diff --git a/openforcefields/__init__.py b/openforcefields/__init__.py index a1c0256..2abbd20 100644 --- a/openforcefields/__init__.py +++ b/openforcefields/__init__.py @@ -1,6 +1,7 @@ """ OpenFF Force fields """ + from openforcefields.openforcefields import get_forcefield_dirs_paths from . import _version diff --git a/openforcefields/openforcefields.py b/openforcefields/openforcefields.py index 5bf06df..e3f5a6f 100644 --- a/openforcefields/openforcefields.py +++ b/openforcefields/openforcefields.py @@ -6,6 +6,7 @@ files. """ + from importlib.resources import files diff --git a/scripts/write_opc.py b/scripts/write_opc.py index 5528e51..09f16a0 100644 --- a/scripts/write_opc.py +++ b/scripts/write_opc.py @@ -5,6 +5,7 @@ Water hydrogen charge from $AMBERHOME/dat/leap/lib/solvents.lib Ion Lennard-Jones parameters from $AMBERHOME/dat/leap/parm/frcmod.ionslm_126_opc3 """ + from pathlib import Path import pandas diff --git a/scripts/write_opc3.py b/scripts/write_opc3.py index 6adb094..65cd549 100644 --- a/scripts/write_opc3.py +++ b/scripts/write_opc3.py @@ -5,6 +5,7 @@ Water hydrogen charge from $AMBERHOME/dat/leap/lib/solvents.lib Ion Lennard-Jones parameters from $AMBERHOME/dat/leap/parm/frcmod.ionslm_126_opc3 """ + from pathlib import Path import pandas diff --git a/scripts/write_tip3p_fb.py b/scripts/write_tip3p_fb.py index 54bb33d..abb6330 100644 --- a/scripts/write_tip3p_fb.py +++ b/scripts/write_tip3p_fb.py @@ -3,6 +3,7 @@ https://github.com/pandegroup/tip3p-tip4p-fb/blob/master/OpenMM/tip3p-fb/tip3p-fb.xml Ion Lennard-Jones parameters from $AMBERHOME/dat/leap/parm/frcmod.ionslm_126_fb3 """ + from pathlib import Path import pandas diff --git a/scripts/write_tip4p_ew.py b/scripts/write_tip4p_ew.py index f2ed779..6ad58af 100644 --- a/scripts/write_tip4p_ew.py +++ b/scripts/write_tip4p_ew.py @@ -2,6 +2,7 @@ Write TIP3P-EW parameters into a SMIRNOFF force field. Based on https://github.com/openmm/openmm/blob/116aed3927066b0a53eba929110d73f3daew64bd/wrappers/python/openmm/app/data/tip4pew.xml """ + from pathlib import Path from openff.toolkit.typing.engines.smirnoff.forcefield import ForceField diff --git a/scripts/write_tip4p_fb.py b/scripts/write_tip4p_fb.py index 534d17e..e3e2212 100644 --- a/scripts/write_tip4p_fb.py +++ b/scripts/write_tip4p_fb.py @@ -3,6 +3,7 @@ https://github.com/pandegroup/tip3p-tip4p-fb/blob/master/OpenMM/tip4p-fb/tip4p-fb.xml Ion Lennard-Jones parameters from $AMBERHOME/dat/leap/parm/frcmod.ionslm_126_fb4 """ + from pathlib import Path import pandas diff --git a/scripts/write_tip5p.py b/scripts/write_tip5p.py index 5465af4..848533d 100644 --- a/scripts/write_tip5p.py +++ b/scripts/write_tip5p.py @@ -2,6 +2,7 @@ Write TIP5P parameters into a SMIRNOFF force field. Based on https://docs.lammps.org/Howto_tip5p.html """ + from pathlib import Path from openff.toolkit.typing.engines.smirnoff.forcefield import ForceField diff --git a/setup.py b/setup.py index 791d240..4269bd0 100644 --- a/setup.py +++ b/setup.py @@ -1,6 +1,7 @@ """ openff-forcefields """ + from setuptools import setup import versioneer