.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/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/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/pwscf/traj.py
dpdata/vasp/outcar.py
dpdata/vasp/poscar.py
dpdata/vasp/xml.py
tests/comp_sys.py
tests/context.py
tests/test_deepmd_comp.py
tests/test_deepmd_raw.py
tests/test_elements_index.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_pwscf_traj.py
tests/test_pwscf_traj_skipload.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_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/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/pwscf.traj/oh-md.evp
tests/pwscf.traj/oh-md.for
tests/pwscf.traj/oh-md.in
tests/pwscf.traj/oh-md.pos
tests/pwscf.traj/traj6.evp
tests/pwscf.traj/traj6.for
tests/pwscf.traj/traj6.in
tests/pwscf.traj/traj6.pos