status.idle": "2026-06-01T20:21:46.508240Z", + "shell.execute_reply": "2026-06-01T20:21:46.507755Z", + "shell.execute_reply.started": "2026-06-01T20:21:46.343443Z" + } + }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ - "system.gro system.prmtop system_pointenergy.in\n", - "system.inpcrd system.top system_pointenergy.mdp\n" + "system_pointenergy.in system.gro system.prmtop\n", + "system_pointenergy.mdp system.inpcrd system.top\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ - "/Users/mattthompson/micromamba/envs/openff-toolkit-test/lib/python3.12/site-packages/openff/interchange/components/mdconfig.py:402: SwitchingFunctionNotImplementedWarning: A switching distance 8.0 angstrom was specified by the force field, but Amber does not implement a switching function. Using a hard cut-off instead. Non-bonded interactions will be affected.\n", + "/Users/mattthompson/software/openff-toolkit/.pixi/envs/examples-ambertools/lib/python3.12/site-packages/openff/interchange/components/mdconfig.py:432: SwitchingFunctionNotImplementedWarning: A switching distance 8.0 angstrom was specified by the force field, but Amber does not implement a switching function. Using a hard cut-off instead. Non-bonded interactions will be affected.\n", " warnings.warn(\n" ] } @@ -227,7 +283,15 @@ { "cell_type": "code", "execution_count": 7, - "metadata": {}, + "metadata": { + "execution": { + "iopub.execute_input": "2026-06-01T20:21:46.508763Z", + "iopub.status.busy": "2026-06-01T20:21:46.508667Z", + "iopub.status.idle": "2026-06-01T20:21:46.516816Z", + "shell.execute_reply": "2026-06-01T20:21:46.516352Z", + "shell.execute_reply.started": "2026-06-01T20:21:46.508752Z" + } + }, "outputs": [], "source": [ "from openff.interchange.drivers import get_amber_energies, get_openmm_energies" @@ -237,6 +301,13 @@ "cell_type": "code", "execution_count": 8, "metadata": { + "execution": { + "iopub.execute_input": "2026-06-01T20:21:46.517932Z", + "iopub.status.busy": "2026-06-01T20:21:46.517648Z", + "iopub.status.idle": "2026-06-01T20:21:46.530856Z", + "shell.execute_reply": "2026-06-01T20:21:46.530448Z", + "shell.execute_reply.started": "2026-06-01T20:21:46.517907Z" + }, "scrolled": true }, "outputs": [ @@ -244,10 +315,10 @@ "name": "stdout", "output_type": "stream", "text": [ - "{'Angle': ,\n", - " 'Bond': ,\n", - " 'Nonbonded': ,\n", - " 'Torsion': }\n" + "{'Angle': ,\n", + " 'Bond': ,\n", + " 'Nonbonded': ,\n", + " 'Torsion': }\n" ] } ], @@ -260,32 +331,40 @@ "cell_type": "code", "execution_count": 9, "metadata": { + "execution": { + "iopub.execute_input": "2026-06-01T20:21:46.531379Z", + "iopub.status.busy": "2026-06-01T20:21:46.531309Z", + "iopub.status.idle": "2026-06-01T20:21:49.440386Z", + "shell.execute_reply": "2026-06-01T20:21:49.438189Z", + "shell.execute_reply.started": "2026-06-01T20:21:46.531372Z" + }, "scrolled": true }, "outputs": [ { - "name": "stdout", + "name": "stderr", "output_type": "stream", "text": [ - "{'Angle': ,\n", - " 'Bond': ,\n", - " 'Electrostatics': ,\n", - " 'Torsion': ,\n", - " 'vdW': }\n" + "/Users/mattthompson/software/openff-toolkit/.pixi/envs/examples-ambertools/lib/python3.12/site-packages/openff/interchange/components/mdconfig.py:432: SwitchingFunctionNotImplementedWarning: A switching distance 8.0 angstrom was specified by the force field, but Amber does not implement a switching function. Using a hard cut-off instead. Non-bonded interactions will be affected.\n", + " warnings.warn(\n" ] }, { - "name": "stderr", + "name": "stdout", "output_type": "stream", "text": [ - "/Users/mattthompson/micromamba/envs/openff-toolkit-test/lib/python3.12/site-packages/openff/interchange/components/mdconfig.py:402: SwitchingFunctionNotImplementedWarning: A switching distance 8.0 angstrom was specified by the force field, but Amber does not implement a switching function. Using a hard cut-off instead. Non-bonded interactions will be affected.\n", - " warnings.warn(\n" + "{'Angle': ,\n", + " 'Bond': ,\n", + " 'Electrostatics': ,\n", + " 'Torsion': ,\n", + " 'vdW': }\n" ] } ], "source": [ - "amber_energies = get_amber_energies(interchange)\n", - "pprint(amber_energies.energies)" + "if which(\"sander\"):\n", + " amber_energies = get_amber_energies(interchange)\n", + " pprint(amber_energies.energies)" ] }, { @@ -302,7 +381,15 @@ { "cell_type": "code", "execution_count": 10, - "metadata": {}, + "metadata": { + "execution": { + "iopub.execute_input": "2026-06-01T20:21:49.442651Z", + "iopub.status.busy": "2026-06-01T20:21:49.442431Z", + "iopub.status.idle": "2026-06-01T20:21:49.446649Z", + "shell.execute_reply": "2026-06-01T20:21:49.445266Z", + "shell.execute_reply.started": "2026-06-01T20:21:49.442633Z" + } + }, "outputs": [], "source": [ "from openff.interchange.drivers import get_gromacs_energies, get_lammps_energies" @@ -311,7 +398,15 @@ { "cell_type": "code", "execution_count": 11, - "metadata": {}, + "metadata": { + "execution": { + "iopub.execute_input": "2026-06-01T20:21:49.447860Z", + "iopub.status.busy": "2026-06-01T20:21:49.447662Z", + "iopub.status.idle": "2026-06-01T20:21:49.453045Z", + "shell.execute_reply": "2026-06-01T20:21:49.452072Z", + "shell.execute_reply.started": "2026-06-01T20:21:49.447845Z" + } + }, "outputs": [], "source": [ "if which(\"lmp_serial\"):\n", @@ -321,18 +416,26 @@ { "cell_type": "code", "execution_count": 12, - "metadata": {}, + "metadata": { + "execution": { + "iopub.execute_input": "2026-06-01T20:21:49.453896Z", + "iopub.status.busy": "2026-06-01T20:21:49.453782Z", + "iopub.status.idle": "2026-06-01T20:21:49.872331Z", + "shell.execute_reply": "2026-06-01T20:21:49.871420Z", + "shell.execute_reply.started": "2026-06-01T20:21:49.453887Z" + } + }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ - "{'Angle': ,\n", - " 'Bond': ,\n", - " 'Electrostatics': ,\n", + "{'Angle': ,\n", + " 'Bond': ,\n", + " 'Electrostatics': ,\n", " 'RBTorsion': ,\n", - " 'Torsion': ,\n", - " 'vdW': }\n" + " 'Torsion': ,\n", + " 'vdW': }\n" ] } ], @@ -351,13 +454,23 @@ { "cell_type": "code", "execution_count": 13, - "metadata": {}, + "metadata": { + "execution": { + "iopub.execute_input": "2026-06-01T20:21:49.873441Z", + "iopub.status.busy": "2026-06-01T20:21:49.873143Z", + "iopub.status.idle": "2026-06-01T20:21:53.153215Z", + "shell.execute_reply": "2026-06-01T20:21:53.152803Z", + "shell.execute_reply.started": "2026-06-01T20:21:49.873410Z" + } + }, "outputs": [ { "name": "stderr", "output_type": "stream", "text": [ - "/Users/mattthompson/micromamba/envs/openff-toolkit-test/lib/python3.12/site-packages/openff/interchange/components/mdconfig.py:402: SwitchingFunctionNotImplementedWarning: A switching distance 8.0 angstrom was specified by the force field, but Amber does not implement a switching function. Using a hard cut-off instead. Non-bonded interactions will be affected.\n", + "/Users/mattthompson/software/openff-toolkit/.pixi/envs/examples-ambertools/lib/python3.12/site-packages/openff/interchange/components/mdconfig.py:432: SwitchingFunctionNotImplementedWarning: A switching distance 8.0 angstrom was specified by the force field, but Amber does not implement a switching function. Using a hard cut-off instead. Non-bonded interactions will be affected.\n", + " warnings.warn(\n", + "/Users/mattthompson/software/openff-toolkit/.pixi/envs/examples-ambertools/lib/python3.12/site-packages/openff/interchange/components/mdconfig.py:297: SwitchingFunctionNotImplementedWarning: A switching distance 8.0 angstrom was specified by the force field, but LAMMPS may not implement a switching function as specified by SMIRNOFF. Using a hard cut-off instead. Non-bonded interactions will be affected.\n", " warnings.warn(\n" ] }, @@ -385,48 +498,58 @@ " Bond\n", " Angle\n", " Torsion\n", - " Electrostatics\n", " vdW\n", + " Electrostatics\n", " RBTorsion\n", " \n", " \n", " \n", " \n", " OpenMM\n", - " 0.728703\n", - " 8.660864\n", - " 24.825477\n", - " -15.215646\n", - " 9.658657\n", + " 0.172642\n", + " 2.738725\n", + " 17.694555\n", + " 11.286877\n", + " -15.070121\n", " NaN\n", " \n", " \n", " Amber\n", - " 0.728853\n", - " 8.660880\n", - " 24.825346\n", - " -15.216371\n", - " 9.666714\n", + " 0.172799\n", + " 2.738846\n", + " 17.694554\n", + " 11.295126\n", + " -15.071186\n", " NaN\n", " \n", " \n", " GROMACS\n", - " 0.728676\n", - " 8.660892\n", - " 24.825478\n", - " -15.223204\n", - " 9.667051\n", + " 0.172641\n", + " 2.738762\n", + " 17.694551\n", + " 11.296365\n", + " -15.077801\n", " 0.0\n", " \n", + " \n", + " LAMMPS\n", + " 0.172642\n", + " 2.738725\n", + " 17.694555\n", + " 11.258579\n", + " -15.157039\n", + " NaN\n", + " \n", " \n", "\n", "" ], "text/plain": [ - " Bond Angle Torsion Electrostatics vdW RBTorsion\n", - "OpenMM 0.728703 8.660864 24.825477 -15.215646 9.658657 NaN\n", - "Amber 0.728853 8.660880 24.825346 -15.216371 9.666714 NaN\n", - "GROMACS 0.728676 8.660892 24.825478 -15.223204 9.667051 0.0" + " Bond Angle Torsion vdW Electrostatics RBTorsion\n", + "OpenMM 0.172642 2.738725 17.694555 11.286877 -15.070121 NaN\n", + "Amber 0.172799 2.738846 17.694554 11.295126 -15.071186 NaN\n", + "GROMACS 0.172641 2.738762 17.694551 11.296365 -15.077801 0.0\n", + "LAMMPS 0.172642 2.738725 17.694555 11.258579 -15.157039 NaN" ] }, "execution_count": 13, @@ -458,7 +581,7 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", - "version": "3.12.8" + "version": "3.12.13" }, "widgets": { "application/vnd.jupyter.widget-state+json": { diff --git a/examples/using_smirnoff_with_amber_protein_forcefield/BRD4_inhibitor_benchmark.ipynb b/examples/using_smirnoff_with_amber_protein_forcefield/BRD4_inhibitor_benchmark.ipynb index 4b7df39c6..b52e9eaed 100644 --- a/examples/using_smirnoff_with_amber_protein_forcefield/BRD4_inhibitor_benchmark.ipynb +++ b/examples/using_smirnoff_with_amber_protein_forcefield/BRD4_inhibitor_benchmark.ipynb @@ -80,7 +80,7 @@ "source": [ "ligand_molecule = Molecule.from_file(\"ligand.sdf\")\n", "\n", - "sage = ForceField(\"openff-2.2.0.offxml\")\n", + "sage = ForceField(\"openff-2.3.0.offxml\")\n", "\n", "ligand_system = sage.create_interchange(topology=ligand_molecule.to_topology())\n", "\n", diff --git a/examples/virtual_sites/vsite_showcase.ipynb b/examples/virtual_sites/vsite_showcase.ipynb index bb7b63cea..5df309efa 100644 --- a/examples/virtual_sites/vsite_showcase.ipynb +++ b/examples/virtual_sites/vsite_showcase.ipynb @@ -184,7 +184,7 @@ "\"\"\"\n", "\n", "# Load Sage and append our virtual sites\n", - "force_field = ForceField(\"openff-2.2.0.offxml\", vsite_offxml)" + "force_field = ForceField(\"openff-2.3.0.offxml\", vsite_offxml)" ] }, { diff --git a/pixi.lock b/pixi.lock new file mode 100644 index 000000000..e2f41adc5 --- /dev/null +++ b/pixi.lock @@ -0,0 +1,11354 @@ +version: 7 +platforms: +- name: linux-64 +- name: osx-arm64 +environments: + default: + channels: + - url: https://conda.anaconda.org/conda-forge/ + packages: + linux-64: + - conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-7_kmp_llvm.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/brotli-1.2.0-hed03a55_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/brotli-bin-1.2.0-hb03c661_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/bzip2-1.0.8-hda65f42_9.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cairo-1.18.4-he90730b_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/contourpy-1.3.3-py313hc8edb43_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-nvrtc-13.3.33-hecca717_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cyrus-sasl-2.1.28-hac629b4_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/eigen-abi-5.0.1.80-hf414acd_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/fontconfig-2.18.0-h27c8c51_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/fonttools-4.63.0-py313h3dea7bd_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/freetype-2.14.3-ha770c72_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/gmp-6.3.0-hac33072_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/gmpy2-2.3.0-py313h86d8783_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/greenlet-3.5.1-py313h5d5ffb9_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/icu-78.3-h33c6efd_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/keyutils-1.6.3-hb9d3cd8_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/kiwisolver-1.5.0-py313hc8edb43_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/krb5-1.22.2-ha1258a1_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/lcms2-2.19.1-h0c24ade_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/ld_impl_linux-64-2.45.1-default_hbd61a6d_102.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/lerc-4.1.0-hdb68285_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libabseil-20250512.1-cxx17_hba17884_0.conda + - 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