README.md
setup.py
./__init__.py
./plams_defaults
./core/__init__.py
./core/basejob.py
./core/errors.py
./core/functions.py
./core/jobmanager.py
./core/jobrunner.py
./core/private.py
./core/results.py
./core/settings.py
./examples/BasisSetBenchmark.py
./examples/ChargeTransferIntegralsADF.py
./examples/ExcitationsWorkflow.py
./examples/He2DissociationCurve.py
./examples/ManyJobsInParallel.py
./examples/ReorganizationEnergy.py
./examples/TuningRangeSeparation.py
./examples/WaterOptimization.py
./interfaces/__init__.py
./interfaces/adfsuite/__init__.py
./interfaces/adfsuite/adf.py
./interfaces/adfsuite/ams.py
./interfaces/adfsuite/amsanalysis.py
./interfaces/adfsuite/amspipeerror.py
./interfaces/adfsuite/amsworker.py
./interfaces/adfsuite/band.py
./interfaces/adfsuite/crs.py
./interfaces/adfsuite/densf.py
./interfaces/adfsuite/dftb.py
./interfaces/adfsuite/fcf.py
./interfaces/adfsuite/mopac.py
./interfaces/adfsuite/reaxff.py
./interfaces/adfsuite/scmjob.py
./interfaces/adfsuite/uff.py
./interfaces/adfsuite/unifac.py
./interfaces/molecule/__init__.py
./interfaces/molecule/ase.py
./interfaces/molecule/rdkit.py
./interfaces/thirdparty/__init__.py
./interfaces/thirdparty/cp2k.py
./interfaces/thirdparty/crystal.py
./interfaces/thirdparty/dftbplus.py
./interfaces/thirdparty/dirac.py
./interfaces/thirdparty/gamess.py
./interfaces/thirdparty/orca.py
./mol/__init__.py
./mol/atom.py
./mol/bond.py
./mol/identify.py
./mol/molecule.py
./mol/pdbtools.py
./recipes/__init__.py
./recipes/adffragment.py
./recipes/adfnbo.py
./recipes/ams_crs.py
./recipes/counterpoise.py
./recipes/cshadf.py
./recipes/global_minimum.py
./recipes/molecule_gun.py
./recipes/numgrad.py
./recipes/numhess.py
./recipes/reorganization_energy.py
./recipes/vibration.py
./tools/__init__.py
./tools/converters.py
./tools/geometry.py
./tools/kftools.py
./tools/periodic_table.py
./tools/reaction_energies.py
./tools/units.py
./trajectories/__init__.py
./trajectories/dcdfile.py
./trajectories/rkffile.py
./trajectories/rkfhistoryfile.py
./trajectories/trajectory.py
./trajectories/trajectoryfile.py
./trajectories/xyzfile.py
./trajectories/xyzhistoryfile.py
plams.egg-info/PKG-INFO
plams.egg-info/SOURCES.txt
plams.egg-info/dependency_links.txt
plams.egg-info/requires.txt
plams.egg-info/top_level.txt
scripts/plams