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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)
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+[![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
 

src/openfe_gromacs/__init__.py

@@ -0,0 +1,21 @@
+from gufe import (
+    AlchemicalNetwork,
+    ChemicalSystem,
+    Component,
+    LigandAtomMapping,
+    NonTransformation,
+    ProteinComponent,
+    SmallMoleculeComponent,
+    SolventComponent,
+    Transformation,
+)
+from gufe.protocols import (
+    Protocol,
+    ProtocolDAG,
+    ProtocolDAGResult,
+    ProtocolResult,
+    ProtocolUnit,
+    ProtocolUnitFailure,
+    ProtocolUnitResult,
+    execute_DAG,
+)

src/openfe_gromacs/protocols/__init__.py

@@ -0,0 +1,2 @@
+# This code is part of OpenFE and is licensed under the MIT license.
+# For details, see https://github.com/OpenFreeEnergy/openfe-gromacs

src/openfe_gromacs/protocols/gromacs_md/__init__.py

@@ -0,0 +1,22 @@
+# This code is part of OpenFE and is licensed under the MIT license.
+# For details, see https://github.com/OpenFreeEnergy/openfe-gromacs
+"""
+Run MD simulation using OpenMM and OpenMMTools.
+
+"""
+
+from .md_methods import (
+    GromacsMDProtocol,
+    GromacsMDProtocolResult,
+    GromacsMDProtocolSettings,
+    GromacsMDRunUnit,
+    GromacsMDSetupUnit,
+)
+
+__all__ = [
+    "GromacsMDProtocol",
+    "GromacsMDProtocolSettings",
+    "GromacsMDProtocolResult",
+    "GromacsMDProtocolUnit",
+    "GromacsMDRunUnit",
+]