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CITATION.cff
LICENSE
MANIFEST.in
README.md
openkim_archive.json
pyproject.toml
setup.py
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atomisticparsers/__init__.py
atomisticparsers/amber/README.md
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atomisticparsers/amber/__main__.py
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atomisticparsers/amber/metainfo/amber.py
atomisticparsers/asap/README.md
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atomisticparsers/bopfox/metainfo/bopfox.py
atomisticparsers/dftbplus/README.md
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atomisticparsers/dlpoly/metainfo/dl_poly.py
atomisticparsers/gromacs/README.md
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atomisticparsers/gromacs/metainfo/gromacs.py
atomisticparsers/gromos/README.md
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atomisticparsers/gromos/metainfo/gromos.py
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atomisticparsers/utils/parsers.py
atomisticparsers/xtb/README.md
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tests/__init__.py
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tests/data/gromacs/water_AA_ENUM_tests/integrator-bd/ener.edr
tests/data/gromacs/water_AA_ENUM_tests/integrator-bd/md.log
tests/data/gromacs/water_AA_ENUM_tests/integrator-bd/mdout.mdp
tests/data/gromacs/water_AA_ENUM_tests/integrator-bd/state.cpt
tests/data/gromacs/water_AA_ENUM_tests/integrator-bd/water.298.mdp
tests/data/gromacs/water_AA_ENUM_tests/integrator-bd/water.confout.gro
tests/data/gromacs/water_AA_ENUM_tests/integrator-bd/water.top
tests/data/gromacs/water_AA_ENUM_tests/integrator-bd/water.tpr
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tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-nosehoover_barostat-parrinellorahman/commands.sh
tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-nosehoover_barostat-parrinellorahman/confout.gro
tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-nosehoover_barostat-parrinellorahman/ener.edr
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tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-nosehoover_barostat-parrinellorahman/mdout.mdp
tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-nosehoover_barostat-parrinellorahman/state.cpt
tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-nosehoover_barostat-parrinellorahman/water.298.mdp
tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-nosehoover_barostat-parrinellorahman/water.confout.gro
tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-nosehoover_barostat-parrinellorahman/water.top
tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-nosehoover_barostat-parrinellorahman/water.tpr
tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-nosehoover_barostat-parrinellorahman/water.trr
tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-vrescale/commands.sh
tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-vrescale/confout.gro
tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-vrescale/ener.edr
tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-vrescale/md.log
tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-vrescale/mdout.mdp
tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-vrescale/state.cpt
tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-vrescale/water.298.mdp
tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-vrescale/water.confout.gro
tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-vrescale/water.top
tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-vrescale/water.tpr
tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-vrescale/water.trr
tests/data/gromacs/water_AA_ENUM_tests/integrator-mdvv/commands.sh
tests/data/gromacs/water_AA_ENUM_tests/integrator-mdvv/confout.gro
tests/data/gromacs/water_AA_ENUM_tests/integrator-mdvv/ener.edr
tests/data/gromacs/water_AA_ENUM_tests/integrator-mdvv/md.log
tests/data/gromacs/water_AA_ENUM_tests/integrator-mdvv/mdout.mdp
tests/data/gromacs/water_AA_ENUM_tests/integrator-mdvv/state.cpt
tests/data/gromacs/water_AA_ENUM_tests/integrator-mdvv/water.298.mdp
tests/data/gromacs/water_AA_ENUM_tests/integrator-mdvv/water.confout.gro
tests/data/gromacs/water_AA_ENUM_tests/integrator-mdvv/water.top
tests/data/gromacs/water_AA_ENUM_tests/integrator-mdvv/water.tpr
tests/data/gromacs/water_AA_ENUM_tests/integrator-mdvv/water.trr
tests/data/gromacs/water_AA_ENUM_tests/integrator-sd/commands.sh
tests/data/gromacs/water_AA_ENUM_tests/integrator-sd/confout.gro
tests/data/gromacs/water_AA_ENUM_tests/integrator-sd/ener.edr
tests/data/gromacs/water_AA_ENUM_tests/integrator-sd/md.log
tests/data/gromacs/water_AA_ENUM_tests/integrator-sd/mdout.mdp
tests/data/gromacs/water_AA_ENUM_tests/integrator-sd/state.cpt
tests/data/gromacs/water_AA_ENUM_tests/integrator-sd/water.298.mdp
tests/data/gromacs/water_AA_ENUM_tests/integrator-sd/water.confout.gro
tests/data/gromacs/water_AA_ENUM_tests/integrator-sd/water.top
tests/data/gromacs/water_AA_ENUM_tests/integrator-sd/water.tpr
tests/data/gromacs/water_AA_ENUM_tests/integrator-sd/water.trr
tests/data/gromos/eq/eq_peptide_1.cnf
tests/data/gromos/eq/eq_peptide_1.omd
tests/data/gromos/eq/peptide_2Cl_h2o.cnf
tests/data/gulp/example18_old/example18.got
tests/data/gulp/example1_old/example1.got
tests/data/gulp/example8/example8.gin
tests/data/gulp/example8/example8.got
tests/data/h5md/openmm/test_traj_openmm_5frames.h5
tests/data/lammps/1_methyl_naphthalene/data.1_methyl_naphthalene
tests/data/lammps/1_methyl_naphthalene/input.1_methyl_naphthalene
tests/data/lammps/1_methyl_naphthalene/log.1_methyl_naphthalene
tests/data/lammps/1_methyl_naphthalene/log.naph_298_396_20ns
tests/data/lammps/1_methyl_naphthalene/naph_298_396_20ns.restart
tests/data/lammps/1_methyl_naphthalene/naph_298_eq.lammpstrj
tests/data/lammps/1_xyz_files/1_xyz_files.data
tests/data/lammps/1_xyz_files/READMe
tests/data/lammps/1_xyz_files/in_start.lj
tests/data/lammps/1_xyz_files/log.lammps
tests/data/lammps/1_xyz_files/pos_vel.xyz
tests/data/lammps/1_xyz_files/restart1.dat
tests/data/lammps/2_xyz_files/2_xyz_files.data
tests/data/lammps/2_xyz_files/READMe
tests/data/lammps/2_xyz_files/in_start.lj
tests/data/lammps/2_xyz_files/log.lammps
tests/data/lammps/2_xyz_files/pos.xyz
tests/data/lammps/2_xyz_files/restart1.dat
tests/data/lammps/2_xyz_files/vel.xyz
tests/data/lammps/hexane_cyclohexane/data.hexane_cyclohexane
tests/data/lammps/hexane_cyclohexane/hexane_cyclohexane_nvt_20ps.lammpstrj
tests/data/lammps/hexane_cyclohexane/in.hexane_cyclohexane_nvt
tests/data/lammps/hexane_cyclohexane/log.hexane_cyclohexane_nvt
tests/data/lammps/hexane_cyclohexane/log.hexane_cyclohexane_nvt-thermo_style_multi
tests/data/lammps/methane_dcd/64xmethane-nvt.dcd
tests/data/lammps/methane_dcd/data.64xmethane_from_restart
tests/data/lammps/methane_dcd/log.64xmethane-nvt-thermo_style_custom
tests/data/lammps/methane_dcd/log.methane_nvt_traj_dcd_thermo_style_custom
tests/data/lammps/methane_xyz/64xmethane-nvt.xyz
tests/data/lammps/methane_xyz/data.64xmethane_from_restart
tests/data/lammps/methane_xyz/log.64xmethane-nvt-thermo_style_custom
tests/data/lammps/methane_xyz/log.methane_nvt_traj_xyz_thermo_style_custom
tests/data/lammps/polymer_melt/Emin/data.step4.0_minimization
tests/data/lammps/polymer_melt/Emin/log.step4.0_minimization
tests/data/lammps/polymer_melt/Emin/nohup.out
tests/data/lammps/polymer_melt/Emin/step3_input.data
tests/data/lammps/polymer_melt/Emin/step4.0_minimization.data
tests/data/lammps/polymer_melt/Emin/step4.0_minimization.dcd
tests/data/lammps/polymer_melt/Emin/step4.0_minimization.dump
tests/data/lammps/polymer_melt/Emin/step4.0_minimization.inp
tests/data/lammps/polymer_melt/Equil/colvar.index
tests/data/lammps/polymer_melt/Equil/log.lammps
tests/data/lammps/polymer_melt/Equil/nohup.out
tests/data/lammps/polymer_melt/Equil/nohup_w_variables.out
tests/data/lammps/polymer_melt/Equil/step3_input.col
tests/data/lammps/polymer_melt/Equil/step3_input.data
tests/data/lammps/polymer_melt/Equil/step4.0_minimization.dump
tests/data/lammps/polymer_melt/Equil/step4.1_equilibration.data
tests/data/lammps/polymer_melt/Equil/step4.1_equilibration.dcd
tests/data/lammps/polymer_melt/Equil/step4.1_equilibration.dump
tests/data/lammps/polymer_melt/Equil/step4.1_equilibration.inp
tests/data/lammps/polymer_melt/Equil/restraints/dihe.restraint
tests/data/lammps/polymer_melt/Equil/restraints/posres.xyz
tests/data/lammps/polymer_melt/Equil/restraints/step4.1_equilibration.col
tests/data/libatoms/gp.xml
tests/data/namd/apoa1-notraj/FFTW_NAMD_2.12_Linux-x86_64-MPI.txt
tests/data/namd/apoa1-notraj/apoa1-out.coor
tests/data/namd/apoa1-notraj/apoa1-out.vel
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tests/data/namd/apoa1-notraj/apoa1.psf
tests/data/namd/apoa1-notraj/par_all22_popc.xplor
tests/data/namd/apoa1-notraj/par_all22_prot_lipid.xplor
tests/data/namd/bpti_imd/README
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tests/data/namd/bpti_imd/bpti.namd
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tests/data/namd/bpti_imd/bpti.vmd
tests/data/namd/bpti_imd/bpti_out.coor
tests/data/namd/bpti_imd/bpti_out.coor.BAK
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tests/data/namd/bpti_imd/bpti_out.xsc
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tests/data/namd/bpti_imd/par_all22_prot.inp
tests/data/namd/er-gre-traj/er-gre.log
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tests/data/namd/er-gre-traj/nuc_residues.par
tests/data/namd/er-gre-traj/par22.zinc
tests/data/namd/er-gre-traj/pro_residues.par
tests/data/namd/er-gre-traj/water+ions.par
tests/data/namd/tiny/FFTW_NAMD_2.12_Linux-x86_64-MPI.txt
tests/data/namd/tiny/par_all22_prot.inp
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tests/data/tinker/enkephalin/enkephalin.xyz
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tests/data/tinker/ice/ice.arc
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