working

Author: lukasturcani

docs/source/calculators.rst

@@ -7,6 +7,7 @@ Calculators
   MMFFEnergy <_autosummary/stko.MMFFEnergy>
   UFFEnergy <_autosummary/stko.UFFEnergy>
   OpenBabelEnergy <_autosummary/stko.OpenBabelEnergy>
+  OpenMMEnergy <_autosummary/stko.OpenMMEnergy>
   XTBEnergy <_autosummary/stko.XTBEnergy>
   OrcaEnergy <_autosummary/stko.OrcaEnergy>
   RmsdCalculator <_autosummary/stko.RmsdCalculator>

docs/source/optimizers.rst

@@ -20,6 +20,8 @@ Optimizers
   MMFF <_autosummary/stko.MMFF>
   MetalOptimizer <_autosummary/stko.MetalOptimizer>
   OpenBabel <_autosummary/stko.OpenBabel>
+  OpenMMForceField <_autosummary/stko.OpenMMForceField>
+  OpenMMMD <_autosummary/stko.OpenMMMD>
   GulpUFFOptimizer <_autosummary/stko.GulpUFFOptimizer>
   MacroModelForceField <_autosummary/stko.MacroModelForceField>
   XTB <_autosummary/stko.XTB>

src/stko/__init__.py

@@ -1,10 +1,11 @@
 """Molecular optimisers and property calculators for use with :mod:`stk`."""
 
+import contextlib
+
 from stko import functional_groups, molecule_analysis
 from stko._internal.calculators.extractors.orca_extractor import OrcaExtractor
 from stko._internal.calculators.extractors.xtb_extractor import XTBExtractor
 from stko._internal.calculators.open_babel_calculators import OpenBabelEnergy
-from stko._internal.calculators.openmm_calculators import OpenMMEnergy
 from stko._internal.calculators.orca_calculators import OrcaEnergy
 from stko._internal.calculators.planarity_calculators import (
     PlanarityCalculator,
@@ -69,7 +70,6 @@
     MacroModelMD,
 )
 from stko._internal.optimizers.open_babel import OpenBabel
-from stko._internal.optimizers.openmm import OpenMMForceField, OpenMMMD
 from stko._internal.optimizers.optimizers import (
     NullOptimizer,
     Optimizer,
@@ -114,6 +114,10 @@
     vector_angle,
 )
 
+with contextlib.suppress(ImportError):
+    from stko._internal.calculators.openmm_calculators import OpenMMEnergy
+    from stko._internal.optimizers.openmm import OpenMMForceField, OpenMMMD
+
 MoleculeT = MoleculeT  # noqa: PLW0127
 """Type parameter matching any :class:`stk.Molecule` or subclasses."""