dpgen.data package

Subpackages

Submodules

dpgen.data.arginfo module

dpgen.data.arginfo.init_bulk_mdata_arginfo() Argument[source]

Generate arginfo for dpgen init_bulk mdata.

Argument

arginfo

dpgen.data.arginfo.init_reaction_jdata_arginfo() Argument[source]

Generate arginfo for dpgen init_reaction jdata.

Argument

dpgen init_reaction jdata arginfo

dpgen.data.arginfo.init_reaction_mdata_arginfo() Argument[source]

Generate arginfo for dpgen init_reaction mdata.

Argument

arginfo

dpgen.data.arginfo.init_surf_mdata_arginfo() Argument[source]

Generate arginfo for dpgen init_surf mdata.

Argument

arginfo

dpgen.data.gen module

dpgen.data.gen.class_cell_type(jdata)[source]
dpgen.data.gen.coll_abacus_md(jdata)[source]
dpgen.data.gen.coll_vasp_md(jdata)[source]
dpgen.data.gen.create_path(path, back=False)[source]
dpgen.data.gen.gen_init_bulk(args)[source]
dpgen.data.gen.make_abacus_md(jdata, mdata)[source]
dpgen.data.gen.make_abacus_relax(jdata, mdata)[source]
dpgen.data.gen.make_combines(dim, natoms)[source]
dpgen.data.gen.make_scale(jdata)[source]
dpgen.data.gen.make_scale_ABACUS(jdata)[source]
dpgen.data.gen.make_super_cell(jdata)[source]
dpgen.data.gen.make_super_cell_ABACUS(jdata, stru_data)[source]
dpgen.data.gen.make_super_cell_STRU(jdata)[source]
dpgen.data.gen.make_super_cell_poscar(jdata)[source]
dpgen.data.gen.make_unit_cell(jdata)[source]
dpgen.data.gen.make_unit_cell_ABACUS(jdata)[source]
dpgen.data.gen.make_vasp_md(jdata, mdata)[source]
dpgen.data.gen.make_vasp_relax(jdata, mdata)[source]
dpgen.data.gen.out_dir_name(jdata)[source]
dpgen.data.gen.pert_scaled(jdata)[source]
dpgen.data.gen.place_element(jdata)[source]
dpgen.data.gen.place_element_ABACUS(jdata, supercell_stru)[source]
dpgen.data.gen.poscar_ele(poscar_in, poscar_out, eles, natoms)[source]
dpgen.data.gen.poscar_natoms(lines)[source]
dpgen.data.gen.poscar_scale(poscar_in, poscar_out, scale)[source]
dpgen.data.gen.poscar_scale_abacus(poscar_in, poscar_out, scale, jdata)[source]
dpgen.data.gen.poscar_scale_cartesian(str_in, scale)[source]
dpgen.data.gen.poscar_scale_direct(str_in, scale)[source]
dpgen.data.gen.poscar_shuffle(poscar_in, poscar_out)[source]
dpgen.data.gen.replace(file_name, pattern, subst)[source]
dpgen.data.gen.run_abacus_md(jdata, mdata)[source]
dpgen.data.gen.run_abacus_relax(jdata, mdata)[source]
dpgen.data.gen.run_vasp_md(jdata, mdata)[source]
dpgen.data.gen.run_vasp_relax(jdata, mdata)[source]
dpgen.data.gen.shuffle_stru_data(supercell_stru)[source]
dpgen.data.gen.stru_ele(supercell_stru, stru_out, eles, natoms, jdata, path_work)[source]

dpgen.data.reaction module

input: trajectory 00: ReaxFF MD (lammps) 01: build dataset (mddatasetbuilder) 02: fp (gaussian) 03: convert to deepmd data output: data

dpgen.data.reaction.convert_data(jdata)[source]
dpgen.data.reaction.gen_init_reaction(args)[source]

link lammpstrj

dpgen.data.reaction.make_lmp(jdata)[source]
dpgen.data.reaction.run_build_dataset(jdata, mdata, log_file='build_log')[source]
dpgen.data.reaction.run_fp(jdata, mdata, log_file='output', forward_common_files=[])[source]
dpgen.data.reaction.run_reaxff(jdata, mdata, log_file='reaxff_log')[source]

dpgen.data.surf module

dpgen.data.surf.class_cell_type(jdata)[source]
dpgen.data.surf.create_path(path)[source]
dpgen.data.surf.gen_init_surf(args)[source]
dpgen.data.surf.make_combines(dim, natoms)[source]
dpgen.data.surf.make_scale(jdata)[source]
dpgen.data.surf.make_super_cell_pymatgen(jdata)[source]
dpgen.data.surf.make_unit_cell(jdata)[source]
dpgen.data.surf.make_vasp_relax(jdata)[source]
dpgen.data.surf.out_dir_name(jdata)[source]
dpgen.data.surf.pert_scaled(jdata)[source]
dpgen.data.surf.place_element(jdata)[source]
dpgen.data.surf.poscar_ele(poscar_in, poscar_out, eles, natoms)[source]
dpgen.data.surf.poscar_elong(poscar_in, poscar_out, elong, shift_center=True)[source]
dpgen.data.surf.poscar_natoms(poscar_in)[source]
dpgen.data.surf.poscar_scale(poscar_in, poscar_out, scale)[source]
dpgen.data.surf.poscar_scale_cartesian(str_in, scale)[source]
dpgen.data.surf.poscar_scale_direct(str_in, scale)[source]
dpgen.data.surf.poscar_shuffle(poscar_in, poscar_out)[source]
dpgen.data.surf.replace(file_name, pattern, subst)[source]
dpgen.data.surf.run_vasp_relax(jdata, mdata)[source]