dpgen.generator.lib package

Submodules

dpgen.generator.lib.abacus_scf module

dpgen.generator.lib.abacus_scf.get_abacus_STRU(STRU, INPUT=None, n_ele=None)[source]
dpgen.generator.lib.abacus_scf.get_abacus_input_parameters(INPUT)[source]
dpgen.generator.lib.abacus_scf.get_additional_from_STRU(geometry_inlines, nele)[source]
dpgen.generator.lib.abacus_scf.get_mass_from_STRU(geometry_inlines, inlines, atom_names)[source]
dpgen.generator.lib.abacus_scf.get_natoms_from_stru(geometry_inlines)[source]
dpgen.generator.lib.abacus_scf.make_abacus_scf_input(fp_params)[source]
dpgen.generator.lib.abacus_scf.make_abacus_scf_kpt(fp_params)[source]
dpgen.generator.lib.abacus_scf.make_abacus_scf_stru(sys_data, fp_pp_files, fp_orb_files=None, fp_dpks_descriptor=None, fp_params=None)[source]
dpgen.generator.lib.abacus_scf.make_kspacing_kpoints_stru(stru, kspacing)[source]
dpgen.generator.lib.abacus_scf.make_supercell_abacus(from_struct, super_cell)[source]

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.cp2k.iterdict(d, out_list, flag=None)[source]
Doc

a recursive expansion of dictionary into cp2k input

K

current key

V

current value

D

current dictionary under expansion

Flag

used to record dictionary state. if flag is None,

it means we are in top level dict. flag is a string.

dpgen.generator.lib.cp2k.make_cp2k_input(sys_data, fp_params)[source]
dpgen.generator.lib.cp2k.make_cp2k_input_from_external(sys_data, exinput_path)[source]
dpgen.generator.lib.cp2k.make_cp2k_xyz(sys_data)[source]
dpgen.generator.lib.cp2k.update_dict(old_d, update_d)[source]

a method to recursive update dict :old_d: old dictionary :update_d: some update value written in dictionary form

dpgen.generator.lib.cvasp module

dpgen.generator.lib.cvasp.runvasp(cmd, opt=False, max_errors=3, backup=False, auto_gamma=False, auto_npar=False, ediffg=- 0.05)[source]

cmd example: cmd=[‘mpirun’, ‘-np’, ‘32’ , ‘-machinefile’, ‘hosts’,’vasp_std’]

dpgen.generator.lib.ele_temp module

class dpgen.generator.lib.ele_temp.NBandsEsti(test_list)[source]

Bases: object

predict(target_dir, tolerance=0.5)[source]
save(fname)[source]

dpgen.generator.lib.gaussian module

dpgen.generator.lib.gaussian.detect_multiplicity(symbols)[source]
dpgen.generator.lib.gaussian.make_gaussian_input(sys_data, fp_params)[source]
dpgen.generator.lib.gaussian.take_cluster(old_conf_name, type_map, idx, jdata)[source]

dpgen.generator.lib.lammps module

dpgen.generator.lib.lammps.get_dumped_forces(file_name)[source]
dpgen.generator.lib.lammps.make_lammps_input(ensemble, conf_file, graphs, nsteps, dt, neidelay, trj_freq, mass_map, temp, jdata, tau_t=0.1, pres=None, tau_p=0.5, pka_e=None, ele_temp_f=None, ele_temp_a=None, max_seed=1000000, nopbc=False, deepmd_version='0.1')[source]

dpgen.generator.lib.make_calypso module

dpgen.generator.lib.make_calypso.make_calypso_input(nameofatoms, numberofatoms, numberofformula, volume, distanceofion, psoratio, popsize, maxstep, icode, split, vsc, maxnumatom, ctrlrange, pstress, fmax)[source]
dpgen.generator.lib.make_calypso.write_model_devi_out(devi, fname)[source]

dpgen.generator.lib.parse_calypso module

dpgen.generator.lib.pwmat module

dpgen.generator.lib.pwmat.input_upper(dinput)[source]
dpgen.generator.lib.pwmat.make_pwmat_input_dict(node1, node2, atom_config, ecut, e_error, rho_error, icmix=None, smearing=None, sigma=None, kspacing=0.5, flag_symm=None)[source]
dpgen.generator.lib.pwmat.make_pwmat_input_user_dict(fp_params)[source]
dpgen.generator.lib.pwmat.write_input_dict(input_dict)[source]

dpgen.generator.lib.pwscf module

dpgen.generator.lib.pwscf.cvt_1frame(fin, fout)[source]
dpgen.generator.lib.pwscf.get_atom_types(lines)[source]
dpgen.generator.lib.pwscf.get_block(lines, keyword, skip=0)[source]
dpgen.generator.lib.pwscf.get_cell(lines)[source]
dpgen.generator.lib.pwscf.get_coords(lines)[source]
dpgen.generator.lib.pwscf.get_energy(lines)[source]
dpgen.generator.lib.pwscf.get_force(lines)[source]
dpgen.generator.lib.pwscf.get_natoms(lines)[source]
dpgen.generator.lib.pwscf.get_stress(lines, cells)[source]
dpgen.generator.lib.pwscf.get_types(lines)[source]
dpgen.generator.lib.pwscf.make_pwscf_01_runctrl_dict(sys_data, idict)[source]
dpgen.generator.lib.pwscf.make_pwscf_input(sys_data, fp_pp_files, fp_params, user_input=True)[source]

dpgen.generator.lib.run_calypso module

calypso as model devi engine:
  1. gen_structures

  2. analysis

  3. model devi

dpgen.generator.lib.run_calypso.analysis(iter_index, jdata, calypso_run_opt_path, calypso_model_devi_path)[source]
dpgen.generator.lib.run_calypso.gen_structures(iter_index, jdata, mdata)[source]
dpgen.generator.lib.run_calypso.run_calypso_model_devi(iter_index, jdata, mdata)[source]

dpgen.generator.lib.siesta module

dpgen.generator.lib.siesta.make_siesta_input(sys_data, fp_pp_files, fp_params)[source]

dpgen.generator.lib.utils module

dpgen.generator.lib.utils.cmd_append_log(cmd, log_file)[source]
dpgen.generator.lib.utils.copy_file_list(file_list, from_path, to_path)[source]
dpgen.generator.lib.utils.create_path(path)[source]
dpgen.generator.lib.utils.log_iter(task, ii, jj)[source]
dpgen.generator.lib.utils.log_task(message)[source]
dpgen.generator.lib.utils.make_iter_name(iter_index)[source]
dpgen.generator.lib.utils.record_iter(record, ii, jj)[source]
dpgen.generator.lib.utils.repeat_to_length(string_to_expand, length)[source]
dpgen.generator.lib.utils.replace(file_name, pattern, subst)[source]

Symlink user-defined forward_common_files Current path should be work_path, such as 00.train

mdatadict

machine parameters

task_type: str

task_type, such as “train”

work_pathstr

work_path, such as “iter.000001/00.train”

None

dpgen.generator.lib.vasp module

dpgen.generator.lib.vasp.incar_upper(dincar)[source]
dpgen.generator.lib.vasp.make_vasp_incar_user_dict(fp_params)[source]
dpgen.generator.lib.vasp.write_incar_dict(incar_dict)[source]