From dcd3b9212e32ad1f237376014760a1dd1a38ba49 Mon Sep 17 00:00:00 2001 From: Lily Wang Date: Fri, 20 Feb 2026 15:22:01 +1100 Subject: [PATCH 01/31] rm ambertools --- .vscode/settings.json | 5 +++++ 1 file changed, 5 insertions(+) create mode 100644 .vscode/settings.json diff --git a/.vscode/settings.json b/.vscode/settings.json new file mode 100644 index 0000000..a8c2003 --- /dev/null +++ b/.vscode/settings.json @@ -0,0 +1,5 @@ +{ + "python-envs.defaultEnvManager": "ms-python.python:conda", + "python-envs.defaultPackageManager": "ms-python.python:conda", + "python-envs.pythonProjects": [] +} \ No newline at end of file From 28e1ad71697454c1983ccfccb9f5c792ef8d9bbd Mon Sep 17 00:00:00 2001 From: Lily Wang Date: Fri, 20 Feb 2026 15:24:47 +1100 Subject: [PATCH 02/31] update --- .github/workflows/ci.yaml | 8 ++++++++ 1 file changed, 8 insertions(+) diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml index c6a2518..d38ac0b 100644 --- a/.github/workflows/ci.yaml +++ b/.github/workflows/ci.yaml @@ -49,7 +49,15 @@ jobs: - name: Run tests with pydantic <2 run: | +<<<<<<< HEAD pixi run --environment pydantic-1-cpu test +======= + # TODO: Remove this once pydantic 1.0 support is dropped + # We remove absolv as femto needs pydantic >=2 + mamba remove --name smee --yes "absolv" "absolv-base" "femto" "pint" "ambertools" --force + mamba install --name smee --yes "pydantic <2" + conda list +>>>>>>> 5966e47 (update) - name: Test examples with pydantic >=2 run: | From 18dc316c3fd8beabdc798b3a815114704cfed35d Mon Sep 17 00:00:00 2001 From: Lily Wang Date: Fri, 13 Feb 2026 11:44:05 +1100 Subject: [PATCH 03/31] update again --- .github/workflows/ci.yaml | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml index d38ac0b..6888884 100644 --- a/.github/workflows/ci.yaml +++ b/.github/workflows/ci.yaml @@ -54,7 +54,9 @@ jobs: ======= # TODO: Remove this once pydantic 1.0 support is dropped # We remove absolv as femto needs pydantic >=2 - mamba remove --name smee --yes "absolv" "absolv-base" "femto" "pint" "ambertools" --force + mamba remove --name smee --yes "absolv" "absolv-base" "femto" "pint" --force + # remove ambertools to see what else depends on it + mamba remove -- name smee --yes "ambertools" mamba install --name smee --yes "pydantic <2" conda list >>>>>>> 5966e47 (update) From 7ee6cace407d16c88bb9544e16650ec8eb8d3515 Mon Sep 17 00:00:00 2001 From: Lily Wang Date: Fri, 13 Feb 2026 12:53:57 +1100 Subject: [PATCH 04/31] fix spacing --- .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 6888884..ae70dfc 100644 --- a/.github/workflows/ci.yaml +++ b/.github/workflows/ci.yaml @@ -56,7 +56,7 @@ jobs: # We remove absolv as femto needs pydantic >=2 mamba remove --name smee --yes "absolv" "absolv-base" "femto" "pint" --force # remove ambertools to see what else depends on it - mamba remove -- name smee --yes "ambertools" + mamba remove --name smee --yes "ambertools" mamba install --name smee --yes "pydantic <2" conda list >>>>>>> 5966e47 (update) From d1b747965cb45c9cbfaa86013c8e907d6eb3d2d7 Mon Sep 17 00:00:00 2001 From: Lily Wang Date: Fri, 20 Feb 2026 15:26:28 +1100 Subject: [PATCH 05/31] give up on multi-stage --- .github/workflows/ci.yaml | 10 ---------- 1 file changed, 10 deletions(-) diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml index ae70dfc..c6a2518 100644 --- a/.github/workflows/ci.yaml +++ b/.github/workflows/ci.yaml @@ -49,17 +49,7 @@ jobs: - name: Run tests with pydantic <2 run: | -<<<<<<< HEAD pixi run --environment pydantic-1-cpu test -======= - # TODO: Remove this once pydantic 1.0 support is dropped - # We remove absolv as femto needs pydantic >=2 - mamba remove --name smee --yes "absolv" "absolv-base" "femto" "pint" --force - # remove ambertools to see what else depends on it - mamba remove --name smee --yes "ambertools" - mamba install --name smee --yes "pydantic <2" - conda list ->>>>>>> 5966e47 (update) - name: Test examples with pydantic >=2 run: | From 713f0622ee0326b030d73ecb2b82c7649e4a785d Mon Sep 17 00:00:00 2001 From: Lily Wang Date: Mon, 16 Feb 2026 16:13:44 +1100 Subject: [PATCH 06/31] move parmed import --- smee/mm/_fe.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/smee/mm/_fe.py b/smee/mm/_fe.py index d8a5d94..64b3bc6 100644 --- a/smee/mm/_fe.py +++ b/smee/mm/_fe.py @@ -8,7 +8,6 @@ import numpy import openff.toolkit import openmm.unit -import parmed.openmm import torch import yaml @@ -112,6 +111,7 @@ def generate_dg_solv_data( import absolv.runner import femto.md.config import femto.md.system + import parmed.openmm output_dir = pathlib.Path.cwd() if output_dir is None else output_dir From 8622da21c41dc19bd4f30f08f0f9f65b4c7fc88d Mon Sep 17 00:00:00 2001 From: Lily Wang Date: Fri, 20 Feb 2026 15:29:01 +1100 Subject: [PATCH 07/31] add openeye --- .github/workflows/ci.yaml | 8 ++++++++ 1 file changed, 8 insertions(+) diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml index c6a2518..eeadbdf 100644 --- a/.github/workflows/ci.yaml +++ b/.github/workflows/ci.yaml @@ -20,6 +20,9 @@ jobs: uses: pre-commit/action@v3.0.1 test-matrix: + env: + OE_LICENSE: ${{ github.workspace }}/oe_license.txt + needs: pre-commit strategy: matrix: @@ -36,6 +39,11 @@ jobs: - name: Checkout uses: actions/checkout@v4 + - 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: Setup pixi uses: prefix-dev/setup-pixi@v0.9.3 with: From 8c5b7885992f34a1e2f7ab9a4959eeb267a88f62 Mon Sep 17 00:00:00 2001 From: Lily Wang Date: Tue, 17 Feb 2026 18:12:18 +1100 Subject: [PATCH 08/31] modify tests to use rdkit preferentially --- smee/tests/conftest.py | 23 +++++++++-- .../tests/convertors/openff/test_nonbonded.py | 39 ++++++++++++------- smee/tests/convertors/openmm/test_openmm.py | 11 ++++++ 3 files changed, 56 insertions(+), 17 deletions(-) diff --git a/smee/tests/conftest.py b/smee/tests/conftest.py index 2a5276a..11080d6 100644 --- a/smee/tests/conftest.py +++ b/smee/tests/conftest.py @@ -17,6 +17,20 @@ _E = openff.units.unit.elementary_charge +@pytest.fixture +def toolkit_registry_rdkit_first(): + """Returns a toolkit registry with RDKit as the first toolkit.""" + return openff.toolkit.utils.ToolkitRegistry( + toolkit_precedence=[ + openff.toolkit.utils.NAGLToolkitWrapper, + openff.toolkit.utils.RDKitToolkitWrapper, + openff.toolkit.utils.OpenEyeToolkitWrapper, + openff.toolkit.utils.AmberToolsToolkitWrapper, + openff.toolkit.utils.BuiltInToolkitWrapper, + ] + ) + + @pytest.fixture def tmp_cwd(tmp_path, monkeypatch) -> pathlib.Path: monkeypatch.chdir(tmp_path) @@ -59,11 +73,12 @@ def ethanol_conformer(ethanol) -> torch.Tensor: @pytest.fixture(scope="module") -def ethanol_interchange(ethanol, default_force_field) -> openff.interchange.Interchange: +def ethanol_interchange( + ethanol, default_force_field, toolkit_registry_rdkit_first +) -> openff.interchange.Interchange: """Returns a parameterized system of ethanol.""" - - return openff.interchange.Interchange.from_smirnoff( - default_force_field, ethanol.to_topology() + return default_force_field.create_interchange( + ethanol.to_topology(), toolkit_registry=toolkit_registry_rdkit_first ) diff --git a/smee/tests/convertors/openff/test_nonbonded.py b/smee/tests/convertors/openff/test_nonbonded.py index 5dbce55..fd1ec95 100644 --- a/smee/tests/convertors/openff/test_nonbonded.py +++ b/smee/tests/convertors/openff/test_nonbonded.py @@ -1,3 +1,5 @@ +import pytest + import openff.interchange import openff.interchange.models import openff.toolkit @@ -12,6 +14,12 @@ convert_vdw, ) +try: + import smirnoff_plugins + SMIRNOFF_PLUGINS_AVAILABLE = True +except ImportError: + SMIRNOFF_PLUGINS_AVAILABLE = False + def test_convert_electrostatics_am1bcc(ethanol, ethanol_interchange): charge_collection = ethanol_interchange.collections["Electrostatics"] @@ -57,7 +65,7 @@ def test_convert_electrostatics_am1bcc(ethanol, ethanol_interchange): assert parameter_map.exclusion_scale_idxs.shape == (n_expected_exclusions, 1) -def test_convert_electrostatics_v_site(): +def test_convert_electrostatics_v_site(toolkit_registry_rdkit_first): force_field = openff.toolkit.ForceField() force_field.get_parameter_handler("Electrostatics") force_field.get_parameter_handler("vdW") @@ -85,8 +93,9 @@ def test_convert_electrostatics_v_site(): molecule = openff.toolkit.Molecule.from_mapped_smiles("[Cl:2]-[H:1]") - interchange = openff.interchange.Interchange.from_smirnoff( - force_field, molecule.to_topology(), allow_nonintegral_charges=True + interchange = force_field.create_interchange( + molecule.to_topology(), + toolkit_registry=toolkit_registry_rdkit_first, ) charge_collection = interchange.collections["Electrostatics"] @@ -160,7 +169,7 @@ def test_convert_electrostatics_v_site(): assert torch.allclose(parameter_map.exclusion_scale_idxs, expected_scales) -def test_convert_electrostatics_tip4p(): +def test_convert_electrostatics_tip4p(toolkit_registry_rdkit_first): """Explicitly test the case of TIP4P (FB) water to make sure v-site charges are correct. """ @@ -168,8 +177,9 @@ def test_convert_electrostatics_tip4p(): force_field = openff.toolkit.ForceField("tip4p_fb.offxml") molecule = openff.toolkit.Molecule.from_mapped_smiles("[H:2][O:1][H:3]") - interchange = openff.interchange.Interchange.from_smirnoff( - force_field, molecule.to_topology(), allow_nonintegral_charges=True + interchange = force_field.create_interchange( + molecule.to_topology(), + toolkit_registry=toolkit_registry_rdkit_first, ) tensor_top: smee.TensorTopology @@ -186,7 +196,7 @@ def test_convert_electrostatics_tip4p(): assert torch.allclose(charges, expected_charges) -def test_convert_bci_and_vsite(): +def test_convert_bci_and_vsite(toolkit_registry_rdkit_first): ff_off = openff.toolkit.ForceField() ff_off.get_parameter_handler("Electrostatics") ff_off.get_parameter_handler("vdW") @@ -213,8 +223,8 @@ def test_convert_bci_and_vsite(): mol = openff.toolkit.Molecule.from_mapped_smiles("[O:1]([H:2])[H:3]") mol.assign_partial_charges(charge_handler.partial_charge_method) - interchange = openff.interchange.Interchange.from_smirnoff( - ff_off, mol.to_topology() + interchange = ff_off.create_interchange( + mol.to_topology(), toolkit_registry=toolkit_registry_rdkit_first ) expected_charges = [ @@ -292,14 +302,17 @@ def test_convert_vdw(ethanol, ethanol_interchange): assert potential.type == "vdW" assert potential.fn == smee.EnergyFn.VDW_LJ - -def test_convert_dexp(ethanol, test_data_dir): +@pytest.mark.skipif( + not SMIRNOFF_PLUGINS_AVAILABLE, + reason="Requires SMIRNOFF plugins to be installed.", +) +def test_convert_dexp(ethanol, test_data_dir, toolkit_registry_rdkit_first): ff = openff.toolkit.ForceField( str(test_data_dir / "de-ff.offxml"), load_plugins=True ) - interchange = openff.interchange.Interchange.from_smirnoff( - ff, ethanol.to_topology() + interchange = ff.create_interchange( + ethanol.to_topology(), toolkit_registry=toolkit_registry_rdkit_first ) vdw_collection = interchange.collections["DoubleExponential"] diff --git a/smee/tests/convertors/openmm/test_openmm.py b/smee/tests/convertors/openmm/test_openmm.py index 7f9606c..7db1168 100644 --- a/smee/tests/convertors/openmm/test_openmm.py +++ b/smee/tests/convertors/openmm/test_openmm.py @@ -1,3 +1,4 @@ +import pytest import numpy.random import openff.interchange import openff.toolkit @@ -17,6 +18,12 @@ create_openmm_system, ) +try: + import smirnoff_plugins + SMIRNOFF_PLUGINS_AVAILABLE = True +except ImportError: + SMIRNOFF_PLUGINS_AVAILABLE = False + def _compute_energy( system: openmm.System, @@ -252,6 +259,10 @@ def test_convert_lj_potential_with_exceptions(with_exception): ) +@pytest.mark.skipif( + not SMIRNOFF_PLUGINS_AVAILABLE, + reason="Requires SMIRNOFF plugins to be installed.", +) def test_convert_to_openmm_system_dexp_periodic(test_data_dir): ff = openff.toolkit.ForceField( str(test_data_dir / "de-ff.offxml"), load_plugins=True From f53aec0a676e882c0b365c631aebe184de9aaa06 Mon Sep 17 00:00:00 2001 From: Lily Wang Date: Tue, 17 Feb 2026 18:16:51 +1100 Subject: [PATCH 09/31] update --- smee/tests/convertors/openff/test_nonbonded.py | 2 +- smee/tests/convertors/openmm/test_openmm.py | 3 +-- 2 files changed, 2 insertions(+), 3 deletions(-) diff --git a/smee/tests/convertors/openff/test_nonbonded.py b/smee/tests/convertors/openff/test_nonbonded.py index fd1ec95..014b48a 100644 --- a/smee/tests/convertors/openff/test_nonbonded.py +++ b/smee/tests/convertors/openff/test_nonbonded.py @@ -15,7 +15,7 @@ ) try: - import smirnoff_plugins + import smirnoff_plugins as _ SMIRNOFF_PLUGINS_AVAILABLE = True except ImportError: SMIRNOFF_PLUGINS_AVAILABLE = False diff --git a/smee/tests/convertors/openmm/test_openmm.py b/smee/tests/convertors/openmm/test_openmm.py index 7db1168..cd1d463 100644 --- a/smee/tests/convertors/openmm/test_openmm.py +++ b/smee/tests/convertors/openmm/test_openmm.py @@ -1,4 +1,3 @@ -import pytest import numpy.random import openff.interchange import openff.toolkit @@ -19,7 +18,7 @@ ) try: - import smirnoff_plugins + import smirnoff_plugins as _ SMIRNOFF_PLUGINS_AVAILABLE = True except ImportError: SMIRNOFF_PLUGINS_AVAILABLE = False From 27290bd389b353f3e2ae552f78d5f0222a34fadf Mon Sep 17 00:00:00 2001 From: Lily Wang Date: Tue, 17 Feb 2026 18:20:44 +1100 Subject: [PATCH 10/31] fine use importlib --- smee/tests/convertors/openff/test_nonbonded.py | 10 +++++----- smee/tests/convertors/openmm/test_openmm.py | 10 +++++----- 2 files changed, 10 insertions(+), 10 deletions(-) diff --git a/smee/tests/convertors/openff/test_nonbonded.py b/smee/tests/convertors/openff/test_nonbonded.py index 014b48a..a86f9a8 100644 --- a/smee/tests/convertors/openff/test_nonbonded.py +++ b/smee/tests/convertors/openff/test_nonbonded.py @@ -1,3 +1,5 @@ +import importlib.util + import pytest import openff.interchange @@ -14,11 +16,9 @@ convert_vdw, ) -try: - import smirnoff_plugins as _ - SMIRNOFF_PLUGINS_AVAILABLE = True -except ImportError: - SMIRNOFF_PLUGINS_AVAILABLE = False +SMIRNOFF_PLUGINS_AVAILABLE = ( + importlib.util.find_spec("smirnoff_plugins") is not None +) def test_convert_electrostatics_am1bcc(ethanol, ethanol_interchange): diff --git a/smee/tests/convertors/openmm/test_openmm.py b/smee/tests/convertors/openmm/test_openmm.py index cd1d463..8a16ff8 100644 --- a/smee/tests/convertors/openmm/test_openmm.py +++ b/smee/tests/convertors/openmm/test_openmm.py @@ -1,3 +1,5 @@ +import importlib.util + import numpy.random import openff.interchange import openff.toolkit @@ -17,11 +19,9 @@ create_openmm_system, ) -try: - import smirnoff_plugins as _ - SMIRNOFF_PLUGINS_AVAILABLE = True -except ImportError: - SMIRNOFF_PLUGINS_AVAILABLE = False +SMIRNOFF_PLUGINS_AVAILABLE = ( + importlib.util.find_spec("smirnoff_plugins") is not None +) def _compute_energy( From 2614728c7ca610bd87c615ac91e2229f3ba13f64 Mon Sep 17 00:00:00 2001 From: Lily Wang Date: Tue, 17 Feb 2026 18:45:51 +1100 Subject: [PATCH 11/31] fix imports --- smee/tests/conftest.py | 15 ++++++++------- 1 file changed, 8 insertions(+), 7 deletions(-) diff --git a/smee/tests/conftest.py b/smee/tests/conftest.py index 11080d6..6881307 100644 --- a/smee/tests/conftest.py +++ b/smee/tests/conftest.py @@ -17,17 +17,18 @@ _E = openff.units.unit.elementary_charge -@pytest.fixture +@pytest.fixture(scope="module") def toolkit_registry_rdkit_first(): """Returns a toolkit registry with RDKit as the first toolkit.""" return openff.toolkit.utils.ToolkitRegistry( toolkit_precedence=[ - openff.toolkit.utils.NAGLToolkitWrapper, - openff.toolkit.utils.RDKitToolkitWrapper, - openff.toolkit.utils.OpenEyeToolkitWrapper, - openff.toolkit.utils.AmberToolsToolkitWrapper, - openff.toolkit.utils.BuiltInToolkitWrapper, - ] + openff.toolkit.utils.nagl_wrapper.NAGLToolkitWrapper, + openff.toolkit.utils.rdkit_wrapper.RDKitToolkitWrapper, + openff.toolkit.utils.openeye_wrapper.OpenEyeToolkitWrapper, + openff.toolkit.utils.ambertools_wrapper.AmberToolsToolkitWrapper, + openff.toolkit.utils.builtin_wrapper.BuiltInToolkitWrapper, + ], + exception_if_unavailable=False, ) From 82b95096897bd535042d692bf048ac25e450439d Mon Sep 17 00:00:00 2001 From: Lily Wang Date: Tue, 17 Feb 2026 18:55:00 +1100 Subject: [PATCH 12/31] updates --- smee/tests/convertors/openff/test_nonbonded.py | 6 ++++-- smee/tests/convertors/openff/test_openff.py | 12 +++++++----- 2 files changed, 11 insertions(+), 7 deletions(-) diff --git a/smee/tests/convertors/openff/test_nonbonded.py b/smee/tests/convertors/openff/test_nonbonded.py index a86f9a8..58f2276 100644 --- a/smee/tests/convertors/openff/test_nonbonded.py +++ b/smee/tests/convertors/openff/test_nonbonded.py @@ -96,6 +96,7 @@ def test_convert_electrostatics_v_site(toolkit_registry_rdkit_first): interchange = force_field.create_interchange( molecule.to_topology(), toolkit_registry=toolkit_registry_rdkit_first, + allow_nonintegral_charges=True ) charge_collection = interchange.collections["Electrostatics"] @@ -180,6 +181,7 @@ def test_convert_electrostatics_tip4p(toolkit_registry_rdkit_first): interchange = force_field.create_interchange( molecule.to_topology(), toolkit_registry=toolkit_registry_rdkit_first, + allow_nonintegral_charges=True ) tensor_top: smee.TensorTopology @@ -224,7 +226,7 @@ def test_convert_bci_and_vsite(toolkit_registry_rdkit_first): mol.assign_partial_charges(charge_handler.partial_charge_method) interchange = ff_off.create_interchange( - mol.to_topology(), toolkit_registry=toolkit_registry_rdkit_first + mol.to_topology(), toolkit_registry=toolkit_registry_rdkit_first, ) expected_charges = [ @@ -312,7 +314,7 @@ def test_convert_dexp(ethanol, test_data_dir, toolkit_registry_rdkit_first): ) interchange = ff.create_interchange( - ethanol.to_topology(), toolkit_registry=toolkit_registry_rdkit_first + ethanol.to_topology(), toolkit_registry=toolkit_registry_rdkit_first, ) vdw_collection = interchange.collections["DoubleExponential"] diff --git a/smee/tests/convertors/openff/test_openff.py b/smee/tests/convertors/openff/test_openff.py index dfa79fc..8c23d2d 100644 --- a/smee/tests/convertors/openff/test_openff.py +++ b/smee/tests/convertors/openff/test_openff.py @@ -2,6 +2,7 @@ import openff.interchange.models import openff.toolkit +from openff.toolkit.utils.toolkit_registry import toolkit_registry_manager import openff.units import pytest import torch @@ -190,12 +191,13 @@ def test_convert_interchange_multiple( ethanol_interchange, formaldehyde_conformer, formaldehyde_interchange, + toolkit_registry_rdkit_first ): - force_field, topologies = convert_interchange( - [ethanol_interchange, formaldehyde_interchange] - ) - assert len(topologies) == 2 - + with toolkit_registry_manager(toolkit_registry_rdkit_first): + force_field, topologies = convert_interchange( + [ethanol_interchange, formaldehyde_interchange] + ) + assert len(topologies) == 2 expected_potentials = { "Angles", "Bonds", From 2d18f21b362a9a81ce67ec70bc2f78564264ffae Mon Sep 17 00:00:00 2001 From: Lily Wang Date: Tue, 17 Feb 2026 19:00:16 +1100 Subject: [PATCH 13/31] update formaldehyde --- smee/tests/conftest.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/smee/tests/conftest.py b/smee/tests/conftest.py index 6881307..be87527 100644 --- a/smee/tests/conftest.py +++ b/smee/tests/conftest.py @@ -103,12 +103,12 @@ def formaldehyde_conformer(formaldehyde) -> torch.Tensor: @pytest.fixture(scope="module") def formaldehyde_interchange( - formaldehyde, default_force_field + formaldehyde, default_force_field, toolkit_registry_rdkit_first ) -> openff.interchange.Interchange: """Returns a parameterized system of formaldehyde.""" - return openff.interchange.Interchange.from_smirnoff( - default_force_field, formaldehyde.to_topology() + return default_force_field.create_interchange( + formaldehyde.to_topology(), toolkit_registry=toolkit_registry_rdkit_first ) From 5c864c6e957dade721a1e3e4a2a6ce93f5c5d8c7 Mon Sep 17 00:00:00 2001 From: Lily Wang Date: Fri, 20 Feb 2026 15:50:23 +1100 Subject: [PATCH 14/31] add openeye ambertools envs --- .github/workflows/ci.yaml | 27 +++++++++++---------------- pyproject.toml | 15 ++++++++++++++- 2 files changed, 25 insertions(+), 17 deletions(-) diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml index eeadbdf..066d673 100644 --- a/.github/workflows/ci.yaml +++ b/.github/workflows/ci.yaml @@ -26,11 +26,8 @@ jobs: needs: pre-commit strategy: matrix: - include: - - os: ubuntu-latest - pixi-platform: linux-64 - - os: macos-latest - pixi-platform: osx-arm64 + os: [ubuntu-latest, macos-latest] + pixi-environment: [default, pydantic-1-cpu, ambertools, openeye] fail-fast: false runs-on: ${{ matrix.os }} @@ -49,23 +46,21 @@ jobs: with: pixi-version: v0.62.2 cache: true - environments: default pydantic-1-cpu + environments: ${{ matrix.pixi-environment }} - - name: Run tests with pydantic >=2 + - name: Run tests run: | - pixi run test + pixi run --environment ${{ matrix.pixi-environment }} test - - name: Run tests with pydantic <2 + - name: Test examples (default environment only) + if: matrix.pixi-environment == 'default' run: | - pixi run --environment pydantic-1-cpu test + pixi run --environment ${{ matrix.pixi-environment }} test-examples - - name: Test examples with pydantic >=2 + - name: Build docs (default environment only) + if: matrix.pixi-environment == 'default' run: | - pixi run test-examples - - - name: Build docs - run: | - pixi run docs + pixi run --environment ${{ matrix.pixi-environment }} docs - name: CodeCov uses: codecov/codecov-action@v4.1.1 diff --git a/pyproject.toml b/pyproject.toml index 5afb796..6bccb14 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -86,6 +86,15 @@ msgpack-python = "*" mdtraj = "*" absolv = ">=1.0.1" +[tool.pixi.feature.openeye] +channels = ["openeye"] + +[tool.pixi.feature.openeye.dependencies] +openeye-toolkits = "*" + +[tool.pixi.feature.ambertools.dependencies] +ambertools = "*" + [tool.pixi.feature.examples.dependencies] jupyter = "*" nbconvert = "*" @@ -123,7 +132,11 @@ pydantic = ">=2.0" pydantic = "<2.0" [tool.pixi.environments] -default = { features = ["mm", "fe", "examples", "dev", "docs", "pydantic-2"] } +default = { features = ["mm", "fe", "examples", "dev", "docs", "pydantic-2", "openeye"] } +ambertools = { features = ["mm", "fe", "examples", "dev", "docs", "pydantic-2", "ambertools"] } +# we get rid of examples here until smirnoff-plugins can be installed without ambertools +# we also get rid of fe as absolv also installs ambertools +openeye = { features = ["mm", "dev", "docs", "pydantic-2", "openeye"] } 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"] } From 939f2c855d1ccb8fff902109395f2d6244879b42 Mon Sep 17 00:00:00 2001 From: Lily Wang Date: Fri, 20 Feb 2026 15:53:23 +1100 Subject: [PATCH 15/31] rm accidental vscode --- .vscode/settings.json | 5 ----- 1 file changed, 5 deletions(-) delete mode 100644 .vscode/settings.json diff --git a/.vscode/settings.json b/.vscode/settings.json deleted file mode 100644 index a8c2003..0000000 --- a/.vscode/settings.json +++ /dev/null @@ -1,5 +0,0 @@ -{ - "python-envs.defaultEnvManager": "ms-python.python:conda", - "python-envs.defaultPackageManager": "ms-python.python:conda", - "python-envs.pythonProjects": [] -} \ No newline at end of file From 4b875126859bbbab5658d866e2ffe952aa9703f2 Mon Sep 17 00:00:00 2001 From: Lily Wang Date: Fri, 20 Feb 2026 16:07:24 +1100 Subject: [PATCH 16/31] fix precommit --- smee/tests/convertors/openff/test_nonbonded.py | 4 +--- smee/tests/convertors/openmm/test_openmm.py | 4 +--- 2 files changed, 2 insertions(+), 6 deletions(-) diff --git a/smee/tests/convertors/openff/test_nonbonded.py b/smee/tests/convertors/openff/test_nonbonded.py index 58f2276..d6d977d 100644 --- a/smee/tests/convertors/openff/test_nonbonded.py +++ b/smee/tests/convertors/openff/test_nonbonded.py @@ -16,9 +16,7 @@ convert_vdw, ) -SMIRNOFF_PLUGINS_AVAILABLE = ( - importlib.util.find_spec("smirnoff_plugins") is not None -) +SMIRNOFF_PLUGINS_AVAILABLE = importlib.util.find_spec("smirnoff_plugins") is not None def test_convert_electrostatics_am1bcc(ethanol, ethanol_interchange): diff --git a/smee/tests/convertors/openmm/test_openmm.py b/smee/tests/convertors/openmm/test_openmm.py index 8a16ff8..1609e9a 100644 --- a/smee/tests/convertors/openmm/test_openmm.py +++ b/smee/tests/convertors/openmm/test_openmm.py @@ -19,9 +19,7 @@ create_openmm_system, ) -SMIRNOFF_PLUGINS_AVAILABLE = ( - importlib.util.find_spec("smirnoff_plugins") is not None -) +SMIRNOFF_PLUGINS_AVAILABLE = importlib.util.find_spec("smirnoff_plugins") is not None def _compute_energy( From 263ad72e7a7e4ad2100f6f51db24c4f0d2549b1d Mon Sep 17 00:00:00 2001 From: Lily Wang Date: Fri, 20 Feb 2026 16:11:39 +1100 Subject: [PATCH 17/31] update all --- .github/workflows/ci.yaml | 2 +- smee/tests/convertors/openff/test_nonbonded.py | 11 +++++++---- smee/tests/convertors/openff/test_openff.py | 2 +- 3 files changed, 9 insertions(+), 6 deletions(-) diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml index 066d673..6c82fba 100644 --- a/.github/workflows/ci.yaml +++ b/.github/workflows/ci.yaml @@ -22,7 +22,7 @@ jobs: test-matrix: env: OE_LICENSE: ${{ github.workspace }}/oe_license.txt - + needs: pre-commit strategy: matrix: diff --git a/smee/tests/convertors/openff/test_nonbonded.py b/smee/tests/convertors/openff/test_nonbonded.py index d6d977d..2a00bbe 100644 --- a/smee/tests/convertors/openff/test_nonbonded.py +++ b/smee/tests/convertors/openff/test_nonbonded.py @@ -94,7 +94,7 @@ def test_convert_electrostatics_v_site(toolkit_registry_rdkit_first): interchange = force_field.create_interchange( molecule.to_topology(), toolkit_registry=toolkit_registry_rdkit_first, - allow_nonintegral_charges=True + allow_nonintegral_charges=True, ) charge_collection = interchange.collections["Electrostatics"] @@ -179,7 +179,7 @@ def test_convert_electrostatics_tip4p(toolkit_registry_rdkit_first): interchange = force_field.create_interchange( molecule.to_topology(), toolkit_registry=toolkit_registry_rdkit_first, - allow_nonintegral_charges=True + allow_nonintegral_charges=True, ) tensor_top: smee.TensorTopology @@ -224,7 +224,8 @@ def test_convert_bci_and_vsite(toolkit_registry_rdkit_first): mol.assign_partial_charges(charge_handler.partial_charge_method) interchange = ff_off.create_interchange( - mol.to_topology(), toolkit_registry=toolkit_registry_rdkit_first, + mol.to_topology(), + toolkit_registry=toolkit_registry_rdkit_first, ) expected_charges = [ @@ -302,6 +303,7 @@ def test_convert_vdw(ethanol, ethanol_interchange): assert potential.type == "vdW" assert potential.fn == smee.EnergyFn.VDW_LJ + @pytest.mark.skipif( not SMIRNOFF_PLUGINS_AVAILABLE, reason="Requires SMIRNOFF plugins to be installed.", @@ -312,7 +314,8 @@ def test_convert_dexp(ethanol, test_data_dir, toolkit_registry_rdkit_first): ) interchange = ff.create_interchange( - ethanol.to_topology(), toolkit_registry=toolkit_registry_rdkit_first, + ethanol.to_topology(), + toolkit_registry=toolkit_registry_rdkit_first, ) vdw_collection = interchange.collections["DoubleExponential"] diff --git a/smee/tests/convertors/openff/test_openff.py b/smee/tests/convertors/openff/test_openff.py index 8c23d2d..955e08f 100644 --- a/smee/tests/convertors/openff/test_openff.py +++ b/smee/tests/convertors/openff/test_openff.py @@ -191,7 +191,7 @@ def test_convert_interchange_multiple( ethanol_interchange, formaldehyde_conformer, formaldehyde_interchange, - toolkit_registry_rdkit_first + toolkit_registry_rdkit_first, ): with toolkit_registry_manager(toolkit_registry_rdkit_first): force_field, topologies = convert_interchange( From 15f3df0fc02402720ef88bea86fb6fd035f657a8 Mon Sep 17 00:00:00 2001 From: Lily Wang Date: Fri, 20 Feb 2026 16:15:09 +1100 Subject: [PATCH 18/31] don't lock env --- .github/workflows/ci.yaml | 1 + 1 file changed, 1 insertion(+) diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml index 6c82fba..d94cd43 100644 --- a/.github/workflows/ci.yaml +++ b/.github/workflows/ci.yaml @@ -46,6 +46,7 @@ jobs: with: pixi-version: v0.62.2 cache: true + locked: false environments: ${{ matrix.pixi-environment }} - name: Run tests From 42bfbd057d53161d3b38dc6c03ad1e2450f76c9d Mon Sep 17 00:00:00 2001 From: Lily Wang Date: Fri, 20 Feb 2026 21:20:11 +1100 Subject: [PATCH 19/31] update lock files for new envs --- .github/workflows/ci.yaml | 4 +- pixi.lock | 4740 ++++++++++++++++++++++--------------- 2 files changed, 2876 insertions(+), 1868 deletions(-) diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml index d94cd43..1a6de2a 100644 --- a/.github/workflows/ci.yaml +++ b/.github/workflows/ci.yaml @@ -46,7 +46,9 @@ jobs: with: pixi-version: v0.62.2 cache: true - locked: false + # we use locked installs on macos-latest + # to avoid cross-platform resolution issues with cuda + locked: ${{ matrix.os == 'macos-latest' }} environments: ${{ matrix.pixi-environment }} - name: Run tests diff --git a/pixi.lock b/pixi.lock index c3d25a4..846ae0f 100644 --- a/pixi.lock +++ b/pixi.lock @@ -1,6 +1,6 @@ version: 6 environments: - cu12: + ambertools: channels: - url: https://conda.anaconda.org/conda-forge/ indexes: @@ -23,22 +23,21 @@ environments: - 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- pkg:pypi/ruff?source=compressed-mapping - size: 8357018 - timestamp: 1770954744394 + - pkg:pypi/ruff?source=hash-mapping + size: 8415205 + timestamp: 1771570140500 - conda: https://conda.anaconda.org/conda-forge/linux-64/s2n-1.5.11-h072c03f_0.conda sha256: cfdd98c8f9a1e5b6f9abce5dac6d590cc9fe541a08466c9e4a26f90e00b569e3 md5: 5e8060d52f676a40edef0006a75c718f @@ -14185,24 +14179,9 @@ packages: timestamp: 1756274982526 - pypi: ./ name: smee - version: 0.16.3.dev25+g15f3df0fc.d20260220 - sha256: bf4f94a605c190ce420e0ec274ed49fa787a567b7076a2fc11e3a50ff88c85c2 + version: 0.16.3.dev26+g42bfbd057.d20260220 + sha256: 471feb3258fd5dd9bf801460e3b8f71cf63c99e004674d239b73550d2fccc19b requires_python: '>=3.10' -- conda: https://conda.anaconda.org/conda-forge/noarch/smirnoff-plugins-2024.07.0-pyhd8ed1ab_0.conda - sha256: 80d84a017e54e46bd72da2442a8003be2ac6c58e46189897456dbff160985eea - md5: 997a62b917f1a9116d29ad6621b5a6d8 - depends: - - numpy - - openff-interchange-base >=0.3.27 - - openff-toolkit-base >=0.16 - - openmm - - python >=3.9 - license: MIT - license_family: MIT - purls: - - pkg:pypi/smirnoff-plugins?source=hash-mapping - size: 39001 - timestamp: 1720531760818 - conda: https://conda.anaconda.org/conda-forge/noarch/smirnoff-plugins-2024.07.0-pyhd8ed1ab_1.conda sha256: b44b42b37dee3b39b5bb4cf1a2a05c2c2e8995e2a76eaaae68b9109e88f4769b md5: ae53a0b87e6dadc08078b96b7679acd7 @@ -14839,6 +14818,7 @@ packages: - filelock >=3.24.2,<4 - python license: MIT + license_family: MIT purls: - pkg:pypi/virtualenv?source=compressed-mapping size: 4654186 diff --git a/pyproject.toml b/pyproject.toml index 6bccb14..696e642 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -60,6 +60,7 @@ pip = "*" openff-units = "*" openff-toolkit-base = ">=0.9.2" openff-interchange-base = ">=0.3.17" +openff-models = "*" nnpops = "*" pydantic-units = "*" networkx = "*" From ece87fb1e1980fd308a794c33a15958042b941c9 Mon Sep 17 00:00:00 2001 From: Lily Wang Date: Mon, 23 Feb 2026 16:44:52 +1100 Subject: [PATCH 21/31] ruff --- smee/mm/_reporters.py | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/smee/mm/_reporters.py b/smee/mm/_reporters.py index 9d51bca..318cea8 100644 --- a/smee/mm/_reporters.py +++ b/smee/mm/_reporters.py @@ -5,7 +5,6 @@ import os import typing -import msgpack import numpy import openmm.app import openmm.unit @@ -72,6 +71,8 @@ def describeNextReport(self, simulation: openmm.app.Simulation): return steps, True, False, False, True def report(self, simulation: openmm.app.Simulation, state: openmm.State): + import msgpack + potential_energy = state.getPotentialEnergy() kinetic_energy = state.getKineticEnergy() @@ -107,6 +108,7 @@ def unpack_frames( file: typing.BinaryIO, ) -> typing.Generator[tuple[torch.Tensor, torch.Tensor, float], None, None]: """Unpack frames saved by a ``TensorReporter``.""" + import msgpack unpacker = msgpack.Unpacker(file, object_hook=_decoder) From ba82df1a071c3d3cbe5237403b7c05b90a421c27 Mon Sep 17 00:00:00 2001 From: Lily Wang <31115101+lilyminium@users.noreply.github.com> Date: Tue, 3 Mar 2026 16:05:49 +1100 Subject: [PATCH 22/31] Update .github/workflows/ci.yaml Co-authored-by: Josh A. Mitchell --- .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 1a6de2a..7394511 100644 --- a/.github/workflows/ci.yaml +++ b/.github/workflows/ci.yaml @@ -44,7 +44,7 @@ jobs: - name: Setup pixi uses: prefix-dev/setup-pixi@v0.9.3 with: - pixi-version: v0.62.2 + pixi-version: v0.64.0 cache: true # we use locked installs on macos-latest # to avoid cross-platform resolution issues with cuda From 94ec27c7281c350d78e8b604ce777bc4ed8c40d7 Mon Sep 17 00:00:00 2001 From: Lily Wang Date: Tue, 3 Mar 2026 16:07:05 +1100 Subject: [PATCH 23/31] try solving mac again --- .github/workflows/ci.yaml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml index 7394511..8fd9333 100644 --- a/.github/workflows/ci.yaml +++ b/.github/workflows/ci.yaml @@ -44,11 +44,11 @@ jobs: - name: Setup pixi uses: prefix-dev/setup-pixi@v0.9.3 with: - pixi-version: v0.64.0 + pixi-version: v0.62.2 cache: true # we use locked installs on macos-latest # to avoid cross-platform resolution issues with cuda - locked: ${{ matrix.os == 'macos-latest' }} + locked: false environments: ${{ matrix.pixi-environment }} - name: Run tests From 9aea28c7e03054a866d58884b450fd6e7abe25e9 Mon Sep 17 00:00:00 2001 From: Lily Wang Date: Tue, 3 Mar 2026 16:07:13 +1100 Subject: [PATCH 24/31] rm ambertools from dev --- pyproject.toml | 1 - 1 file changed, 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 696e642..a1948ac 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -103,7 +103,6 @@ nglview = "*" smirnoff-plugins = "*" [tool.pixi.feature.dev.dependencies] -ambertools = "*" scipy = "*" setuptools_scm = ">=8" pre-commit = "*" From d7ce999ffac3c1edf6bf2e90c4af2e6f79abafa5 Mon Sep 17 00:00:00 2001 From: Lily Wang Date: Tue, 3 Mar 2026 19:33:53 +1100 Subject: [PATCH 25/31] switch to 2.3 --- smee/tests/convertors/openmm/test_ff.py | 4 ++-- smee/tests/convertors/openmm/test_openmm.py | 8 ++++---- smee/tests/potentials/test_potentials.py | 2 +- 3 files changed, 7 insertions(+), 7 deletions(-) diff --git a/smee/tests/convertors/openmm/test_ff.py b/smee/tests/convertors/openmm/test_ff.py index ac5dccd..eaea104 100644 --- a/smee/tests/convertors/openmm/test_ff.py +++ b/smee/tests/convertors/openmm/test_ff.py @@ -33,9 +33,9 @@ def compute_v_site_coords( @pytest.mark.parametrize("smiles", ["CO", "C=O", "Oc1ccccc1"]) def test_convert_to_openmm_ffxml(tmp_cwd, with_constraints, smiles): off_ff = openff.toolkit.ForceField( - "openff-2.0.0.offxml" + "openff-2.3.0.offxml" if with_constraints - else "openff_unconstrained-2.0.0.offxml" + else "openff_unconstrained-2.3.0.offxml" ) off_mol = openff.toolkit.Molecule.from_smiles(smiles) diff --git a/smee/tests/convertors/openmm/test_openmm.py b/smee/tests/convertors/openmm/test_openmm.py index 1609e9a..10647ad 100644 --- a/smee/tests/convertors/openmm/test_openmm.py +++ b/smee/tests/convertors/openmm/test_openmm.py @@ -159,9 +159,9 @@ def test_convert_to_openmm_system_vacuum(with_constraints): coords = coords * openmm.unit.angstrom force_field = openff.toolkit.ForceField( - "openff-2.0.0.offxml" + "openff-2.3.0.offxml" if with_constraints - else "openff_unconstrained-2.0.0.offxml" + else "openff_unconstrained-2.3.0.offxml" ) interchange = openff.interchange.Interchange.from_smirnoff( force_field, mol.to_topology() @@ -175,9 +175,9 @@ def test_convert_to_openmm_system_vacuum(with_constraints): @pytest.mark.parametrize("with_constraints", [True, False]) def test_convert_to_openmm_system_periodic(with_constraints): ff = openff.toolkit.ForceField( - "openff-2.0.0.offxml" + "openff-2.3.0.offxml" if with_constraints - else "openff_unconstrained-2.0.0.offxml" + else "openff_unconstrained-2.3.0.offxml" ) top = openff.toolkit.Topology() diff --git a/smee/tests/potentials/test_potentials.py b/smee/tests/potentials/test_potentials.py index 31a6f0e..b7417e1 100644 --- a/smee/tests/potentials/test_potentials.py +++ b/smee/tests/potentials/test_potentials.py @@ -154,7 +154,7 @@ def test_compute_energy(precision, smiles: str): conformer += torch.randn((molecule.n_atoms, 1)) * 0.25 interchange = openff.interchange.Interchange.from_smirnoff( - openff.toolkit.ForceField("openff_unconstrained-2.0.0.offxml"), + openff.toolkit.ForceField("openff_unconstrained-2.3.0.offxml"), molecule.to_topology(), ) tensor_ff, [tensor_top] = smee.converters.convert_interchange(interchange) From 92b610a4bc6c146dd5db5a9a5d4f71d0370baf15 Mon Sep 17 00:00:00 2001 From: Lily Wang Date: Tue, 3 Mar 2026 19:34:02 +1100 Subject: [PATCH 26/31] add nagl --- pixi.lock | 2939 +++++++++++++++++++++++++++++++----------------- pyproject.toml | 11 +- 2 files changed, 1900 insertions(+), 1050 deletions(-) diff --git a/pixi.lock b/pixi.lock index b617111..f589aba 100644 --- a/pixi.lock +++ b/pixi.lock @@ -22,7 +22,7 @@ environments: - 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"openff-2.3.0.offxml" + "openff-2.0.0.offxml" if with_constraints - else "openff_unconstrained-2.3.0.offxml" + else "openff_unconstrained-2.0.0.offxml" ) off_mol = openff.toolkit.Molecule.from_smiles(smiles) diff --git a/smee/tests/convertors/openmm/test_openmm.py b/smee/tests/convertors/openmm/test_openmm.py index 10647ad..1609e9a 100644 --- a/smee/tests/convertors/openmm/test_openmm.py +++ b/smee/tests/convertors/openmm/test_openmm.py @@ -159,9 +159,9 @@ def test_convert_to_openmm_system_vacuum(with_constraints): coords = coords * openmm.unit.angstrom force_field = openff.toolkit.ForceField( - "openff-2.3.0.offxml" + "openff-2.0.0.offxml" if with_constraints - else "openff_unconstrained-2.3.0.offxml" + else "openff_unconstrained-2.0.0.offxml" ) interchange = openff.interchange.Interchange.from_smirnoff( force_field, mol.to_topology() @@ -175,9 +175,9 @@ def test_convert_to_openmm_system_vacuum(with_constraints): @pytest.mark.parametrize("with_constraints", [True, False]) def test_convert_to_openmm_system_periodic(with_constraints): ff = openff.toolkit.ForceField( - "openff-2.3.0.offxml" + "openff-2.0.0.offxml" if with_constraints - else "openff_unconstrained-2.3.0.offxml" + else "openff_unconstrained-2.0.0.offxml" ) top = openff.toolkit.Topology() diff --git a/smee/tests/potentials/test_potentials.py b/smee/tests/potentials/test_potentials.py index b7417e1..31a6f0e 100644 --- a/smee/tests/potentials/test_potentials.py +++ b/smee/tests/potentials/test_potentials.py @@ -154,7 +154,7 @@ def test_compute_energy(precision, smiles: str): conformer += torch.randn((molecule.n_atoms, 1)) * 0.25 interchange = openff.interchange.Interchange.from_smirnoff( - openff.toolkit.ForceField("openff_unconstrained-2.3.0.offxml"), + openff.toolkit.ForceField("openff_unconstrained-2.0.0.offxml"), molecule.to_topology(), ) tensor_ff, [tensor_top] = smee.converters.convert_interchange(interchange) From 93e0c2da6a8ae5cb9aac63585c367f2019f876c8 Mon Sep 17 00:00:00 2001 From: Lily Wang Date: Tue, 3 Mar 2026 20:07:57 +1100 Subject: [PATCH 31/31] give up on nagl charges --- pixi.lock | 2274 ++++++++++++++++++++++++++++++++---------------- pyproject.toml | 6 +- 2 files changed, 1549 insertions(+), 731 deletions(-) diff --git a/pixi.lock b/pixi.lock index b617111..44ada91 100644 --- a/pixi.lock +++ b/pixi.lock @@ -22,7 +22,7 @@ environments: - 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