.gitignore
LICENSE
README.md
pyproject.toml
requirements.txt
.github/ISSUE_TEMPLATE/bug_report.md
.github/ISSUE_TEMPLATE/feature_request.md
.github/ISSUE_TEMPLATE/generic-issue.md
.github/ISSUE_TEMPLATE/request-for-help.md
.github/workflows/mirror_gitee.yml
.github/workflows/pub-pypi.yml
.github/workflows/test.yml
.github/workflows/test_import.yml
docs/Makefile
docs/cli.rst
docs/conf.py
docs/credits.rst
docs/formats.rst
docs/index.rst
docs/make_format.py
docs/requirements.txt
dpdata/__about__.py
dpdata/__init__.py
dpdata/_version.py
dpdata/ase_calculator.py
dpdata/bond_order_system.py
dpdata/cli.py
dpdata/driver.py
dpdata/format.py
dpdata/periodic_table.json
dpdata/periodic_table.py
dpdata/plugin.py
dpdata/stat.py
dpdata/system.py
dpdata/unit.py
dpdata/utils.py
dpdata.egg-info/PKG-INFO
dpdata.egg-info/SOURCES.txt
dpdata.egg-info/dependency_links.txt
dpdata.egg-info/entry_points.txt
dpdata.egg-info/requires.txt
dpdata.egg-info/top_level.txt
dpdata/abacus/__init__.py
dpdata/abacus/md.py
dpdata/abacus/relax.py
dpdata/abacus/scf.py
dpdata/amber/__init__.py
dpdata/amber/mask.py
dpdata/amber/md.py
dpdata/amber/sqm.py
dpdata/cp2k/__init__.py
dpdata/cp2k/cell.py
dpdata/cp2k/output.py
dpdata/deepmd/__init__.py
dpdata/deepmd/comp.py
dpdata/deepmd/hdf5.py
dpdata/deepmd/raw.py
dpdata/fhi_aims/__init__.py
dpdata/fhi_aims/output.py
dpdata/gaussian/__init__.py
dpdata/gaussian/gjf.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/plugins/3dmol.py
dpdata/plugins/__init__.py
dpdata/plugins/abacus.py
dpdata/plugins/amber.py
dpdata/plugins/ase.py
dpdata/plugins/cp2k.py
dpdata/plugins/deepmd.py
dpdata/plugins/dftbplus.py
dpdata/plugins/fhi_aims.py
dpdata/plugins/gaussian.py
dpdata/plugins/gromacs.py
dpdata/plugins/lammps.py
dpdata/plugins/list.py
dpdata/plugins/pwmat.py
dpdata/plugins/pymatgen.py
dpdata/plugins/qe.py
dpdata/plugins/rdkit.py
dpdata/plugins/siesta.py
dpdata/plugins/vasp.py
dpdata/plugins/xyz.py
dpdata/pwmat/__init__.py
dpdata/pwmat/atomconfig.py
dpdata/pwmat/movement.py
dpdata/pymatgen/__init__.py
dpdata/pymatgen/molecule.py
dpdata/qe/__init__.py
dpdata/qe/scf.py
dpdata/qe/traj.py
dpdata/rdkit/__init__.py
dpdata/rdkit/sanitize.py
dpdata/rdkit/utils.py
dpdata/siesta/__init__.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/__init__.py
dpdata/xyz/quip_gap_xyz.py
dpdata/xyz/xyz.py
plugin_example/README.md
plugin_example/pyproject.toml
plugin_example/dpdata_random/__init__.py
tests/POSCAR
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tests/computed_structure_entry.json
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tests/test_abacus_pw_scf.py
tests/test_abacus_relax.py
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tests/test_lammps_dump_unfold.py
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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/pymatgen_data/FA-001.vasp
tests/pymatgen_data/FA-001.xyz
tests/pymatgen_data/mol2-new.vasp
tests/pymatgen_data/mol2.vasp
tests/qe.scf/01.in
tests/qe.scf/01.out
tests/qe.scf/02.in
tests/qe.scf/02.out
tests/qe.scf/Al.in
tests/qe.scf/Al.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