LICENSE
MANIFEST.in
README.md
setup.cfg
setup.py
versioneer.py
physical_validation/__init__.py
physical_validation/_version.py
physical_validation/ensemble.py
physical_validation/integrator.py
physical_validation/kinetic_energy.py
physical_validation.egg-info/PKG-INFO
physical_validation.egg-info/SOURCES.txt
physical_validation.egg-info/dependency_links.txt
physical_validation.egg-info/requires.txt
physical_validation.egg-info/top_level.txt
physical_validation/data/__init__.py
physical_validation/data/ensemble_data.py
physical_validation/data/flatfile_parser.py
physical_validation/data/gromacs_parser.py
physical_validation/data/lammps_parser.py
physical_validation/data/observable_data.py
physical_validation/data/parser.py
physical_validation/data/simulation_data.py
physical_validation/data/system_data.py
physical_validation/data/trajectory_data.py
physical_validation/data/unit_data.py
physical_validation/tests/__init__.py
physical_validation/tests/test_data_flatfile_parser.py
physical_validation/tests/test_data_gromacs_parser.py
physical_validation/tests/test_data_lammps_parser.py
physical_validation/tests/test_data_observable_data.py
physical_validation/tests/test_data_simulation_data.py
physical_validation/tests/test_data_trajectory_data.py
physical_validation/tests/test_ensemble.py
physical_validation/tests/test_ensemble_regression.py
physical_validation/tests/test_integrator.py
physical_validation/tests/test_integrator_regression.py
physical_validation/tests/test_kinetic_energy_regression.py
physical_validation/tests/test_physical_validation.py
physical_validation/tests/test_util_ensemble.py
physical_validation/tests/test_util_kinetic_energy.py
physical_validation/tests/test_util_util.py
physical_validation/tests/test_ensemble_regression/test_ensemble_regression_interval_estimate_NPT_.txt
physical_validation/tests/test_ensemble_regression/test_ensemble_regression_interval_estimate_NPT_.yml
physical_validation/tests/test_ensemble_regression/test_ensemble_regression_interval_estimate_NVT_.txt
physical_validation/tests/test_ensemble_regression/test_ensemble_regression_interval_estimate_NVT_.yml
physical_validation/tests/test_ensemble_regression/test_ensemble_regression_interval_estimate_muVT_.txt
physical_validation/tests/test_ensemble_regression/test_ensemble_regression_interval_estimate_muVT_.yml
physical_validation/tests/test_ensemble_regression/test_ensemble_regression_interval_estimate_muVT_multi_.txt
physical_validation/tests/test_ensemble_regression/test_ensemble_regression_interval_estimate_muVT_multi_.yml
physical_validation/tests/test_ensemble_regression/test_ensemble_regression_npt_muvt_Pressure_or_chemical_potential_only_NPT_.png
physical_validation/tests/test_ensemble_regression/test_ensemble_regression_npt_muvt_Pressure_or_chemical_potential_only_NPT_.txt
physical_validation/tests/test_ensemble_regression/test_ensemble_regression_npt_muvt_Pressure_or_chemical_potential_only_NPT_.yml
physical_validation/tests/test_ensemble_regression/test_ensemble_regression_npt_muvt_Pressure_or_chemical_potential_only_muVT_.png
physical_validation/tests/test_ensemble_regression/test_ensemble_regression_npt_muvt_Pressure_or_chemical_potential_only_muVT_.txt
physical_validation/tests/test_ensemble_regression/test_ensemble_regression_npt_muvt_Pressure_or_chemical_potential_only_muVT_.yml
physical_validation/tests/test_ensemble_regression/test_ensemble_regression_npt_muvt_Pressure_or_chemical_potential_only_muVT_multi_.png
physical_validation/tests/test_ensemble_regression/test_ensemble_regression_npt_muvt_Pressure_or_chemical_potential_only_muVT_multi_.txt
physical_validation/tests/test_ensemble_regression/test_ensemble_regression_npt_muvt_Pressure_or_chemical_potential_only_muVT_multi_.yml
physical_validation/tests/test_ensemble_regression/test_ensemble_regression_npt_muvt_Temperature_and_pressure_or_chemical_potential_NPT_.txt
physical_validation/tests/test_ensemble_regression/test_ensemble_regression_npt_muvt_Temperature_and_pressure_or_chemical_potential_NPT_.yml
physical_validation/tests/test_ensemble_regression/test_ensemble_regression_npt_muvt_Temperature_and_pressure_or_chemical_potential_muVT_.txt
physical_validation/tests/test_ensemble_regression/test_ensemble_regression_npt_muvt_Temperature_and_pressure_or_chemical_potential_muVT_.yml
physical_validation/tests/test_ensemble_regression/test_ensemble_regression_npt_muvt_Temperature_and_pressure_or_chemical_potential_muVT_multi_.txt
physical_validation/tests/test_ensemble_regression/test_ensemble_regression_npt_muvt_Temperature_and_pressure_or_chemical_potential_muVT_multi_.yml
physical_validation/tests/test_ensemble_regression/test_ensemble_regression_npt_muvt_Temperature_only_NPT_.png
physical_validation/tests/test_ensemble_regression/test_ensemble_regression_npt_muvt_Temperature_only_NPT_.txt
physical_validation/tests/test_ensemble_regression/test_ensemble_regression_npt_muvt_Temperature_only_NPT_.yml
physical_validation/tests/test_ensemble_regression/test_ensemble_regression_npt_muvt_Temperature_only_muVT_.png
physical_validation/tests/test_ensemble_regression/test_ensemble_regression_npt_muvt_Temperature_only_muVT_.txt
physical_validation/tests/test_ensemble_regression/test_ensemble_regression_npt_muvt_Temperature_only_muVT_.yml
physical_validation/tests/test_ensemble_regression/test_ensemble_regression_npt_muvt_Temperature_only_muVT_multi_.png
physical_validation/tests/test_ensemble_regression/test_ensemble_regression_npt_muvt_Temperature_only_muVT_multi_.txt
physical_validation/tests/test_ensemble_regression/test_ensemble_regression_npt_muvt_Temperature_only_muVT_multi_.yml
physical_validation/tests/test_ensemble_regression/test_ensemble_regression_nvt.png
physical_validation/tests/test_ensemble_regression/test_ensemble_regression_nvt.txt
physical_validation/tests/test_ensemble_regression/test_ensemble_regression_nvt.yml
physical_validation/tests/test_integrator_regression/test_integrator_convergence.png
physical_validation/tests/test_integrator_regression/test_integrator_convergence.txt
physical_validation/tests/test_integrator_regression/test_integrator_convergence.yml
physical_validation/tests/test_kinetic_energy_regression/test_kinetic_energy_regression_distribution.txt
physical_validation/tests/test_kinetic_energy_regression/test_kinetic_energy_regression_distribution.yml
physical_validation/tests/test_kinetic_energy_regression/test_kinetic_energy_regression_distribution_distribution_plot_non_strict.png.png
physical_validation/tests/test_kinetic_energy_regression/test_kinetic_energy_regression_distribution_distribution_plot_strict.png.png
physical_validation/tests/test_kinetic_energy_regression/test_kinetic_energy_regression_equipartition.txt
physical_validation/tests/test_kinetic_energy_regression/test_kinetic_energy_regression_equipartition.yml
physical_validation/tests/test_kinetic_energy_regression/test_kinetic_energy_regression_equipartition_internal_equipartition_plot_non_strict.png.png
physical_validation/tests/test_kinetic_energy_regression/test_kinetic_energy_regression_equipartition_internal_equipartition_plot_strict.png.png
physical_validation/tests/test_kinetic_energy_regression/test_kinetic_energy_regression_equipartition_rotational_and_internal_equipartition_plot_non_strict.png.png
physical_validation/tests/test_kinetic_energy_regression/test_kinetic_energy_regression_equipartition_rotational_and_internal_equipartition_plot_strict.png.png
physical_validation/tests/test_kinetic_energy_regression/test_kinetic_energy_regression_equipartition_rotational_equipartition_plot_non_strict.png.png
physical_validation/tests/test_kinetic_energy_regression/test_kinetic_energy_regression_equipartition_rotational_equipartition_plot_strict.png.png
physical_validation/tests/test_kinetic_energy_regression/test_kinetic_energy_regression_equipartition_total_equipartition_plot_non_strict.png.png
physical_validation/tests/test_kinetic_energy_regression/test_kinetic_energy_regression_equipartition_total_equipartition_plot_strict.png.png
physical_validation/tests/test_kinetic_energy_regression/test_kinetic_energy_regression_equipartition_translational_equipartition_plot_non_strict.png.png
physical_validation/tests/test_kinetic_energy_regression/test_kinetic_energy_regression_equipartition_translational_equipartition_plot_strict.png.png
physical_validation/tests/test_system_database/__init__.py
physical_validation/tests/test_system_database/database.py
physical_validation/tests/test_system_database/system.py
physical_validation/tests/test_system_database/Argon1000/__init__.py
physical_validation/tests/test_system_database/Argon1000/system.py
physical_validation/tests/test_system_database/Argon1000/0.000125/constant_of_motion.dat
physical_validation/tests/test_system_database/Argon1000/0.00025/constant_of_motion.dat
physical_validation/tests/test_system_database/Argon1000/0.0005/constant_of_motion.dat
physical_validation/tests/test_system_database/Argon1000/0.001/constant_of_motion.dat
physical_validation/tests/test_system_database/Argon1000/0.002/constant_of_motion.dat
physical_validation/tests/test_system_database/Argon1000/0.004/constant_of_motion.dat
physical_validation/tests/test_system_database/DifluoromethaneGCMC/__init__.py
physical_validation/tests/test_system_database/DifluoromethaneGCMC/system.py
physical_validation/tests/test_system_database/DifluoromethaneGCMC/muVT-highT-highMu/number_of_species.dat
physical_validation/tests/test_system_database/DifluoromethaneGCMC/muVT-highT-highMu/potential.dat
physical_validation/tests/test_system_database/DifluoromethaneGCMC/muVT-highT-lowMu/number_of_species.dat
physical_validation/tests/test_system_database/DifluoromethaneGCMC/muVT-highT-lowMu/potential.dat
physical_validation/tests/test_system_database/DifluoromethaneGCMC/muVT-lowT-highMu/number_of_species.dat
physical_validation/tests/test_system_database/DifluoromethaneGCMC/muVT-lowT-highMu/potential.dat
physical_validation/tests/test_system_database/DifluoromethaneGCMC/muVT-lowT-lowMu/number_of_species.dat
physical_validation/tests/test_system_database/DifluoromethaneGCMC/muVT-lowT-lowMu/potential.dat
physical_validation/tests/test_system_database/GenericMuVT/__init__.py
physical_validation/tests/test_system_database/GenericMuVT/system.py
physical_validation/tests/test_system_database/GenericMuVT/muVT-highT-highMu/number_of_species.dat
physical_validation/tests/test_system_database/GenericMuVT/muVT-highT-highMu/potential.dat
physical_validation/tests/test_system_database/GenericMuVT/muVT-highT-lowMu/number_of_species.dat
physical_validation/tests/test_system_database/GenericMuVT/muVT-highT-lowMu/potential.dat
physical_validation/tests/test_system_database/GenericMuVT/muVT-lowT-highMu/number_of_species.dat
physical_validation/tests/test_system_database/GenericMuVT/muVT-lowT-highMu/potential.dat
physical_validation/tests/test_system_database/GenericMuVT/muVT-lowT-lowMu/number_of_species.dat
physical_validation/tests/test_system_database/GenericMuVT/muVT-lowT-lowMu/potential.dat
physical_validation/tests/test_system_database/Octanol2/__init__.py
physical_validation/tests/test_system_database/Octanol2/system.py
physical_validation/tests/test_system_database/Octanol2/GasPhase/position.xyz
physical_validation/tests/test_system_database/Octanol2/GasPhase/velocity.xyz
physical_validation/tests/test_system_database/Octanol512/__init__.py
physical_validation/tests/test_system_database/Octanol512/system.py
physical_validation/tests/test_system_database/Octanol512/gromacs_files/gas_sd.mdp
physical_validation/tests/test_system_database/Octanol512/gromacs_files/otl.top
physical_validation/tests/test_system_database/Octanol512/gromacs_files/ff/2016H66_orga_GROMACS.ff/2016h66_orga.rtp
physical_validation/tests/test_system_database/Octanol512/gromacs_files/ff/2016H66_orga_GROMACS.ff/atomtypes.atp
physical_validation/tests/test_system_database/Octanol512/gromacs_files/ff/2016H66_orga_GROMACS.ff/ff_dum.itp
physical_validation/tests/test_system_database/Octanol512/gromacs_files/ff/2016H66_orga_GROMACS.ff/ffbonded.itp
physical_validation/tests/test_system_database/Octanol512/gromacs_files/ff/2016H66_orga_GROMACS.ff/ffnonbonded.itp
physical_validation/tests/test_system_database/Octanol512/gromacs_files/ff/2016H66_orga_GROMACS.ff/forcefield.itp
physical_validation/tests/test_system_database/Octanol512/gromacs_files/ff/2016H66_orga_GROMACS.ff/spc.itp
physical_validation/tests/test_system_database/Water300/__init__.py
physical_validation/tests/test_system_database/Water300/system.py
physical_validation/tests/test_system_database/Water300/flat_files/conserved.dat
physical_validation/tests/test_system_database/Water300/flat_files/kinetic.dat
physical_validation/tests/test_system_database/Water300/flat_files/position.xyz
physical_validation/tests/test_system_database/Water300/flat_files/potential.dat
physical_validation/tests/test_system_database/Water300/flat_files/pressure.dat
physical_validation/tests/test_system_database/Water300/flat_files/temperature.dat
physical_validation/tests/test_system_database/Water300/flat_files/total.dat
physical_validation/tests/test_system_database/Water300/flat_files/velocity.xyz
physical_validation/tests/test_system_database/Water300/flat_files/volume.dat
physical_validation/tests/test_system_database/Water300/lammps_files/dump.atom
physical_validation/tests/test_system_database/Water300/lammps_files/log.lammps
physical_validation/tests/test_system_database/Water300/lammps_files/water.in
physical_validation/tests/test_system_database/Water300/lammps_files/water.lmp
physical_validation/tests/test_system_database/Water5/__init__.py
physical_validation/tests/test_system_database/Water5/system.py
physical_validation/tests/test_system_database/Water5/flat_files/NPT/conserved.dat
physical_validation/tests/test_system_database/Water5/flat_files/NPT/kinetic.dat
physical_validation/tests/test_system_database/Water5/flat_files/NPT/number_of_species.dat
physical_validation/tests/test_system_database/Water5/flat_files/NPT/position_last_frame.xyz
physical_validation/tests/test_system_database/Water5/flat_files/NPT/position_trajectory.xyz
physical_validation/tests/test_system_database/Water5/flat_files/NPT/potential.dat
physical_validation/tests/test_system_database/Water5/flat_files/NPT/pressure.dat
physical_validation/tests/test_system_database/Water5/flat_files/NPT/temperature.dat
physical_validation/tests/test_system_database/Water5/flat_files/NPT/total.dat
physical_validation/tests/test_system_database/Water5/flat_files/NPT/velocity_last_frame.xyz
physical_validation/tests/test_system_database/Water5/flat_files/NPT/velocity_trajectory.xyz
physical_validation/tests/test_system_database/Water5/flat_files/NPT/volume.dat
physical_validation/tests/test_system_database/Water5/flat_files/NVT/conserved.dat
physical_validation/tests/test_system_database/Water5/flat_files/NVT/kinetic.dat
physical_validation/tests/test_system_database/Water5/flat_files/NVT/number_of_species.dat
physical_validation/tests/test_system_database/Water5/flat_files/NVT/position_last_frame.xyz
physical_validation/tests/test_system_database/Water5/flat_files/NVT/position_trajectory.xyz
physical_validation/tests/test_system_database/Water5/flat_files/NVT/potential.dat
physical_validation/tests/test_system_database/Water5/flat_files/NVT/pressure.dat
physical_validation/tests/test_system_database/Water5/flat_files/NVT/temperature.dat
physical_validation/tests/test_system_database/Water5/flat_files/NVT/total.dat
physical_validation/tests/test_system_database/Water5/flat_files/NVT/velocity_last_frame.xyz
physical_validation/tests/test_system_database/Water5/flat_files/NVT/velocity_trajectory.xyz
physical_validation/tests/test_system_database/Water5/flat_files/NVT/volume.dat
physical_validation/tests/test_system_database/Water5/gromacs_files/conf.gro
physical_validation/tests/test_system_database/Water5/gromacs_files/run_and_update.sh
physical_validation/tests/test_system_database/Water5/gromacs_files/topol.top
physical_validation/tests/test_system_database/Water5/gromacs_files/NPT/confout.gro
physical_validation/tests/test_system_database/Water5/gromacs_files/NPT/ener.edr
physical_validation/tests/test_system_database/Water5/gromacs_files/NPT/md.log
physical_validation/tests/test_system_database/Water5/gromacs_files/NPT/mdout.mdp
physical_validation/tests/test_system_database/Water5/gromacs_files/NPT/traj.trr
physical_validation/tests/test_system_database/Water5/gromacs_files/NVT/confout.gro
physical_validation/tests/test_system_database/Water5/gromacs_files/NVT/ener.edr
physical_validation/tests/test_system_database/Water5/gromacs_files/NVT/md.log
physical_validation/tests/test_system_database/Water5/gromacs_files/NVT/mdout.mdp
physical_validation/tests/test_system_database/Water5/gromacs_files/NVT/traj.trr
physical_validation/tests/test_system_database/Water900/__init__.py
physical_validation/tests/test_system_database/Water900/system.py
physical_validation/tests/test_system_database/Water900/NPT-highT-highP/kinetic.dat
physical_validation/tests/test_system_database/Water900/NPT-highT-highP/potential.dat
physical_validation/tests/test_system_database/Water900/NPT-highT-highP/total.dat
physical_validation/tests/test_system_database/Water900/NPT-highT-highP/volume.dat
physical_validation/tests/test_system_database/Water900/NPT-highT-lowP/kinetic.dat
physical_validation/tests/test_system_database/Water900/NPT-highT-lowP/potential.dat
physical_validation/tests/test_system_database/Water900/NPT-highT-lowP/total.dat
physical_validation/tests/test_system_database/Water900/NPT-highT-lowP/volume.dat
physical_validation/tests/test_system_database/Water900/NPT-lowT-highP/kinetic.dat
physical_validation/tests/test_system_database/Water900/NPT-lowT-highP/potential.dat
physical_validation/tests/test_system_database/Water900/NPT-lowT-highP/total.dat
physical_validation/tests/test_system_database/Water900/NPT-lowT-highP/volume.dat
physical_validation/tests/test_system_database/Water900/NPT-lowT-lowP/kinetic.dat
physical_validation/tests/test_system_database/Water900/NPT-lowT-lowP/potential.dat
physical_validation/tests/test_system_database/Water900/NPT-lowT-lowP/total.dat
physical_validation/tests/test_system_database/Water900/NPT-lowT-lowP/volume.dat
physical_validation/tests/test_system_database/Water900/NVT-high/kinetic.dat
physical_validation/tests/test_system_database/Water900/NVT-high/potential.dat
physical_validation/tests/test_system_database/Water900/NVT-high/total.dat
physical_validation/tests/test_system_database/Water900/NVT-high/volume.dat
physical_validation/tests/test_system_database/Water900/NVT-low/kinetic.dat
physical_validation/tests/test_system_database/Water900/NVT-low/potential.dat
physical_validation/tests/test_system_database/Water900/NVT-low/total.dat
physical_validation/tests/test_system_database/Water900/NVT-low/volume.dat
physical_validation/util/__init__.py
physical_validation/util/ensemble.py
physical_validation/util/error.py
physical_validation/util/gromacs_interface.py
physical_validation/util/integrator.py
physical_validation/util/kinetic_energy.py
physical_validation/util/plot.py
physical_validation/util/trajectory.py
physical_validation/util/util.py