dpgen.data package
Subpackages
- dpgen.data.tools package
- Submodules
- dpgen.data.tools.bcc module
- dpgen.data.tools.cessp2force_lin module
- dpgen.data.tools.create_random_disturb module
- dpgen.data.tools.diamond module
- dpgen.data.tools.fcc module
- dpgen.data.tools.hcp module
- dpgen.data.tools.io_lammps module
- dpgen.data.tools.ovito_file_convert module
- dpgen.data.tools.poscar_copy module
- dpgen.data.tools.sc module
Submodules
dpgen.data.arginfo module
- dpgen.data.arginfo.init_bulk_jdata_arginfo() Argument [source]
Generate arginfo for dpgen init_bulk jdata.
- Returns:
- Argument
dpgen init_bulk jdata arginfo
- dpgen.data.arginfo.init_bulk_mdata_arginfo() Argument [source]
Generate arginfo for dpgen init_bulk mdata.
- Returns:
- Argument
arginfo
- dpgen.data.arginfo.init_reaction_jdata_arginfo() Argument [source]
Generate arginfo for dpgen init_reaction jdata.
- Returns:
- Argument
dpgen init_reaction jdata arginfo
- dpgen.data.arginfo.init_reaction_mdata_arginfo() Argument [source]
Generate arginfo for dpgen init_reaction mdata.
- Returns:
- Argument
arginfo
dpgen.data.gen module
dpgen.data.reaction module
input: trajectory 00: ReaxFF MD (lammps) 01: build dataset (mddatasetbuilder) 02: fp (gaussian) 03: convert to deepmd data output: data.