diff --git a/README.md b/README.md index 5820d29..67d8223 100644 --- a/README.md +++ b/README.md @@ -3,6 +3,7 @@ openfe-gromacs [//]: # (Badges) [![GitHub Actions Build Status](https://github.com/OpenFreeEnergy/openfe-gromacs/workflows/CI/badge.svg)](https://github.com/OpenFreeEnergy/openfe-gromacs/actions?query=workflow%3ACI) [![codecov](https://codecov.io/gh/OpenFreeEnergy/openfe-gromacs/branch/main/graph/badge.svg)](https://codecov.io/gh/OpenFreeEnergy/openfe-gromacs/branch/main) +[![documentation](https://readthedocs.org/projects/openfe-gromacs/badge/?version=latest)](https://openfe-gromacs.readthedocs.io/en/latest/?badge=latest) Gromacs-based protocols for Open Free Energy diff --git a/openfe_gromacs/protocols/gromacs_md/md_methods.py b/openfe_gromacs/protocols/gromacs_md/md_methods.py index 9ba71bf..9d4efa2 100644 --- a/openfe_gromacs/protocols/gromacs_md/md_methods.py +++ b/openfe_gromacs/protocols/gromacs_md/md_methods.py @@ -25,11 +25,9 @@ from gufe import ChemicalSystem, SmallMoleculeComponent, settings from openfe.protocols.openmm_utils import ( charge_generation, - settings_validation, system_creation, system_validation, ) -from openfe.protocols.openmm_utils.omm_settings import BasePartialChargeSettings from openfe.utils import log_system_probe, without_oechem_backend from openff.interchange import Interchange from openff.toolkit.topology import Molecule as OFFMolecule diff --git a/openfe_gromacs/tests/protocols/conftest.py b/openfe_gromacs/tests/protocols/conftest.py index ac783c2..b2caaa8 100644 --- a/openfe_gromacs/tests/protocols/conftest.py +++ b/openfe_gromacs/tests/protocols/conftest.py @@ -9,8 +9,6 @@ from rdkit import Chem from rdkit.Geometry import Point3D -import openfe_gromacs - @pytest.fixture def benzene_vacuum_system(benzene_modifications): diff --git a/openfe_gromacs/tests/protocols/test_gromacs_md.py b/openfe_gromacs/tests/protocols/test_gromacs_md.py index feca017..8db15ff 100644 --- a/openfe_gromacs/tests/protocols/test_gromacs_md.py +++ b/openfe_gromacs/tests/protocols/test_gromacs_md.py @@ -45,7 +45,8 @@ def test_serialize_protocol(): def test_create_independent_repeat_ids(benzene_system): # if we create two dags each with 3 repeats, they should give 6 repeat_ids - # this allows multiple DAGs in flight for one Transformation that don't clash on gather + # this allows multiple DAGs in flight for one Transformation that don't + # clash on gather settings = GromacsMDProtocol.default_settings() # Default protocol is 1 repeat, change to 3 repeats settings.protocol_repeats = 3 diff --git a/openfe_gromacs/tests/protocols/test_md_settings.py b/openfe_gromacs/tests/protocols/test_md_settings.py index b436423..90f540a 100644 --- a/openfe_gromacs/tests/protocols/test_md_settings.py +++ b/openfe_gromacs/tests/protocols/test_md_settings.py @@ -1,19 +1,9 @@ # This code is part of OpenFE and is licensed under the MIT license. # For details, see https://github.com/OpenFreeEnergy/openfe-gromacs -import json -import pathlib -from unittest import mock - -import gufe import pytest from openff.units import unit -import openfe_gromacs -from openfe_gromacs.protocols.gromacs_md.md_methods import ( - GromacsMDProtocol, - GromacsMDProtocolResult, - GromacsMDSetupUnit, -) +from openfe_gromacs.protocols.gromacs_md.md_methods import GromacsMDProtocol def test_settings_pos_or_zero_error(): diff --git a/pyproject.toml b/pyproject.toml index f5bf958..9e446bd 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -97,6 +97,15 @@ omit = [ [tool.flake8] max-line-length = 88 extend-ignore = ['E203',] +per-file-ignores = [ + '__init__.py:F401', +] +builtins = [ + "nanometer", + "picosecond", + "kelvin", + "bar", +] [tool.isort] profile = "black"