LICENSE.md
README.md
setup.py
./.flake8
./__init__.py
./plams_defaults
./version.py
./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/AMSMDJob.py
./examples/AMSPlumedMD.py
./examples/ASECalculator.py
./examples/BAND_NiO_HubbardU.py
./examples/BasicMDPostanalysis.py
./examples/BasisSetBenchmark.py
./examples/ChargeTransferIntegralsADF.py
./examples/ConformersGeneration.py
./examples/ConvertToAMSRKFTrajectory.py
./examples/CustomASECalculator.py
./examples/ExcitationsWorkflow.py
./examples/He2DissociationCurve.py
./examples/M3GNet.py
./examples/ManyJobsInParallel.py
./examples/MoleculeSubstitution.py
./examples/MoleculesFromRKFTrajectory.py
./examples/MoleculesTable.py
./examples/PackMol.py
./examples/PropertyPrediction.py
./examples/QE_AMS_AFM_HubbardU.py
./examples/ReactionEnergyBenchmark.py
./examples/ReductionOxidationPotentials.py
./examples/ReorganizationEnergy.py
./examples/SellaTransitionStateSearch.py
./examples/TuningRangeSeparation.py
./examples/UseLowestEnergy.py
./examples/WaterOptimization.py
./examples/ams_crs.py
./examples/get_charged_ions.py
./examples/get_hbonds.py
./examples/get_ionic_conductivity.py
./examples/get_irspectrum.py
./examples/get_water_indices.py
./examples/ir_spectrum_from_md.py
./examples/molecules_ReactionEnergyBenchmark.zip
./examples/plot_correlation.py
./examples/reuse_forcefieldparams.py
./examples/rkf_to_wrapped_dcd.py
./examples/xrd.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/ase_calculator.py
./interfaces/adfsuite/band.py
./interfaces/adfsuite/crs.py
./interfaces/adfsuite/densf.py
./interfaces/adfsuite/dftb.py
./interfaces/adfsuite/fcf.py
./interfaces/adfsuite/forcefieldparams.py
./interfaces/adfsuite/inputparser.py
./interfaces/adfsuite/mopac.py
./interfaces/adfsuite/quickjobs.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/packmol.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
./interfaces/thirdparty/raspa.py
./interfaces/thirdparty/vasp.py
./mol/__init__.py
./mol/atom.py
./mol/bond.py
./mol/context.py
./mol/identify.py
./mol/molecule.py
./mol/pdbtools.py
./recipes/__init__.py
./recipes/adfcosmorscompound.py
./recipes/adfcosmorsconformers.py
./recipes/adffragment.py
./recipes/adfnbo.py
./recipes/ams_crs.py
./recipes/counterpoise.py
./recipes/cshadf.py
./recipes/fcf_dos.py
./recipes/global_minimum.py
./recipes/numgrad.py
./recipes/numhess.py
./recipes/ox_potential.py
./recipes/redox.py
./recipes/redox_defaults.py
./recipes/redox_potential.py
./recipes/reorganization_energy.py
./recipes/md/__init__.py
./recipes/md/amsmdjob.py
./recipes/md/equilibratedensity.py
./recipes/md/greenkuboviscosity.py
./recipes/md/movingrestraints.py
./recipes/md/nvespawner.py
./recipes/md/scandensity.py
./recipes/md/trajectoryanalysis.py
./recipes/pestools/__init__.py
./recipes/pestools/optimizer.py
./recipes/ts/__init__.py
./recipes/ts/reaction_boost_workflow.py
./tools/__init__.py
./tools/converters.py
./tools/geometry.py
./tools/kftools.py
./tools/periodic_table.py
./tools/plot.py
./tools/postprocess_results.py
./tools/reaction_energies.py
./tools/units.py
./trajectories/__init__.py
./trajectories/analysis.py
./trajectories/dcdfile.py
./trajectories/rkffile.py
./trajectories/rkfhistoryfile.py
./trajectories/sdffile.py
./trajectories/sdfhistoryfile.py
./trajectories/trajectory.py
./trajectories/trajectoryfile.py
./trajectories/xyzfile.py
./trajectories/xyzhistoryfile.py
./unit_tests/__init__.py
./unit_tests/conftest.py
./unit_tests/test_ASECalculator.py
./unit_tests/test_amsjob.py
./unit_tests/test_helpers.py
./unit_tests/test_identify_CO_6.py
./unit_tests/test_identify_CO_flat4.py
./unit_tests/test_identify_EZ.py
./unit_tests/test_identify_RS.py
./unit_tests/test_identify_basic.py
./unit_tests/test_inputparser.py
./unit_tests/test_interfaces.py
./unit_tests/test_molecule.py
./unit_tests/test_smiles.py
./unit_tests/test_version.py
./unit_tests/xyz/CO_6_1.xyz
./unit_tests/xyz/CO_6_2.xyz
./unit_tests/xyz/CO_6_3.xyz
./unit_tests/xyz/CO_6_4.xyz
./unit_tests/xyz/CO_6_5.xyz
./unit_tests/xyz/CO_flat4_1.xyz
./unit_tests/xyz/CO_flat4_2.xyz
./unit_tests/xyz/CO_flat4_3.xyz
./unit_tests/xyz/CO_flat4_4.xyz
./unit_tests/xyz/EZ1.xyz
./unit_tests/xyz/EZ2.xyz
./unit_tests/xyz/RS1.xyz
./unit_tests/xyz/RS2.xyz
./unit_tests/xyz/benzene.xyz
./unit_tests/xyz/chlorophyl1.xyz
./unit_tests/xyz/chlorophyl2.xyz
./unit_tests/xyz/multiple_mols_in_xyz.xyz
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