.gitignore
.travis.yml
LICENSE
README.md
requirements.txt
setup.py
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/cp2k/output.py
dpdata/deepmd/comp.py
dpdata/deepmd/raw.py
dpdata/gaussian/log.py
dpdata/lammps/dump.py
dpdata/lammps/lmp.py
dpdata/md/msd.py
dpdata/md/pbc.py
dpdata/md/water.py
dpdata/qe/scf.py
dpdata/qe/traj.py
dpdata/siesta/aiMD_output.py
dpdata/siesta/output.py
dpdata/vasp/outcar.py
dpdata/vasp/poscar.py
dpdata/vasp/xml.py
dpdata/xyz/quip_gap_xyz.py
tests/comp_sys.py
tests/context.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_gaussian_log.py
tests/test_json.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_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_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_list.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/cp2k/cp2k_output
tests/cp2k/ref_cell
tests/cp2k/ref_coord
tests/cp2k/ref_force
tests/cp2k/test.py
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/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.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/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/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.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_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