.gitignore
.travis.yml
LICENSE
README.md
requirements.txt
setup.py
.github/workflows/docs.yml
docs/Makefile
docs/conf.py
docs/index.rst
dpdata/__about__.py
dpdata/__init__.py
dpdata/_version.py
dpdata/periodic_table.json
dpdata/periodic_table.py
dpdata/system.py
dpdata.egg-info/PKG-INFO
dpdata.egg-info/SOURCES.txt
dpdata.egg-info/dependency_links.txt
dpdata.egg-info/requires.txt
dpdata.egg-info/top_level.txt
dpdata/amber/md.py
dpdata/cp2k/__init__.py
dpdata/cp2k/cell.py
dpdata/cp2k/output.py
dpdata/deepmd/__init__.py
dpdata/deepmd/comp.py
dpdata/deepmd/raw.py
dpdata/fhi_aims/__init__.py
dpdata/fhi_aims/output.py
dpdata/gaussian/__init__.py
dpdata/gaussian/log.py
dpdata/gromacs/__init__.py
dpdata/gromacs/gro.py
dpdata/lammps/__init__.py
dpdata/lammps/dump.py
dpdata/lammps/lmp.py
dpdata/md/__init__.py
dpdata/md/msd.py
dpdata/md/pbc.py
dpdata/md/rdf.py
dpdata/md/water.py
dpdata/pwmat/atomconfig.py
dpdata/pwmat/movement.py
dpdata/qe/__init__.py
dpdata/qe/scf.py
dpdata/qe/traj.py
dpdata/siesta/aiMD_output.py
dpdata/siesta/output.py
dpdata/vasp/__init__.py
dpdata/vasp/outcar.py
dpdata/vasp/poscar.py
dpdata/vasp/xml.py
dpdata/xyz/quip_gap_xyz.py
tests/POSCAR
tests/comp_sys.py
tests/computed_structure_entry.json
tests/context.py
tests/test_amber_md.py
tests/test_cell_to_low_triangle.py
tests/test_cp2k_aimd_output.py
tests/test_cp2k_output.py
tests/test_deepmd_comp.py
tests/test_deepmd_raw.py
tests/test_elements_index.py
tests/test_empty.py
tests/test_fhi_md_multi_elem_output.py
tests/test_fhi_md_output.py
tests/test_fhi_output.py
tests/test_gaussian_log.py
tests/test_gromacs_gro.py
tests/test_json.py
tests/test_lammps_dump_shift_origin.py
tests/test_lammps_dump_skipload.py
tests/test_lammps_dump_to_system.py
tests/test_lammps_lmp_dump.py
tests/test_lammps_lmp_to_system.py
tests/test_msd.py
tests/test_multisystems.py
tests/test_periodic_table.py
tests/test_perturb.py
tests/test_pwmat_config_dump.py
tests/test_pwmat_config_to_system.py
tests/test_pwmat_mlmd.py
tests/test_pwmat_movement.py
tests/test_qe_cp_traj.py
tests/test_qe_cp_traj_skipload.py
tests/test_qe_pw_scf.py
tests/test_quip_gap_xyz.py
tests/test_remove_pbc.py
tests/test_replicate.py
tests/test_shuffle.py
tests/test_siesta_aiMD_output.py
tests/test_siesta_output.py
tests/test_system_append.py
tests/test_system_apply_pbc.py
tests/test_system_set_type.py
tests/test_to_ase.py
tests/test_to_list.py
tests/test_to_pymatgen.py
tests/test_to_pymatgen_entry.py
tests/test_type_map.py
tests/test_vasp_outcar.py
tests/test_vasp_poscar_dump.py
tests/test_vasp_poscar_to_system.py
tests/test_vasp_unconverged_outcar.py
tests/test_vasp_xml.py
tests/test_water_ions.py
tests/amber/02_Heat.mden
tests/amber/02_Heat.mdfrc
tests/amber/02_Heat.nc
tests/amber/02_Heat.parm7
tests/cp2k/cp2k_output
tests/cp2k/ref_cell
tests/cp2k/ref_coord
tests/cp2k/ref_force
tests/cp2k/test.py
tests/cp2k/aimd/coord.inc
tests/cp2k/aimd/cp2k-pos-1.xyz
tests/cp2k/aimd/cp2k-vel-1.xyz
tests/cp2k/aimd/cp2k.inp
tests/cp2k/aimd/cp2k.log
tests/cp2k/aimd/cp2k.pbs
tests/cp2k/aimd/deepmd/box.raw
tests/cp2k/aimd/deepmd/coord.raw
tests/cp2k/aimd/deepmd/energy.raw
tests/cp2k/aimd/deepmd/force.raw
tests/cp2k/aimd/deepmd/type.raw
tests/cp2k/aimd/deepmd/type_map.raw
tests/fhi_aims/out_md
tests/fhi_aims/out_scf
tests/fhi_aims/output_multi_elements
tests/fhi_aims/ref_cell.txt
tests/fhi_aims/ref_cell_md.txt
tests/fhi_aims/ref_cell_md_m.txt
tests/fhi_aims/ref_coord.txt
tests/fhi_aims/ref_coord_md.txt
tests/fhi_aims/ref_coord_md_m.txt
tests/fhi_aims/ref_energy_md.txt
tests/fhi_aims/ref_energy_md_m.txt
tests/fhi_aims/ref_force.txt
tests/fhi_aims/ref_force_md.txt
tests/fhi_aims/ref_force_md_m.txt
tests/gaussian/aimd_gaussian_CH4_output
tests/gaussian/methane.gaussianlog
tests/gaussian/methane_reordered.gaussianlog
tests/gaussian/methane_sub.gaussianlog
tests/gaussian/noncoveraged.gaussianlog
tests/gaussian/oxygen.gaussianlog
tests/gromacs/1h.gro
tests/gromacs/1h.tri.gro
tests/poscars/CONTCAR.h2o.md
tests/poscars/OUTCAR.ch4.1step
tests/poscars/OUTCAR.ch4.unconverged
tests/poscars/OUTCAR.h2o.md
tests/poscars/OUTCAR.h2o.md.10
tests/poscars/POSCAR.SiC
tests/poscars/POSCAR.SiC.const
tests/poscars/POSCAR.SiC.normal
tests/poscars/POSCAR.SiC.replicate123
tests/poscars/POSCAR.SiC.uniform
tests/poscars/POSCAR.h2o.md
tests/poscars/POSCAR.oh.c
tests/poscars/POSCAR.oh.d
tests/poscars/conf.5.dump
tests/poscars/conf.dump
tests/poscars/conf.lmp
tests/poscars/conf.waterion.lmp
tests/poscars/h2o.md.json
tests/poscars/poscar_ref_oh.py
tests/poscars/shift_origin.dump
tests/poscars/vasprun.h2o.md.10.xml
tests/poscars/vasprun.h2o.md.tribox.lower.xml
tests/poscars/vasprun.h2o.md.tribox.xml
tests/poscars/vasprun.h2o.md.xml
tests/poscars/deepmd.h2o.md/box.raw
tests/poscars/deepmd.h2o.md/coord.raw
tests/poscars/deepmd.h2o.md/energy.raw
tests/poscars/deepmd.h2o.md/force.raw
tests/poscars/deepmd.h2o.md/type.raw
tests/poscars/deepmd.h2o.md/virial.raw
tests/pwmat/MOVEMENT
tests/pwmat/OUT.MLMD
tests/pwmat/atom.config
tests/pwmat/atom.config.oh
tests/pwmat/conf.lmp
tests/pwmat/config_ref_ch4.py
tests/pwmat/config_ref_oh.py
tests/pwmat/mlmd_cell
tests/pwmat/mlmd_coord
tests/pwmat/mlmd_force
tests/pwmat/ref_cell
tests/pwmat/ref_coord
tests/pwmat/ref_force
tests/qe.scf/01.in
tests/qe.scf/01.out
tests/qe.scf/02.in
tests/qe.scf/02.out
tests/qe.scf/ch4_coord
tests/qe.scf/ch4_force
tests/qe.scf/ch4_virial
tests/qe.scf/h2o_cell
tests/qe.scf/h2o_coord
tests/qe.scf/h2o_force
tests/qe.scf/h2o_virial
tests/qe.traj/oh-md.evp
tests/qe.traj/oh-md.for
tests/qe.traj/oh-md.in
tests/qe.traj/oh-md.pos
tests/qe.traj/traj6.cel
tests/qe.traj/traj6.evp
tests/qe.traj/traj6.for
tests/qe.traj/traj6.in
tests/qe.traj/traj6.pos
tests/siesta/aimd/cell
tests/siesta/aimd/coord
tests/siesta/aimd/energy
tests/siesta/aimd/force
tests/siesta/aimd/output
tests/siesta/aimd/virial
tests/siesta/scf/ref_cell
tests/siesta/scf/ref_coord
tests/siesta/scf/ref_energy
tests/siesta/scf/ref_force
tests/siesta/scf/ref_virial
tests/siesta/scf/siesta_output
tests/xyz/xyz_B5C7_novirials.xyz
tests/xyz/xyz_unittest.field.xyz
tests/xyz/xyz_unittest.sort.xyz
tests/xyz/xyz_unittest.xyz
tests/xyz/B1C9/box.raw
tests/xyz/B1C9/coord.raw
tests/xyz/B1C9/energy.raw
tests/xyz/B1C9/force.raw
tests/xyz/B1C9/type.raw
tests/xyz/B1C9/type_map.raw
tests/xyz/B1C9/virial.raw
tests/xyz/B5C7/box.raw
tests/xyz/B5C7/coord.raw
tests/xyz/B5C7/energy.raw
tests/xyz/B5C7/force.raw
tests/xyz/B5C7/type.raw
tests/xyz/B5C7/type_map.raw
tests/xyz/B5C7/virial.raw
tests/xyz/B5C7_novirials/box.raw
tests/xyz/B5C7_novirials/coord.raw
tests/xyz/B5C7_novirials/energy.raw
tests/xyz/B5C7_novirials/force.raw
tests/xyz/B5C7_novirials/type.raw
tests/xyz/B5C7_novirials/type_map.raw