dpgen package
Subpackages
- dpgen.auto_test package
- Subpackages
- dpgen.auto_test.lib package
- Submodules
- dpgen.auto_test.lib.abacus module
- dpgen.auto_test.lib.crys module
- dpgen.auto_test.lib.lammps module
- dpgen.auto_test.lib.lmp module
- dpgen.auto_test.lib.mfp_eosfit module
- dpgen.auto_test.lib.pwscf module
- dpgen.auto_test.lib.siesta module
- dpgen.auto_test.lib.util module
- dpgen.auto_test.lib.utils module
- dpgen.auto_test.lib.vasp module
- dpgen.auto_test.lib package
- Submodules
- dpgen.auto_test.ABACUS module
- dpgen.auto_test.EOS module
- dpgen.auto_test.Elastic module
- dpgen.auto_test.Gamma module
- dpgen.auto_test.Interstitial module
- dpgen.auto_test.Lammps module
- dpgen.auto_test.Property module
- dpgen.auto_test.Surface module
- dpgen.auto_test.Task module
- dpgen.auto_test.VASP module
- dpgen.auto_test.Vacancy module
- dpgen.auto_test.calculator module
- dpgen.auto_test.common_equi module
- dpgen.auto_test.common_prop module
- dpgen.auto_test.gen_confs module
- dpgen.auto_test.mpdb module
- dpgen.auto_test.refine module
- dpgen.auto_test.reproduce module
- dpgen.auto_test.run module
- Subpackages
- dpgen.collect package
- 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
- dpgen.data.tools package
- Submodules
- dpgen.data.arginfo module
- dpgen.data.gen module
class_cell_type()
coll_abacus_md()
coll_vasp_md()
create_path()
gen_init_bulk()
make_abacus_md()
make_abacus_relax()
make_combines()
make_scale()
make_scale_ABACUS()
make_super_cell()
make_super_cell_ABACUS()
make_super_cell_STRU()
make_super_cell_poscar()
make_unit_cell()
make_unit_cell_ABACUS()
make_vasp_md()
make_vasp_relax()
out_dir_name()
pert_scaled()
place_element()
place_element_ABACUS()
poscar_ele()
poscar_natoms()
poscar_scale()
poscar_scale_abacus()
poscar_scale_cartesian()
poscar_scale_direct()
poscar_shuffle()
replace()
run_abacus_md()
run_abacus_relax()
run_vasp_md()
run_vasp_relax()
shuffle_stru_data()
stru_ele()
- dpgen.data.reaction module
- dpgen.data.surf module
class_cell_type()
create_path()
gen_init_surf()
make_combines()
make_scale()
make_super_cell_pymatgen()
make_unit_cell()
make_vasp_relax()
out_dir_name()
pert_scaled()
place_element()
poscar_ele()
poscar_elong()
poscar_natoms()
poscar_scale()
poscar_scale_cartesian()
poscar_scale_direct()
poscar_shuffle()
replace()
run_vasp_relax()
- Subpackages
- dpgen.database package
- dpgen.dispatcher package
- dpgen.generator package
- Subpackages
- dpgen.generator.lib package
- Submodules
- dpgen.generator.lib.abacus_scf module
- dpgen.generator.lib.calypso_check_outcar module
- dpgen.generator.lib.calypso_run_model_devi module
- dpgen.generator.lib.calypso_run_opt module
- dpgen.generator.lib.cp2k module
- dpgen.generator.lib.cvasp module
- dpgen.generator.lib.ele_temp module
- dpgen.generator.lib.gaussian module
- dpgen.generator.lib.lammps module
- dpgen.generator.lib.make_calypso module
- dpgen.generator.lib.parse_calypso module
- dpgen.generator.lib.pwmat module
- dpgen.generator.lib.pwscf module
- dpgen.generator.lib.run_calypso module
- dpgen.generator.lib.siesta module
- dpgen.generator.lib.utils module
- dpgen.generator.lib.vasp module
- dpgen.generator.lib package
- Submodules
- dpgen.generator.arginfo module
basic_args()
data_args()
fp_args()
fp_style_abacus_args()
fp_style_amber_diff_args()
fp_style_cp2k_args()
fp_style_gaussian_args()
fp_style_siesta_args()
fp_style_variant_type_args()
fp_style_vasp_args()
model_devi_amber_args()
model_devi_args()
model_devi_jobs_args()
model_devi_jobs_rev_mat_args()
model_devi_jobs_template_args()
model_devi_lmp_args()
run_jdata_arginfo()
run_mdata_arginfo()
training_args()
- dpgen.generator.run module
check_bad_box()
check_cluster()
copy_model()
detect_batch_size()
dump_to_deepmd_raw()
expand_idx()
expand_matrix_values()
find_only_one_key()
gen_run()
get_atomic_masses()
get_job_names()
get_sys_index()
make_fp()
make_fp_abacus_scf()
make_fp_amber_diff()
make_fp_cp2k()
make_fp_gaussian()
make_fp_pwmat()
make_fp_pwscf()
make_fp_siesta()
make_fp_task_name()
make_fp_vasp()
make_fp_vasp_cp_cvasp()
make_fp_vasp_incar()
make_fp_vasp_kp()
make_model_devi()
make_model_devi_conf_name()
make_model_devi_task_name()
make_pwmat_input()
make_train()
make_vasp_incar()
make_vasp_incar_ele_temp()
parse_cur_job()
parse_cur_job_revmat()
parse_cur_job_sys_revmat()
poscar_natoms()
poscar_shuffle()
poscar_to_conf()
post_fp()
post_fp_abacus_scf()
post_fp_amber_diff()
post_fp_check_fail()
post_fp_cp2k()
post_fp_gaussian()
post_fp_pwmat()
post_fp_pwscf()
post_fp_siesta()
post_fp_vasp()
post_model_devi()
post_train()
revise_by_keys()
revise_lmp_input_dump()
revise_lmp_input_model()
revise_lmp_input_plm()
run_fp()
run_fp_inner()
run_iter()
run_md_model_devi()
run_model_devi()
run_train()
set_version()
sys_link_fp_vasp_pp()
update_mass_map()
- Subpackages
- dpgen.remote package
- dpgen.simplify package
- dpgen.tools package
- Submodules
- dpgen.tools.auto_gen_param module
- dpgen.tools.collect_data module
- dpgen.tools.relabel module
- dpgen.tools.run_report module
- dpgen.tools.stat_iter module
- dpgen.tools.stat_sys module
- dpgen.tools.stat_time module
Submodules
dpgen.arginfo module
dpgen.main module
dpgen.util module
- dpgen.util.convert_training_data_to_hdf5(input_files: List[str], h5_file: str)[source]
Convert training data to HDF5 format and update the input files.
- Parameters:
- input_fileslist of str
DeePMD-kit input file names
- h5_filestr
HDF5 file name
- dpgen.util.expand_sys_str(root_dir: str | Path) List[str] [source]
Recursively iterate over directories taking those that contain type.raw file.
If root_dir is a file but not a directory, it will be assumed as an HDF5 file.
- Parameters:
- root_dirUnion[str, Path]
starting directory
- Returns:
- List[str]
list of string pointing to system directories