From dc5af27cd487ce5056d7be0a57535d4308577147 Mon Sep 17 00:00:00 2001 From: Finlay Clark Date: Tue, 25 Nov 2025 15:50:26 +0000 Subject: [PATCH 01/34] Fix tests failing due to changes in dependencies * Handle changes in scipy.logsumexp behaviour * Add CMMMotion remover when creating system from xml to match change in behaviour in Interchange --- smee/tests/convertors/openmm/test_ff.py | 4 ++-- smee/tests/test_utils.py | 5 +++++ 2 files changed, 7 insertions(+), 2 deletions(-) diff --git a/smee/tests/convertors/openmm/test_ff.py b/smee/tests/convertors/openmm/test_ff.py index fe177bf..653754f 100644 --- a/smee/tests/convertors/openmm/test_ff.py +++ b/smee/tests/convertors/openmm/test_ff.py @@ -57,7 +57,7 @@ def test_convert_to_openmm_ffxml(tmp_cwd, with_constraints, smiles): switchDistance=8.0 * openmm.unit.angstrom, constraints=openmm.app.HBonds if with_constraints else None, rigidWater=True, - removeCMMotion=False, + removeCMMotion=True, ) system_from_off = off_ff.create_openmm_system(off_top) @@ -114,7 +114,7 @@ def test_convert_to_openmm_ffxml_v_sites(tmp_cwd): switchDistance=8.0 * openmm.unit.angstrom, constraints=openmm.app.HBonds, rigidWater=True, - removeCMMotion=False, + removeCMMotion=True, ) system_from_off = off_ff.create_openmm_system(off_top) diff --git a/smee/tests/test_utils.py b/smee/tests/test_utils.py index 23a22d4..fca8027 100644 --- a/smee/tests/test_utils.py +++ b/smee/tests/test_utils.py @@ -245,6 +245,11 @@ def test_logsumexp(a, b, dim, keepdim): logsumexp(a.numpy(), dim, b if b is None else b.numpy(), keepdim) ) + # scipy.logsumexp returns shape (1,) for 0-d inputs with keepdim=True + # but we expect shape () for 0-d inputs regardless of keepdim + if a.ndim == 0 and expected.ndim == 1: + expected = expected.squeeze() + assert actual.shape == expected.shape assert torch.allclose(actual.double(), expected.double()) From 3aa6b782f550a9c3ae01b61872ffec7daffa8532 Mon Sep 17 00:00:00 2001 From: Finlay Clark Date: Fri, 9 Jan 2026 16:47:15 +0000 Subject: [PATCH 02/34] Trigger CI From 2f1ad3b6411469cb7486214b06d1bf99e39ee23a Mon Sep 17 00:00:00 2001 From: Finlay Clark Date: Mon, 12 Jan 2026 10:51:06 +0000 Subject: [PATCH 03/34] Ignore CMMotionRemover when comparing number of forces --- smee/tests/convertors/openmm/test_ff.py | 16 +++++++++++++++- 1 file changed, 15 insertions(+), 1 deletion(-) diff --git a/smee/tests/convertors/openmm/test_ff.py b/smee/tests/convertors/openmm/test_ff.py index 653754f..ac5dccd 100644 --- a/smee/tests/convertors/openmm/test_ff.py +++ b/smee/tests/convertors/openmm/test_ff.py @@ -62,7 +62,21 @@ def test_convert_to_openmm_ffxml(tmp_cwd, with_constraints, smiles): system_from_off = off_ff.create_openmm_system(off_top) assert system_from_xml.getNumParticles() == system_from_off.getNumParticles() - assert system_from_xml.getNumForces() == system_from_off.getNumForces() + + # Compare number of forces, excluding CMMotionRemover, as the default + # behavior of OpenFF Interchange changed in 0.4.1 to include it + # (https://github.com/openforcefield/openff-interchange/pull/1133) + forces_xml = [ + f + for f in system_from_xml.getForces() + if not isinstance(f, openmm.CMMotionRemover) + ] + forces_off = [ + f + for f in system_from_off.getForces() + if not isinstance(f, openmm.CMMotionRemover) + ] + assert len(forces_xml) == len(forces_off) assert system_from_xml.getNumConstraints() == system_from_off.getNumConstraints() From 37804fdef654fe683486d4763d928c14d1b0bbe2 Mon Sep 17 00:00:00 2001 From: Finlay Clark Date: Mon, 12 Jan 2026 11:28:16 +0000 Subject: [PATCH 04/34] Switch to pixi --- .github/workflows/ci.yaml | 30 +- .github/workflows/docs.yaml | 12 +- .pre-commit-config.yaml | 12 +- Makefile | 23 +- README.md | 20 +- devtools/envs/base.yaml | 71 - docs/development.md | 47 +- pixi.lock | 15708 ++++++++++++++++++++++++++++ pyproject.toml | 79 + smee/converters/openmm/_ff.py | 8 +- smee/tests/potentials/conftest.py | 6 +- smee/tests/utils.py | 6 +- 12 files changed, 15891 insertions(+), 131 deletions(-) delete mode 100644 devtools/envs/base.yaml create mode 100644 pixi.lock diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml index f07922c..2607ff9 100644 --- a/.github/workflows/ci.yaml +++ b/.github/workflows/ci.yaml @@ -12,26 +12,26 @@ jobs: test: runs-on: ubuntu-latest - container: condaforge/mambaforge:latest steps: - uses: actions/checkout@v3.3.0 - - name: Setup Conda Environment + - name: Setup pixi + uses: prefix-dev/setup-pixi@v0.8.1 + with: + pixi-version: v0.37.0 + cache: true + + - name: Run tests with pydantic >=2 + run: | + pixi run lint + pixi run test + pixi run test-examples + pixi run docs + + - name: Run tests with pydantic <2) run: | - apt update && apt install -y git make - - make env - make lint - make test - make test-examples - make docs - - # TODO: Remove this once pydantic 1.0 support is dropped - # We remove absolv as femto needs pydantic >=2 - mamba remove --name smee --yes "absolv" - mamba install --name smee --yes "pydantic <2" - make test + pixi run --environment pydantic-1 test - name: CodeCov uses: codecov/codecov-action@v4.1.1 diff --git a/.github/workflows/docs.yaml b/.github/workflows/docs.yaml index ec3cf9d..1999776 100644 --- a/.github/workflows/docs.yaml +++ b/.github/workflows/docs.yaml @@ -9,16 +9,17 @@ jobs: deploy-docs: runs-on: ubuntu-latest - container: condaforge/mambaforge:latest steps: - - name: Prepare container - run: | - apt update && apt install -y git make - - name: Checkout uses: actions/checkout@v3.3.0 + - name: Setup pixi + uses: prefix-dev/setup-pixi@v0.8.1 + with: + pixi-version: v0.37.0 + cache: true + - name: Determine Version shell: bash run: | @@ -42,5 +43,4 @@ jobs: git fetch --all --prune git pull origin gh-pages --allow-unrelated-histories - make env make docs-deploy VERSION="$VERSION" diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index ac7c335..b5b4199 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -7,9 +7,15 @@ repos: - repo: local hooks: - - id: ruff - name: Autoformat python code + - id: ruff-check + name: Lint python code with ruff language: system - entry: ruff + entry: pixi run ruff args: [check] files: \.py$ + - id: ruff-format + name: Format python code with ruff + language: system + entry: pixi run ruff + args: [format] + files: \.py$ diff --git a/Makefile b/Makefile index b609466..c597a0f 100644 --- a/Makefile +++ b/Makefile @@ -1,5 +1,4 @@ PACKAGE_NAME := smee -CONDA_ENV_RUN := conda run --no-capture-output --name $(PACKAGE_NAME) EXAMPLES_SKIP := examples/md-simulations.ipynb EXAMPLES := $(filter-out $(EXAMPLES_SKIP), $(wildcard examples/*.ipynb)) @@ -7,32 +6,26 @@ EXAMPLES := $(filter-out $(EXAMPLES_SKIP), $(wildcard examples/*.ipynb)) .PHONY: env lint format test test-examples docs docs-deploy env: - mamba create --name $(PACKAGE_NAME) - mamba env update --name $(PACKAGE_NAME) --file devtools/envs/base.yaml - $(CONDA_ENV_RUN) pip install --no-deps -e . - $(CONDA_ENV_RUN) pre-commit install || true + pixi install + pixi run pre-commit install || true lint: - $(CONDA_ENV_RUN) ruff check $(PACKAGE_NAME) - $(CONDA_ENV_RUN) ruff check examples + pixi run lint format: - $(CONDA_ENV_RUN) ruff format $(PACKAGE_NAME) - $(CONDA_ENV_RUN) ruff check --fix --select I $(PACKAGE_NAME) - $(CONDA_ENV_RUN) ruff format examples - $(CONDA_ENV_RUN) ruff check --fix --select I examples + pixi run format test: - $(CONDA_ENV_RUN) pytest -v --cov=$(PACKAGE_NAME) --cov-append --cov-report=xml --color=yes $(PACKAGE_NAME)/tests/ + pixi run test test-examples: - $(CONDA_ENV_RUN) jupyter nbconvert --to notebook --execute $(EXAMPLES) + pixi run test-examples docs: - $(CONDA_ENV_RUN) mkdocs build + pixi run docs docs-deploy: ifndef VERSION $(error VERSION is not set) endif - $(CONDA_ENV_RUN) mike deploy --push --update-aliases $(VERSION) + pixi run mike deploy --push --update-aliases $(VERSION) diff --git a/README.md b/README.md index 34a86d2..938fe5b 100644 --- a/README.md +++ b/README.md @@ -16,12 +16,12 @@ --- -The `smee` framework aims to offer a simple API for differentiably evaluating the energy of [SMIRNOFF](https://openforcefield.github.io/standards/standards/smirnoff/) +The `smee` framework aims to offer a simple API for differentiably evaluating the energy of [SMIRNOFF](https://openforcefield.github.io/standards/standards/smirnoff/) force fields applied to molecules using `pytorch`. -The package currently supports evaluating the energy of force fields that contain: +The package currently supports evaluating the energy of force fields that contain: -* `Bonds`, `Angles`, `ProperTorsions` and `ImproperTorsions` +* `Bonds`, `Angles`, `ProperTorsions` and `ImproperTorsions` * `vdW`, `Electrostatics`, `ToolkitAM1BCC`, `LibraryCharges` * `VirtualSites` @@ -33,7 +33,13 @@ It further supports a number of functional forms included in `smirnoff-plugins`, ## Installation -This package can be installed using `conda` (or `mamba`, a faster version of `conda`): +This package can be installed using `pixi`: + +```shell +pixi add smee +``` + +or using `conda` / `mamba`: ```shell mamba install -c conda-forge smee @@ -41,6 +47,12 @@ mamba install -c conda-forge smee The example notebooks further require you install `jupyter`, `nglview`, and `smirnoff-plugins`: +```shell +pixi add jupyter nglview "smirnoff-plugins >=0.0.4" +``` + +or with conda/mamba: + ```shell mamba install -c conda-forge jupyter nglview "smirnoff-plugins >=0.0.4" ``` diff --git a/devtools/envs/base.yaml b/devtools/envs/base.yaml deleted file mode 100644 index 9f57540..0000000 --- a/devtools/envs/base.yaml +++ /dev/null @@ -1,71 +0,0 @@ -name: smee - -channels: - - conda-forge - -dependencies: - - - python >=3.10 - - pip - - # Core packages - - openff-units - - openff-toolkit-base >=0.9.2 - - openff-interchange-base >=0.3.17 - - - pytorch - - nnpops - - - pydantic - - pydantic-units - - - networkx - - # Optional packages - - ### MM simulations - - openmm - - python-symengine - - rdkit - - packmol - - numpy - - msgpack-python - - # FE simulations - - mdtraj - - absolv >=1.0.1 - - # Examples - - jupyter - - nbconvert - - nglview - - smirnoff-plugins >=0.0.4 - - # Dev / Testing - - ambertools - - scipy # test logsumexp implementation - - smirnoff-plugins - - - setuptools_scm >=8 - - - pre-commit - - ruff - - nbqa - - - pytest - - pytest-cov - - pytest-mock - - - codecov - - # Docs - - mkdocs - - mkdocs-material - - mkdocs-gen-files - - mkdocs-literate-nav - - mkdocs-jupyter - - mkdocstrings - - mkdocstrings-python >=1.10.8 - - griffe-pydantic - - black - - mike diff --git a/docs/development.md b/docs/development.md index c89ad21..8e33273 100644 --- a/docs/development.md +++ b/docs/development.md @@ -1,28 +1,61 @@ # Development -To create a development environment, you must have [`mamba` installed](https://mamba.readthedocs.io/en/latest/installation/mamba-installation.html). +To create a development environment, you must have [`pixi` installed](https://pixi.sh/latest/#installation). -A development conda environment can be created and activated with: +A development environment can be created with: ```shell -make env -conda activate smee +pixi install +pixi run pre-commit install ``` +This will install all dependencies and set up pre-commit hooks. The pixi environment is automatically activated when you run commands through `pixi run`. + To format the codebase: ```shell -make format +pixi run format ``` To run the unit tests: ```shell -make test +pixi run test +``` + +To check code style: + +```shell +pixi run lint +``` + +To run the example notebooks: + +```shell +pixi run test-examples +``` + +To build the documentation: + +```shell +pixi run docs ``` To serve the documentation locally: ```shell -mkdocs serve +pixi run docs-serve +``` + +## Multiple Environments + +The project includes two environments to test compatibility with different pydantic versions: + +- **default**: Uses pydantic >=2 (includes all features) +- **pydantic-1**: Uses pydantic <2 (excludes `absolv` which requires pydantic >=2 due to use of `femto`) + +To run tests in the pydantic-1 environment: + +```shell +pixi run --environment pydantic-1 test ``` diff --git a/pixi.lock b/pixi.lock new file mode 100644 index 0000000..21972cd --- /dev/null +++ b/pixi.lock @@ -0,0 +1,15708 @@ +version: 6 +environments: + default: + channels: + - 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**{f"wo{i+1}": str(weight_origin[i].item()) for i in range(3)}, - **{f"wx{i+1}": str(weight_x[i].item()) for i in range(3)}, - **{f"wy{i+1}": str(weight_y[i].item()) for i in range(3)}, - **{f"p{i+1}": str(local_frame_coords[0, i].item()) for i in range(3)}, + **{f"wo{i + 1}": str(weight_origin[i].item()) for i in range(3)}, + **{f"wx{i + 1}": str(weight_x[i].item()) for i in range(3)}, + **{f"wy{i + 1}": str(weight_y[i].item()) for i in range(3)}, + **{f"p{i + 1}": str(local_frame_coords[0, i].item()) for i in range(3)}, ) return residues_xml diff --git a/smee/tests/potentials/conftest.py b/smee/tests/potentials/conftest.py index c848403..b933fdf 100644 --- a/smee/tests/potentials/conftest.py +++ b/smee/tests/potentials/conftest.py @@ -9,9 +9,9 @@ @pytest.fixture(scope="module") -def _etoh_water_system() -> ( - tuple[smee.TensorSystem, smee.TensorForceField, torch.Tensor, torch.Tensor] -): +def _etoh_water_system() -> tuple[ + smee.TensorSystem, smee.TensorForceField, torch.Tensor, torch.Tensor +]: system, force_field = smee.tests.utils.system_from_smiles(["CCO", "O"], [67, 123]) coords, box_vectors = smee.mm.generate_system_coords(system, None) diff --git a/smee/tests/utils.py b/smee/tests/utils.py index a725bda..9579c75 100644 --- a/smee/tests/utils.py +++ b/smee/tests/utils.py @@ -116,9 +116,9 @@ def _parameter_key_to_idx(potential: smee.TensorPotential, key: str): return next(iter(i for i, k in enumerate(potential.parameter_keys) if k.id == key)) -def system_with_exceptions() -> ( - tuple[smee.TensorSystem, smee.TensorPotential, dict[str, LJParam]] -): +def system_with_exceptions() -> tuple[ + smee.TensorSystem, smee.TensorPotential, dict[str, LJParam] +]: ff = openff.toolkit.ForceField() kcal = openff.units.unit.kilocalorie / openff.units.unit.mole From dde1ddb2a02015738cd45e04013a4787a4ff087e Mon Sep 17 00:00:00 2001 From: Finlay Clark Date: Mon, 12 Jan 2026 11:42:03 +0000 Subject: [PATCH 05/34] Update setup-pixi GHA runner --- .github/workflows/ci.yaml | 10 +++++++--- .github/workflows/docs.yaml | 4 ++-- 2 files changed, 9 insertions(+), 5 deletions(-) diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml index 2607ff9..e647d36 100644 --- a/.github/workflows/ci.yaml +++ b/.github/workflows/ci.yaml @@ -17,10 +17,14 @@ jobs: - uses: actions/checkout@v3.3.0 - name: Setup pixi - uses: prefix-dev/setup-pixi@v0.8.1 + - uses: prefix-dev/setup-pixi@v0.9.3 with: - pixi-version: v0.37.0 - cache: true + pixi-version: v0.62.2 + + cache: true + auth-host: prefix.dev + auth-token: ${{ secrets.PREFIX_DEV_TOKEN }} + - name: Run tests with pydantic >=2 run: | diff --git a/.github/workflows/docs.yaml b/.github/workflows/docs.yaml index 1999776..b313815 100644 --- a/.github/workflows/docs.yaml +++ b/.github/workflows/docs.yaml @@ -15,9 +15,9 @@ jobs: uses: actions/checkout@v3.3.0 - name: Setup pixi - uses: prefix-dev/setup-pixi@v0.8.1 + uses: prefix-dev/setup-pixi@v0.9.3 with: - pixi-version: v0.37.0 + pixi-version: v0.62.2 cache: true - name: Determine Version From 4d049446255f944f4b3b9aabc44eac0afcb908ed Mon Sep 17 00:00:00 2001 From: Finlay Clark Date: Mon, 12 Jan 2026 11:52:14 +0000 Subject: [PATCH 06/34] Fix pixi set-up in CI --- .github/workflows/ci.yaml | 6 ++++-- .github/workflows/docs.yaml | 4 ++-- 2 files changed, 6 insertions(+), 4 deletions(-) diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml index e647d36..bb4c49d 100644 --- a/.github/workflows/ci.yaml +++ b/.github/workflows/ci.yaml @@ -14,12 +14,14 @@ jobs: runs-on: ubuntu-latest steps: - - uses: actions/checkout@v3.3.0 + - name: Checkout + uses: actions/checkout@v4 - name: Setup pixi - - uses: prefix-dev/setup-pixi@v0.9.3 + uses: prefix-dev/setup-pixi@v0.9.3 with: pixi-version: v0.62.2 + cache: true cache: true auth-host: prefix.dev diff --git a/.github/workflows/docs.yaml b/.github/workflows/docs.yaml index b313815..0260103 100644 --- a/.github/workflows/docs.yaml +++ b/.github/workflows/docs.yaml @@ -12,7 +12,7 @@ jobs: steps: - name: Checkout - uses: actions/checkout@v3.3.0 + uses: actions/checkout@v4 - name: Setup pixi uses: prefix-dev/setup-pixi@v0.9.3 @@ -43,4 +43,4 @@ jobs: git fetch --all --prune git pull origin gh-pages --allow-unrelated-histories - make docs-deploy VERSION="$VERSION" + pixi run mike deploy --push --update-aliases $VERSION From bafb0f6ffe31180f5fcbb515760a5964972941cc Mon Sep 17 00:00:00 2001 From: Finlay Clark Date: Mon, 12 Jan 2026 11:53:41 +0000 Subject: [PATCH 07/34] Fix pixi set-up in CI (again) --- .github/workflows/ci.yaml | 5 ----- 1 file changed, 5 deletions(-) diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml index bb4c49d..20aa27e 100644 --- a/.github/workflows/ci.yaml +++ b/.github/workflows/ci.yaml @@ -23,11 +23,6 @@ jobs: pixi-version: v0.62.2 cache: true - cache: true - auth-host: prefix.dev - auth-token: ${{ secrets.PREFIX_DEV_TOKEN }} - - - name: Run tests with pydantic >=2 run: | pixi run lint From c2830490540edacb81555061041120e384012ad2 Mon Sep 17 00:00:00 2001 From: Finlay Clark Date: Mon, 12 Jan 2026 12:14:15 +0000 Subject: [PATCH 08/34] Switch to pixi with docker --- .devcontainer/Dockerfile | 7 +++---- .devcontainer/devcontainer.json | 4 ++-- pixi.lock | 4 ++-- pyproject.toml | 2 +- 4 files changed, 8 insertions(+), 9 deletions(-) diff --git a/.devcontainer/Dockerfile b/.devcontainer/Dockerfile index 06a579b..42ad65c 100644 --- a/.devcontainer/Dockerfile +++ b/.devcontainer/Dockerfile @@ -1,5 +1,4 @@ -FROM --platform=linux/x86_64 condaforge/mambaforge:latest +FROM --platform=linux/x86_64 ghcr.io/prefix-dev/pixi:latest -RUN apt update \ - && apt install -y git make build-essentials \ - && rm -rf /var/lib/apt/lists/* +# Install git (required by setuptools_scm) +RUN apt-get update && apt-get install -y git && rm -rf /var/lib/apt/lists/* diff --git a/.devcontainer/devcontainer.json b/.devcontainer/devcontainer.json index 863c899..14fd134 100644 --- a/.devcontainer/devcontainer.json +++ b/.devcontainer/devcontainer.json @@ -1,4 +1,4 @@ { "build": { "dockerfile": "Dockerfile" }, - "postCreateCommand": "make env" -} \ No newline at end of file + "postCreateCommand": "pixi install && pixi run pre-commit install" +} diff --git a/pixi.lock b/pixi.lock index 21972cd..7a92dee 100644 --- a/pixi.lock +++ b/pixi.lock @@ -14160,8 +14160,8 @@ packages: timestamp: 1756274982526 - pypi: ./ name: smee - version: 0.1.dev107+gaca69b9da.d20260112 - sha256: f120e5ee932e3c92b32cb308332ee24a163d1c2fcfa088149e8e44acfd1b72a6 + version: 0.1.dev111+gbafb0f6ff.d20260112 + sha256: c98052e467d23e856205fc4cc8ce02c68598e684ada9237875dfdbcbd9b504bd requires_python: '>=3.10' editable: true - conda: https://conda.anaconda.org/conda-forge/noarch/smirnoff-plugins-2024.07.0-pyhd8ed1ab_1.conda diff --git a/pyproject.toml b/pyproject.toml index ab09016..178c9ca 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -46,7 +46,7 @@ markers = [ ] addopts = "-m 'not fe'" -[tool.pixi.project] +[tool.pixi.workspace] channels = ["conda-forge"] platforms = ["linux-64", "osx-64", "osx-arm64"] From 5121a8193508d5dc91f03ec31edafa3c5960ef66 Mon Sep 17 00:00:00 2001 From: Finlay Clark Date: Thu, 22 Jan 2026 16:49:49 +0000 Subject: [PATCH 09/34] Add explicit CUDA 12 env --- .github/workflows/ci.yaml | 10 +- .github/workflows/docs.yaml | 2 +- pixi.lock | 3949 +++++++++++++++++++++++++++++++++-- pyproject.toml | 9 +- 4 files changed, 3738 insertions(+), 232 deletions(-) diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml index 20aa27e..20fe81f 100644 --- a/.github/workflows/ci.yaml +++ b/.github/workflows/ci.yaml @@ -25,14 +25,14 @@ jobs: - name: Run tests with pydantic >=2 run: | - pixi run lint - pixi run test - pixi run test-examples - pixi run docs + pixi run --environment cpu lint + pixi run --environment cpu test + pixi run --environment cpu test-examples + pixi run --environment cpu docs - name: Run tests with pydantic <2) run: | - pixi run --environment pydantic-1 test + pixi run --environment pydantic-1-cpu test - name: CodeCov uses: codecov/codecov-action@v4.1.1 diff --git a/.github/workflows/docs.yaml b/.github/workflows/docs.yaml index 0260103..414f01c 100644 --- a/.github/workflows/docs.yaml +++ b/.github/workflows/docs.yaml @@ -43,4 +43,4 @@ jobs: git fetch --all --prune git pull origin gh-pages --allow-unrelated-histories - pixi run mike deploy --push --update-aliases $VERSION + pixi run -e cpu mike deploy --push --update-aliases $VERSION diff --git a/pixi.lock b/pixi.lock index 7a92dee..39357a5 100644 --- a/pixi.lock +++ b/pixi.lock @@ -1,10 +1,12 @@ version: 6 environments: - default: + cpu: channels: - url: https://conda.anaconda.org/conda-forge/ indexes: - 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pypi: ./ name: smee - version: 0.1.dev117+ged773e256.d20260122 - sha256: 9ccec555d18a2bc812c8de96c334efc002373432cf50f74c2667208ade8fcca9 + version: 0.1.dev119+gcea88e9ef + sha256: 649239e3b5056bbb9dd3e1fff879ac0555fe095b1c9d5c24594f283511ec494d requires_python: '>=3.10' - conda: https://conda.anaconda.org/conda-forge/noarch/smirnoff-plugins-2024.07.0-pyhd8ed1ab_1.conda sha256: b44b42b37dee3b39b5bb4cf1a2a05c2c2e8995e2a76eaaae68b9109e88f4769b From 9ac818f448b088f5113a55e7788f81c39c6d14d7 Mon Sep 17 00:00:00 2001 From: Finlay Clark Date: Thu, 22 Jan 2026 17:45:12 +0000 Subject: [PATCH 13/34] Only installed required envs in CI --- .github/workflows/ci.yaml | 3 +++ .github/workflows/docs.yaml | 3 +++ 2 files changed, 6 insertions(+) diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml index 20fe81f..8b2ec3c 100644 --- a/.github/workflows/ci.yaml +++ b/.github/workflows/ci.yaml @@ -22,6 +22,9 @@ jobs: with: pixi-version: v0.62.2 cache: true + environments: | + cpu + pydantic-1-cpu - name: Run tests with pydantic >=2 run: | diff --git a/.github/workflows/docs.yaml b/.github/workflows/docs.yaml index 414f01c..3d94635 100644 --- a/.github/workflows/docs.yaml +++ b/.github/workflows/docs.yaml @@ -19,6 +19,9 @@ jobs: with: pixi-version: v0.62.2 cache: true + environments: | + cpu + pydantic-1-cpu - name: Determine Version shell: bash From 419dc3c552ebdf418991c82a2538fa81668e88fd Mon Sep 17 00:00:00 2001 From: Finlay Clark Date: Thu, 22 Jan 2026 17:47:50 +0000 Subject: [PATCH 14/34] Fix selection of pixi envs in CI --- .github/workflows/ci.yaml | 4 +--- .github/workflows/docs.yaml | 4 +--- 2 files changed, 2 insertions(+), 6 deletions(-) diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml index 8b2ec3c..cec15a9 100644 --- a/.github/workflows/ci.yaml +++ b/.github/workflows/ci.yaml @@ -22,9 +22,7 @@ jobs: with: pixi-version: v0.62.2 cache: true - environments: | - cpu - pydantic-1-cpu + environments: cpu pydantic-1-cpu - name: Run tests with pydantic >=2 run: | diff --git a/.github/workflows/docs.yaml b/.github/workflows/docs.yaml index 3d94635..b0c1499 100644 --- a/.github/workflows/docs.yaml +++ b/.github/workflows/docs.yaml @@ -19,9 +19,7 @@ jobs: with: pixi-version: v0.62.2 cache: true - environments: | - cpu - pydantic-1-cpu + environments: cpu pydantic-1-cpu - name: Determine Version shell: bash From 9bfdd553337218fdc1023872645ef0820249e5a8 Mon Sep 17 00:00:00 2001 From: Finlay Clark Date: Tue, 17 Feb 2026 10:07:27 +0000 Subject: [PATCH 15/34] Add mac platforms Also address other non-blocking PR comments --- .pre-commit-config.yaml | 24 +- pixi.lock | 10784 ++++++++++++++++++++++++++++++++------ pyproject.toml | 19 +- 3 files changed, 9302 insertions(+), 1525 deletions(-) diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index b5b4199..8e7d0f6 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -5,17 +5,15 @@ repos: - id: trailing-whitespace - id: end-of-file-fixer -- repo: local +- repo: https://github.com/astral-sh/ruff-pre-commit + # Ruff version. + rev: v0.15.1 hooks: - - id: ruff-check - name: Lint python code with ruff - language: system - entry: pixi run ruff - args: [check] - files: \.py$ - - id: ruff-format - name: Format python code with ruff - language: system - entry: pixi run ruff - args: [format] - files: \.py$ + # Run the linter. + - id: ruff + types_or: [python, pyi, jupyter] + args: [--fix] + files: "smee|examples" + # Run the formatter. + - id: ruff-format + types_or: [python, pyi, jupyter] diff --git a/pixi.lock b/pixi.lock index 18ac763..9a1b03b 100644 --- a/pixi.lock +++ b/pixi.lock @@ -1,6 +1,6 @@ version: 6 environments: - cpu: + cu12: channels: - url: https://conda.anaconda.org/conda-forge/ indexes: @@ -13,9 +13,6 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/_python_abi3_support-1.0-hd8ed1ab_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/absolv-1.0.4-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/absolv-base-1.0.4-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/aiohappyeyeballs-2.6.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/aiohttp-3.13.3-py312h5d8c7f2_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/aiosignal-1.4.0-pyhd8ed1ab_0.conda - 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__osx >=11.0 + - libzlib >=1.3.1,<2.0a0 + license: BSD-3-Clause + license_family: BSD + purls: [] + size: 433413 + timestamp: 1764777166076 diff --git a/pyproject.toml b/pyproject.toml index 3982a3c..a1f87e1 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -48,13 +48,14 @@ addopts = "-m 'not fe'" [tool.pixi.workspace] channels = ["conda-forge"] -platforms = ["linux-64"] +platforms = ["linux-64", "osx-arm64", "osx-64"] [tool.pixi.pypi-dependencies] smee = { path = ".", editable = true } [tool.pixi.dependencies] python = ">=3.10" +pytorch = "*" pip = "*" openff-units = "*" openff-toolkit-base = ">=0.9.2" @@ -63,6 +64,9 @@ nnpops = "*" pydantic-units = "*" networkx = "*" +[tool.pixi.feature.cu12] +platforms = ["linux-64"] + [tool.pixi.feature.cu12.system-requirements] cuda = "12" @@ -70,9 +74,6 @@ cuda = "12" cuda-version = "12.*" pytorch-gpu = "*" -[tool.pixi.feature.cpu.dependencies] -pytorch = "*" - [tool.pixi.feature.mm.dependencies] openmm = "*" python-symengine = "*" @@ -89,7 +90,7 @@ absolv = ">=1.0.1" jupyter = "*" nbconvert = "*" nglview = "*" -smirnoff-plugins = ">=2025.09.0" +smirnoff-plugins = "*" [tool.pixi.feature.dev.dependencies] ambertools = "*" @@ -122,11 +123,11 @@ pydantic = ">=2.0" pydantic = "<2.0" [tool.pixi.environments] -default = { features = ["cu12", "mm", "fe", "examples", "dev", "docs", "pydantic-2"] } -cpu = { features = ["cpu", "mm", "fe", "examples", "dev", "docs", "pydantic-2"] } +default = { features = ["mm", "fe", "examples", "dev", "docs", "pydantic-2"], solve-group = "default" } +cu12 = { features = ["cu12", "mm", "fe", "examples", "dev", "docs", "pydantic-2"], solve-group = "default" } # The fe feature is excluded when pydantic < 2 as femto (used by absolv) needs pydantic >= 2 -pydantic-1-cu12 = { features = ["cu12", "mm", "examples", "dev", "docs", "pydantic-1"] } -pydantic-1-cpu = { features = ["cpu", "mm", "examples", "dev", "docs", "pydantic-1"] } +pydantic-1-cpu = { features = ["mm", "examples", "dev", "docs", "pydantic-1"], solve-group = "pydantic-1" } +pydantic-1-cu12 = { features = ["cu12", "mm", "examples", "dev", "docs", "pydantic-1"], solve-group = "pydantic-1" } [tool.pixi.tasks] lint = "ruff check smee examples" From c211eceaf55863bf4c496fd221d794353eba58e3 Mon Sep 17 00:00:00 2001 From: Finlay Clark Date: Tue, 17 Feb 2026 10:19:56 +0000 Subject: [PATCH 16/34] Add osx-64 and osx-arm64 to CI --- .github/workflows/ci.yaml | 22 ++++++++++++++++------ 1 file changed, 16 insertions(+), 6 deletions(-) diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml index a0f2871..f33fd35 100644 --- a/.github/workflows/ci.yaml +++ b/.github/workflows/ci.yaml @@ -10,8 +10,18 @@ on: jobs: test: - - runs-on: ubuntu-latest + strategy: + matrix: + include: + - os: ubuntu-latest + pixi-platform: linux-64 + - os: macos-latest + pixi-platform: osx-arm64 + - os: macos-15-intel + pixi-platform: osx-64 + fail-fast: false + + runs-on: ${{ matrix.os }} steps: - name: Checkout @@ -26,11 +36,11 @@ jobs: - name: Lint run: | - pixi run --environment cpu lint + pixi run lint - name: Run tests with pydantic >=2 run: | - pixi run --environment cpu test + pixi run test - name: Run tests with pydantic <2 run: | @@ -38,11 +48,11 @@ jobs: - name: Test examples with pydantic >=2 run: | - pixi run --environment cpu test-examples + pixi run test-examples - name: Build docs run: | - pixi run --environment cpu docs + pixi run docs - name: CodeCov uses: codecov/codecov-action@v4.1.1 From e3524f34839b0125c50ac7c6a1f85158b2ff6b91 Mon Sep 17 00:00:00 2001 From: Finlay Clark Date: Tue, 17 Feb 2026 10:31:00 +0000 Subject: [PATCH 17/34] Add seperate pre-commit workflow --- .github/workflows/ci.yaml | 6 +----- .github/workflows/pre-commit.yaml | 20 ++++++++++++++++++++ 2 files changed, 21 insertions(+), 5 deletions(-) create mode 100644 .github/workflows/pre-commit.yaml diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml index f33fd35..ba1b671 100644 --- a/.github/workflows/ci.yaml +++ b/.github/workflows/ci.yaml @@ -1,7 +1,7 @@ name: CI concurrency: - group: ${{ github.ref }} + group: ${{ github.workflow }}-${{ github.ref }} cancel-in-progress: true on: @@ -34,10 +34,6 @@ jobs: cache: true environments: cpu pydantic-1-cpu - - name: Lint - run: | - pixi run lint - - name: Run tests with pydantic >=2 run: | pixi run test diff --git a/.github/workflows/pre-commit.yaml b/.github/workflows/pre-commit.yaml new file mode 100644 index 0000000..e7bcf04 --- /dev/null +++ b/.github/workflows/pre-commit.yaml @@ -0,0 +1,20 @@ +name: Pre-commit + +concurrency: + group: ${{ github.workflow }}-${{ github.ref }} + cancel-in-progress: true + +on: + push: { branches: [ "main" ] } + pull_request: { branches: [ "main" ] } + +jobs: + pre-commit: + + runs-on: ubuntu-latest + + steps: + - name: Checkout + - uses: actions/checkout@v3 + - uses: actions/setup-python@v3 + - uses: pre-commit/action@v3.0.1 From 1edcd6f9a4c0f33d8e9d7ae97956808c81dfea08 Mon Sep 17 00:00:00 2001 From: Finlay Clark Date: Tue, 17 Feb 2026 10:33:40 +0000 Subject: [PATCH 18/34] Remove reference to removed cpu env --- .github/workflows/ci.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml index ba1b671..9cb4893 100644 --- a/.github/workflows/ci.yaml +++ b/.github/workflows/ci.yaml @@ -32,7 +32,7 @@ jobs: with: pixi-version: v0.62.2 cache: true - environments: cpu pydantic-1-cpu + environments: default pydantic-1-cpu - name: Run tests with pydantic >=2 run: | From 7832eaf5a79dec3b15dffe4e1d8e54e3e728285c Mon Sep 17 00:00:00 2001 From: Finlay Clark Date: Tue, 17 Feb 2026 10:35:37 +0000 Subject: [PATCH 19/34] Remove Makefile (replaced by pixi commands in pyproject.toml) --- Makefile | 31 ------------------------------- 1 file changed, 31 deletions(-) delete mode 100644 Makefile diff --git a/Makefile b/Makefile deleted file mode 100644 index c597a0f..0000000 --- a/Makefile +++ /dev/null @@ -1,31 +0,0 @@ -PACKAGE_NAME := smee - -EXAMPLES_SKIP := examples/md-simulations.ipynb -EXAMPLES := $(filter-out $(EXAMPLES_SKIP), $(wildcard examples/*.ipynb)) - -.PHONY: env lint format test test-examples docs docs-deploy - -env: - pixi install - pixi run pre-commit install || true - -lint: - pixi run lint - -format: - pixi run format - -test: - pixi run test - -test-examples: - pixi run test-examples - -docs: - pixi run docs - -docs-deploy: -ifndef VERSION - $(error VERSION is not set) -endif - pixi run mike deploy --push --update-aliases $(VERSION) From 1c6e380077bf2be45fada8458208b67d39e6cc9d Mon Sep 17 00:00:00 2001 From: Finlay Clark Date: Tue, 17 Feb 2026 10:39:20 +0000 Subject: [PATCH 20/34] Set frozen = true in CI --- .github/workflows/ci.yaml | 1 + 1 file changed, 1 insertion(+) diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml index 9cb4893..3377e57 100644 --- a/.github/workflows/ci.yaml +++ b/.github/workflows/ci.yaml @@ -33,6 +33,7 @@ jobs: pixi-version: v0.62.2 cache: true environments: default pydantic-1-cpu + frozen: true - name: Run tests with pydantic >=2 run: | From 16cd8b35afcc57b9802559b60e6a27ae1d9e8264 Mon Sep 17 00:00:00 2001 From: Finlay Clark Date: Tue, 17 Feb 2026 10:43:36 +0000 Subject: [PATCH 21/34] Revert "Set frozen = true in CI" This reverts commit 1c6e380077bf2be45fada8458208b67d39e6cc9d. --- .github/workflows/ci.yaml | 1 - 1 file changed, 1 deletion(-) diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml index 3377e57..9cb4893 100644 --- a/.github/workflows/ci.yaml +++ b/.github/workflows/ci.yaml @@ -33,7 +33,6 @@ jobs: pixi-version: v0.62.2 cache: true environments: default pydantic-1-cpu - 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pytorch >=2.6.0,<2.7.0a0 + - requests + - setuptools + - setuptools_scm + constrains: + - pytorch =*=cpu* + license: MIT + license_family: MIT + purls: + - pkg:pypi/torchani?source=hash-mapping + size: 24476537 + timestamp: 1739905708858 - conda: https://conda.anaconda.org/conda-forge/linux-64/torchani-2.2.4-cuda126py312hc7baeb3_12.conda sha256: 4514616d88f81d7efa732b130655d28aa16f0acb84b11c8e435e3a8c723cca6c md5: d95c580683b20c3c0a9bcfc7f5ab5049 diff --git a/pyproject.toml b/pyproject.toml index a1f87e1..420f849 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -123,11 +123,11 @@ pydantic = ">=2.0" pydantic = "<2.0" [tool.pixi.environments] -default = { features = ["mm", "fe", "examples", "dev", "docs", "pydantic-2"], solve-group = "default" } -cu12 = { features = ["cu12", "mm", "fe", "examples", "dev", "docs", "pydantic-2"], solve-group = "default" } +default = { features = ["mm", "fe", "examples", "dev", "docs", "pydantic-2"] } +cu12 = { features = ["cu12", "mm", "fe", "examples", "dev", "docs", "pydantic-2"] } # The fe feature is excluded when pydantic < 2 as femto (used by absolv) needs pydantic >= 2 -pydantic-1-cpu = { features = ["mm", "examples", "dev", "docs", "pydantic-1"], solve-group = "pydantic-1" } -pydantic-1-cu12 = { features = ["cu12", "mm", "examples", "dev", "docs", "pydantic-1"], solve-group = "pydantic-1" } +pydantic-1-cpu = { features = ["mm", "examples", "dev", "docs", "pydantic-1"] } +pydantic-1-cu12 = { features = ["cu12", "mm", "examples", "dev", "docs", "pydantic-1"] } [tool.pixi.tasks] lint = "ruff check smee examples" From a6e77e5dd2efc21cf3c553ee8eb8ffa26395d219 Mon Sep 17 00:00:00 2001 From: Finlay Clark Date: Tue, 17 Feb 2026 10:55:30 +0000 Subject: [PATCH 23/34] Add pre-commit to start of CI --- .github/workflows/ci.yaml | 11 +++++++++++ .github/workflows/pre-commit.yaml | 20 -------------------- 2 files changed, 11 insertions(+), 20 deletions(-) delete mode 100644 .github/workflows/pre-commit.yaml diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml index 9cb4893..26528ab 100644 --- a/.github/workflows/ci.yaml +++ b/.github/workflows/ci.yaml @@ -9,7 +9,18 @@ on: pull_request: { branches: [ "main" ] } jobs: + pre-commit: + runs-on: ubuntu-latest + + steps: + - name: Checkout + uses: actions/checkout@v4 + + - name: Run pre-commit + uses: pre-commit/action@v3.0.1 + test: + needs: pre-commit strategy: matrix: include: diff --git a/.github/workflows/pre-commit.yaml b/.github/workflows/pre-commit.yaml deleted file mode 100644 index e7bcf04..0000000 --- a/.github/workflows/pre-commit.yaml +++ /dev/null @@ -1,20 +0,0 @@ -name: Pre-commit - -concurrency: - group: ${{ github.workflow }}-${{ github.ref }} - cancel-in-progress: true - -on: - push: { branches: [ "main" ] } - pull_request: { branches: [ "main" ] } - -jobs: - pre-commit: - - runs-on: ubuntu-latest - - steps: - - name: Checkout - - uses: actions/checkout@v3 - - uses: actions/setup-python@v3 - - uses: pre-commit/action@v3.0.1 From 47cc41bf51b91f0856ce4aee5575387b147b9fe6 Mon Sep 17 00:00:00 2001 From: Finlay Clark Date: Tue, 17 Feb 2026 11:02:15 +0000 Subject: [PATCH 24/34] Update pre-commit --- .pre-commit-config.yaml | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 8e7d0f6..db519be 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -3,17 +3,20 @@ repos: rev: v3.2.0 hooks: - id: trailing-whitespace + files: "smee|examples" - id: end-of-file-fixer + files: "smee|examples" - repo: https://github.com/astral-sh/ruff-pre-commit # Ruff version. rev: v0.15.1 hooks: # Run the linter. - - id: ruff + - id: ruff-check types_or: [python, pyi, jupyter] args: [--fix] files: "smee|examples" # Run the formatter. - id: ruff-format types_or: [python, pyi, jupyter] + files: "smee|examples" From 759ee37391f44fd5fd8feba36f9fee608078f42f Mon Sep 17 00:00:00 2001 From: Finlay Clark Date: Tue, 17 Feb 2026 11:09:27 +0000 Subject: [PATCH 25/34] Exclude offxml from end-of-file-fixer --- .github/PULL_REQUEST_TEMPLATE.md | 2 +- .pre-commit-config.yaml | 4 +--- 2 files changed, 2 insertions(+), 4 deletions(-) diff --git a/.github/PULL_REQUEST_TEMPLATE.md b/.github/PULL_REQUEST_TEMPLATE.md index 7d780b3..600e4d6 100644 --- a/.github/PULL_REQUEST_TEMPLATE.md +++ b/.github/PULL_REQUEST_TEMPLATE.md @@ -2,4 +2,4 @@ Provide a brief description of the PR's purpose here. ## Status -- [ ] Ready to go \ No newline at end of file +- [ ] Ready to go diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index db519be..aee44fa 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -3,9 +3,8 @@ repos: rev: v3.2.0 hooks: - id: trailing-whitespace - files: "smee|examples" - id: end-of-file-fixer - files: "smee|examples" + exclude: ".*\\.offxml$" - repo: https://github.com/astral-sh/ruff-pre-commit # Ruff version. @@ -19,4 +18,3 @@ repos: # Run the formatter. - id: ruff-format types_or: [python, pyi, jupyter] - files: "smee|examples" From 51659a50f404829cecffccb99d5197c03eb17253 Mon Sep 17 00:00:00 2001 From: Finlay Clark Date: Tue, 17 Feb 2026 11:26:23 +0000 Subject: [PATCH 26/34] Remove pydantic 1 support --- .github/workflows/ci.yaml | 10 +- pixi.lock | 3142 ++----------------------------------- pyproject.toml | 16 +- smee/mm/_config.py | 13 +- 4 files changed, 104 insertions(+), 3077 deletions(-) diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml index 26528ab..a1cbfcb 100644 --- a/.github/workflows/ci.yaml +++ b/.github/workflows/ci.yaml @@ -43,17 +43,13 @@ jobs: with: pixi-version: v0.62.2 cache: true - environments: default pydantic-1-cpu + environments: default - - name: Run tests with pydantic >=2 + - name: Unit tests run: | pixi run test - - name: Run tests with pydantic <2 - run: | - pixi run --environment pydantic-1-cpu test - - - name: Test examples with pydantic >=2 + - name: Test examples run: | pixi run test-examples diff --git a/pixi.lock b/pixi.lock index 2c7db50..b895304 100644 --- a/pixi.lock +++ b/pixi.lock @@ -1221,8 +1221,8 @@ environments: - conda: https://conda.anaconda.org/conda-forge/osx-64/opencl-headers-2025.06.13-h240833e_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-amber-ff-ports-2025.09.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-forcefields-2026.01.0-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-0.5.0-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-base-0.5.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-0.4.11-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-base-0.4.11-pyhd8ed1ab_1.conda - 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-[tool.pixi.feature.pydantic-1.dependencies] -pydantic = "<2.0" - [tool.pixi.environments] -default = { features = ["mm", "fe", "examples", "dev", "docs", "pydantic-2"] } -cu12 = { features = ["cu12", "mm", "fe", "examples", "dev", "docs", "pydantic-2"] } -# The fe feature is excluded when pydantic < 2 as femto (used by absolv) needs pydantic >= 2 -pydantic-1-cpu = { features = ["mm", "examples", "dev", "docs", "pydantic-1"] } -pydantic-1-cu12 = { features = ["cu12", "mm", "examples", "dev", "docs", "pydantic-1"] } +default = { features = ["mm", "fe", "examples", "dev", "docs"] } +cu12 = { features = ["cu12", "mm", "fe", "examples", "dev", "docs"] } [tool.pixi.tasks] lint = "ruff check smee examples" diff --git a/smee/mm/_config.py b/smee/mm/_config.py index 742c289..ef0e974 100644 --- a/smee/mm/_config.py +++ b/smee/mm/_config.py @@ -2,23 +2,14 @@ import openmm.unit import pydantic -from pydantic_units import OpenMMQuantity, quantity_serializer +from pydantic_units import OpenMMQuantity +from pydantic import BaseModel _KCAL_PER_MOL = openmm.unit.kilocalories_per_mole _ANGSTROM = openmm.unit.angstrom _GRAMS_PER_ML = openmm.unit.grams / openmm.unit.milliliters -if pydantic.__version__.startswith("1."): - - class BaseModel(pydantic.BaseModel): - class Config: - json_encoders = {openmm.unit.Quantity: quantity_serializer} - -else: - BaseModel = pydantic.BaseModel - - class GenerateCoordsConfig(BaseModel): """Configure how coordinates should be generated for a system using PACKMOL.""" From 5d6a4204834005bafcb21fd137c95604688c2926 Mon Sep 17 00:00:00 2001 From: Finlay Clark Date: Tue, 17 Feb 2026 11:37:51 +0000 Subject: [PATCH 27/34] Add ambertools (temporarily) This will be removed in https://github.com/openforcefield/smee/pull/140 --- pyproject.toml | 1 + 1 file changed, 1 insertion(+) diff --git a/pyproject.toml b/pyproject.toml index 2692f01..1ea27dc 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -64,6 +64,7 @@ nnpops = "*" pydantic-units = "*" networkx = "*" pydantic = ">=2" +ambertools = "*" [tool.pixi.feature.cu12] platforms = ["linux-64"] From e8c1b0531d10446819b3d78d643f3177bbd911f9 Mon Sep 17 00:00:00 2001 From: Finlay Clark Date: Tue, 17 Feb 2026 11:38:54 +0000 Subject: [PATCH 28/34] Update lockfile --- pixi.lock | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/pixi.lock b/pixi.lock index b895304..fe7c125 100644 --- a/pixi.lock +++ b/pixi.lock @@ -13885,8 +13885,8 @@ packages: timestamp: 1756274982526 - pypi: ./ name: smee - version: 0.16.3.dev32+g759ee3739.d20260217 - sha256: b0da83a96834e3a88bb35eaf82b22c5432efc6514197213c9740fad2a945040e + version: 0.16.3.dev34+g5d6a42048 + sha256: bc4824c2f4fa54f4e2cb5dac63e733a7562b0f65cabf923014569845c06c5a7c requires_python: '>=3.10' - conda: https://conda.anaconda.org/conda-forge/noarch/smirnoff-plugins-2025.09.0-pyh5ded981_1.conda sha256: 9af6465eb54bd6263fadc3d0da480481384d5f44ca2ffd516cc9a7af5fb44547 From 557de4d795208c6360dd08993af062e91ed1d428 Mon Sep 17 00:00:00 2001 From: Finlay Clark Date: Tue, 17 Feb 2026 12:06:33 +0000 Subject: [PATCH 29/34] Revert "Update lockfile" This reverts commit e8c1b0531d10446819b3d78d643f3177bbd911f9. --- pixi.lock | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/pixi.lock b/pixi.lock index fe7c125..b895304 100644 --- a/pixi.lock +++ b/pixi.lock @@ -13885,8 +13885,8 @@ packages: timestamp: 1756274982526 - pypi: ./ name: smee - version: 0.16.3.dev34+g5d6a42048 - sha256: bc4824c2f4fa54f4e2cb5dac63e733a7562b0f65cabf923014569845c06c5a7c + version: 0.16.3.dev32+g759ee3739.d20260217 + sha256: b0da83a96834e3a88bb35eaf82b22c5432efc6514197213c9740fad2a945040e requires_python: '>=3.10' - conda: https://conda.anaconda.org/conda-forge/noarch/smirnoff-plugins-2025.09.0-pyh5ded981_1.conda sha256: 9af6465eb54bd6263fadc3d0da480481384d5f44ca2ffd516cc9a7af5fb44547 From 5c1f42dfbd4ef744a4fb53b947083dc5509c72ae Mon Sep 17 00:00:00 2001 From: Finlay Clark Date: Tue, 17 Feb 2026 12:06:36 +0000 Subject: [PATCH 30/34] Revert "Add ambertools (temporarily)" This reverts commit 5d6a4204834005bafcb21fd137c95604688c2926. --- pyproject.toml | 1 - 1 file changed, 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 1ea27dc..2692f01 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -64,7 +64,6 @@ nnpops = "*" pydantic-units = "*" networkx = "*" pydantic = ">=2" -ambertools = "*" [tool.pixi.feature.cu12] platforms = ["linux-64"] From 41badd60f91486055844fc9cccc736c31926e281 Mon Sep 17 00:00:00 2001 From: Finlay Clark Date: Tue, 17 Feb 2026 12:11:46 +0000 Subject: [PATCH 31/34] Revert "Remove pydantic 1 support" This reverts commit 51659a50f404829cecffccb99d5197c03eb17253. --- .github/workflows/ci.yaml | 10 +- pixi.lock | 3148 +++++++++++++++++++++++++++++++++++-- pyproject.toml | 16 +- smee/mm/_config.py | 13 +- 4 files changed, 3080 insertions(+), 107 deletions(-) diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml index a1cbfcb..26528ab 100644 --- a/.github/workflows/ci.yaml +++ b/.github/workflows/ci.yaml @@ -43,13 +43,17 @@ jobs: with: pixi-version: v0.62.2 cache: true - environments: default + environments: default pydantic-1-cpu - - name: Unit tests + - name: Run tests with pydantic >=2 run: | pixi run test - - name: Test examples + - name: Run tests with pydantic <2 + run: | + pixi run --environment pydantic-1-cpu test + + - name: Test examples with pydantic >=2 run: | pixi run test-examples diff --git a/pixi.lock b/pixi.lock index b895304..2c7db50 100644 --- a/pixi.lock +++ b/pixi.lock @@ -1221,8 +1221,8 @@ environments: - conda: https://conda.anaconda.org/conda-forge/osx-64/opencl-headers-2025.06.13-h240833e_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-amber-ff-ports-2025.09.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-forcefields-2026.01.0-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-0.4.11-pyhd8ed1ab_1.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-base-0.4.11-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-0.5.0-pyhd8ed1ab_0.conda + - 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From 8ad80f21057728815e2b5e9171156d2c34ca5137 Mon Sep 17 00:00:00 2001 From: Finlay Clark Date: Tue, 17 Feb 2026 12:12:35 +0000 Subject: [PATCH 32/34] Drop osx-64 support --- .github/workflows/ci.yaml | 2 -- pyproject.toml | 2 +- 2 files changed, 1 insertion(+), 3 deletions(-) diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml index 26528ab..1a45dff 100644 --- a/.github/workflows/ci.yaml +++ b/.github/workflows/ci.yaml @@ -28,8 +28,6 @@ jobs: pixi-platform: linux-64 - os: macos-latest pixi-platform: osx-arm64 - - os: macos-15-intel - pixi-platform: osx-64 fail-fast: false runs-on: ${{ matrix.os }} diff --git a/pyproject.toml b/pyproject.toml index 420f849..5afb796 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -48,7 +48,7 @@ addopts = "-m 'not fe'" [tool.pixi.workspace] channels = ["conda-forge"] -platforms = ["linux-64", "osx-arm64", "osx-64"] +platforms = ["linux-64", "osx-arm64"] [tool.pixi.pypi-dependencies] smee = { path = ".", editable = true } From 510ad1414c91bd0178c37778109a0619d4f7a304 Mon Sep 17 00:00:00 2001 From: Finlay Clark Date: Tue, 17 Feb 2026 12:17:12 +0000 Subject: [PATCH 33/34] Update lockfile --- pixi.lock | 4316 +++-------------------------------------------------- 1 file changed, 202 insertions(+), 4114 deletions(-) diff --git a/pixi.lock b/pixi.lock index 2c7db50..39b7ee8 100644 --- a/pixi.lock +++ b/pixi.lock @@ -945,450 +945,6 @@ environments: - 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test: + test-matrix: needs: pre-commit strategy: matrix: @@ -65,3 +65,16 @@ jobs: file: ./coverage.xml flags: unittests token: ${{ secrets.CODECOV_TOKEN }} + + test: + needs: test-matrix + runs-on: ubuntu-latest + if: always() + + steps: + - name: Check test matrix result + run: | + if [[ "${{ needs.test-matrix.result }}" != "success" ]]; then + echo "One or more test matrix jobs failed or were cancelled." + exit 1 + fi diff --git a/pixi.lock b/pixi.lock index 39b7ee8..c3d25a4 100644 --- a/pixi.lock +++ b/pixi.lock @@ -13077,7 +13077,7 @@ packages: timestamp: 1756274982526 - pypi: ./ name: smee - version: 0.16.3.dev39+g8ad80f210 + version: 0.16.3.dev40+g510ad1414.d20260218 sha256: f300c6f89c1f4c8d2a12f293901dc2d8f9aac4e116779a1f6111c7fd517d5b7b requires_python: '>=3.10' - conda: https://conda.anaconda.org/conda-forge/noarch/smirnoff-plugins-2024.07.0-pyhd8ed1ab_1.conda