PyPI project
acellera-openff-interchange
5 indexed releases ยท newest sdist 0.5.3 with 204 indexed members
Files in 0.5.3 acellera_openff_interchange-0.5.3.tar.gz
- benchmarks/large-peg.py
- benchmarks/ligand-in-water.py
- benchmarks/mixed-solvent.py
- benchmarks/protein-in-water.py
- benchmarks/summarize.py
- devtools/scripts/molecule-regressions.py
- docs/conf.py
- openff/interchange/__init__.py
- openff/interchange/_annotations.py
- openff/interchange/_experimental.py
- openff/interchange/_tests/__init__.py
- openff/interchange/_tests/_gromacs.py
- openff/interchange/_tests/_openmm.py
- openff/interchange/_tests/conftest.py
- openff/interchange/_tests/data/smi_to_sdf.py
- openff/interchange/_tests/data/trim_drug_bank.py
- openff/interchange/_tests/energy_tests/__init__.py
- openff/interchange/_tests/energy_tests/components/__init__.py
- openff/interchange/_tests/energy_tests/components/test_mdconfig.py
- openff/interchange/_tests/energy_tests/components/test_smirnoff.py
- openff/interchange/_tests/energy_tests/interop/amber/__init__.py
- openff/interchange/_tests/energy_tests/interop/amber/test_energies.py
- openff/interchange/_tests/energy_tests/smirnoff/__init__.py
- openff/interchange/_tests/energy_tests/smirnoff/test_base.py
- openff/interchange/_tests/energy_tests/test_energies.py
- openff/interchange/_tests/interoperability_tests/__init__.py
- openff/interchange/_tests/interoperability_tests/components/__init__.py
- openff/interchange/_tests/interoperability_tests/components/interchange/__init__.py
- openff/interchange/_tests/interoperability_tests/components/interchange/test_combine.py
- openff/interchange/_tests/interoperability_tests/components/test_packmol.py
- openff/interchange/_tests/interoperability_tests/gromacs/__init__.py
- openff/interchange/_tests/interoperability_tests/gromacs/test_systems.py
- openff/interchange/_tests/interoperability_tests/internal/__init__.py
- openff/interchange/_tests/interoperability_tests/internal/test_amber.py
- openff/interchange/_tests/interoperability_tests/internal/test_gromacs.py
- openff/interchange/_tests/interoperability_tests/lammps/export/__init__.py
- openff/interchange/_tests/interoperability_tests/serialization/test_json_roundtrips.py
- openff/interchange/_tests/interoperability_tests/test_openmm.py
- openff/interchange/_tests/regression_tests/components/test_interchange.py
- openff/interchange/_tests/regression_tests/test_version.py
- openff/interchange/_tests/test_deprecations.py
- openff/interchange/_tests/test_issues.py
- openff/interchange/_tests/unit_tests/__init__.py
- openff/interchange/_tests/unit_tests/common/__init__.py
- openff/interchange/_tests/unit_tests/common/test_nonbonded.py
- openff/interchange/_tests/unit_tests/common/test_positions.py
- openff/interchange/_tests/unit_tests/common/test_topology.py
- openff/interchange/_tests/unit_tests/components/__init__.py
- openff/interchange/_tests/unit_tests/components/test_foyer.py
- openff/interchange/_tests/unit_tests/components/test_interchange.py
- openff/interchange/_tests/unit_tests/components/test_mbuild.py
- openff/interchange/_tests/unit_tests/components/test_mdconfig.py
- openff/interchange/_tests/unit_tests/components/test_packmol.py
- openff/interchange/_tests/unit_tests/components/test_potentials.py
- openff/interchange/_tests/unit_tests/components/test_toolkit.py
- openff/interchange/_tests/unit_tests/conftest.py
- openff/interchange/_tests/unit_tests/drivers/__init__.py
- openff/interchange/_tests/unit_tests/drivers/conftest.py
- openff/interchange/_tests/unit_tests/drivers/test_all.py
- openff/interchange/_tests/unit_tests/drivers/test_amber.py
- openff/interchange/_tests/unit_tests/drivers/test_gromacs.py
- openff/interchange/_tests/unit_tests/drivers/test_lammps.py
- openff/interchange/_tests/unit_tests/drivers/test_openmm.py
- openff/interchange/_tests/unit_tests/drivers/test_report.py
- openff/interchange/_tests/unit_tests/interop/__init__.py
- openff/interchange/_tests/unit_tests/interop/amber/__init__.py
- openff/interchange/_tests/unit_tests/interop/amber/export/__init__.py
- openff/interchange/_tests/unit_tests/interop/amber/export/test_export.py
- openff/interchange/_tests/unit_tests/interop/gromacs/__init__.py
- openff/interchange/_tests/unit_tests/interop/gromacs/_import/__init__.py
- openff/interchange/_tests/unit_tests/interop/gromacs/_import/test_from_files.py
- openff/interchange/_tests/unit_tests/interop/gromacs/_import/test_interchange.py
- openff/interchange/_tests/unit_tests/interop/gromacs/_import/test_topology.py
- openff/interchange/_tests/unit_tests/interop/gromacs/export/__init__.py
- openff/interchange/_tests/unit_tests/interop/gromacs/export/test_export.py
- openff/interchange/_tests/unit_tests/interop/gromacs/export/test_hmr.py
- openff/interchange/_tests/unit_tests/interop/gromacs/export/test_virtual_sites.py
- openff/interchange/_tests/unit_tests/interop/gromacs/models/__init__.py
- openff/interchange/_tests/unit_tests/interop/gromacs/models/test_models.py
- openff/interchange/_tests/unit_tests/interop/gromacs/test_interchange.py
- openff/interchange/_tests/unit_tests/interop/lammps/__init__.py
- openff/interchange/_tests/unit_tests/interop/lammps/export/__init__.py
- openff/interchange/_tests/unit_tests/interop/lammps/export/test_lammps.py
- openff/interchange/_tests/unit_tests/interop/lammps/test_provenance.py
- openff/interchange/_tests/unit_tests/interop/openmm/__init__.py
- openff/interchange/_tests/unit_tests/interop/openmm/_import/__init__.py
- openff/interchange/_tests/unit_tests/interop/openmm/_import/test_compat.py
- openff/interchange/_tests/unit_tests/interop/openmm/_import/test_import.py
- openff/interchange/_tests/unit_tests/interop/openmm/_import/test_virtual_sites.py
- openff/interchange/_tests/unit_tests/interop/openmm/test_constraints.py
- openff/interchange/_tests/unit_tests/interop/openmm/test_hmr.py
- openff/interchange/_tests/unit_tests/interop/openmm/test_nonbonded.py
- openff/interchange/_tests/unit_tests/interop/openmm/test_openmm.py
- openff/interchange/_tests/unit_tests/interop/openmm/test_topology.py
- openff/interchange/_tests/unit_tests/interop/openmm/test_valence.py
- openff/interchange/_tests/unit_tests/interop/openmm/test_virtual_sites.py
- openff/interchange/_tests/unit_tests/interop/test_openmm.py
- openff/interchange/_tests/unit_tests/interop/test_virtual_sites.py
- openff/interchange/_tests/unit_tests/operations/__init__.py
- openff/interchange/_tests/unit_tests/operations/minimize/__init__.py
- openff/interchange/_tests/unit_tests/operations/minimize/test_openmm.py
- openff/interchange/_tests/unit_tests/operations/test_combine.py
- openff/interchange/_tests/unit_tests/plugins/__init__.py
- openff/interchange/_tests/unit_tests/plugins/test_smirnoff_plugins.py
- openff/interchange/_tests/unit_tests/smirnoff/__init__.py
- openff/interchange/_tests/unit_tests/smirnoff/test_base.py
- openff/interchange/_tests/unit_tests/smirnoff/test_charge_assignment_logging.py
- openff/interchange/_tests/unit_tests/smirnoff/test_create.py
- openff/interchange/_tests/unit_tests/smirnoff/test_gbsa.py
- openff/interchange/_tests/unit_tests/smirnoff/test_gromacs.py
- openff/interchange/_tests/unit_tests/smirnoff/test_nonbonded.py
- openff/interchange/_tests/unit_tests/smirnoff/test_valence.py
- openff/interchange/_tests/unit_tests/smirnoff/test_virtual_sites.py
- openff/interchange/_tests/unit_tests/test_annotations.py
- openff/interchange/_tests/unit_tests/test_experimental.py
- openff/interchange/_tests/unit_tests/test_lazy_import.py
- openff/interchange/_tests/unit_tests/test_models.py
- openff/interchange/_tests/unit_tests/test_pydantic.py
- openff/interchange/common/__init__.py
- openff/interchange/common/_nonbonded.py
- openff/interchange/common/_positions.py
- openff/interchange/common/_topology.py
- openff/interchange/common/_valence.py
- openff/interchange/components/__init__.py
- openff/interchange/components/_packmol.py
- openff/interchange/components/_particles.py
- openff/interchange/components/_viz.py
- openff/interchange/components/foyer.py
- openff/interchange/components/interchange.py
- openff/interchange/components/mbuild.py
- openff/interchange/components/mdconfig.py
- openff/interchange/components/nonbonded.py
- openff/interchange/components/potentials.py
- openff/interchange/components/toolkit.py
- openff/interchange/constants.py
- openff/interchange/drivers/__init__.py
- openff/interchange/drivers/all.py
- openff/interchange/drivers/amber.py
- openff/interchange/drivers/gromacs.py
- openff/interchange/drivers/lammps.py
- openff/interchange/drivers/openmm.py
- openff/interchange/drivers/report.py
- openff/interchange/exceptions.py
- openff/interchange/foyer/__init__.py
- openff/interchange/foyer/_base.py
- openff/interchange/foyer/_create.py
- openff/interchange/foyer/_guard.py
- openff/interchange/foyer/_nonbonded.py
- openff/interchange/foyer/_valence.py
- openff/interchange/interop/__init__.py
- openff/interchange/interop/_virtual_sites.py
- openff/interchange/interop/amber/__init__.py
- openff/interchange/interop/amber/export/__init__.py
- openff/interchange/interop/amber/export/_export.py
- openff/interchange/interop/common.py
- openff/interchange/interop/gromacs/__init__.py
- openff/interchange/interop/gromacs/_import/__init__.py
- openff/interchange/interop/gromacs/_import/_import.py
- openff/interchange/interop/gromacs/_import/_topology.py
- openff/interchange/interop/gromacs/_import/combine.py
- openff/interchange/interop/gromacs/_interchange.py
- openff/interchange/interop/gromacs/export/__init__.py
- openff/interchange/interop/gromacs/export/_export.py
- openff/interchange/interop/gromacs/export/_virtual_sites.py
- openff/interchange/interop/gromacs/models/__init__.py
- openff/interchange/interop/gromacs/models/models.py
- openff/interchange/interop/lammps/__init__.py
- openff/interchange/interop/lammps/export/__init__.py
- openff/interchange/interop/lammps/export/export.py
- openff/interchange/interop/lammps/export/provenance.py
- openff/interchange/interop/openmm/__init__.py
- openff/interchange/interop/openmm/_gbsa.py
- openff/interchange/interop/openmm/_import/__init__.py
- openff/interchange/interop/openmm/_import/_import.py
- openff/interchange/interop/openmm/_import/_nonbonded.py
- openff/interchange/interop/openmm/_import/_virtual_sites.py
- openff/interchange/interop/openmm/_import/compat.py
- openff/interchange/interop/openmm/_nonbonded.py
- openff/interchange/interop/openmm/_positions.py
- openff/interchange/interop/openmm/_topology.py
- openff/interchange/interop/openmm/_valence.py
- openff/interchange/interop/openmm/_virtual_sites.py
- openff/interchange/interop/openmm/export/__init__.py
- openff/interchange/models.py
- openff/interchange/operations/__init__.py
- openff/interchange/operations/_combine.py
- openff/interchange/operations/minimize/__init__.py
- openff/interchange/operations/minimize/openmm.py
- openff/interchange/plugins/__init__.py
- openff/interchange/pydantic.py
- openff/interchange/serialization.py
- openff/interchange/smirnoff/__init__.py
- openff/interchange/smirnoff/_base.py
- openff/interchange/smirnoff/_create.py
- openff/interchange/smirnoff/_gbsa.py
- openff/interchange/smirnoff/_gromacs.py
- openff/interchange/smirnoff/_nonbonded.py
- openff/interchange/smirnoff/_valence.py
- openff/interchange/smirnoff/_virtual_sites.py
- openff/interchange/warnings.py
- plugins/nonbonded_plugins/__init__.py
- plugins/nonbonded_plugins/nonbonded.py
- plugins/nonbonded_plugins/virtual_sites.py
- stubs/foyer/__init__.py
Indexed releases
- 0.5.3
acellera_openff_interchange-0.5.3.tar.gz204 members - 0.5.2
acellera_openff_interchange-0.5.2.tar.gz204 members - 0.5.1.post2
acellera_openff_interchange-0.5.1.post2.tar.gz204 members - 0.5.1.post1
acellera_openff_interchange-0.5.1.post1.tar.gz204 members - 0.5.1
acellera_openff_interchange-0.5.1.tar.gz204 members