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)

dpgen.generator.lib.abacus_scf.get_abacus_input_parameters(INPUT)

dpgen.generator.lib.abacus_scf.get_additional_from_STRU(geometry_inlines, nele)

dpgen.generator.lib.abacus_scf.get_mass_from_STRU(geometry_inlines, atom_names)

dpgen.generator.lib.abacus_scf.get_natoms_from_stru(geometry_inlines)

dpgen.generator.lib.abacus_scf.make_abacus_scf_input(fp_params, extra_file_path='')

dpgen.generator.lib.abacus_scf.make_abacus_scf_kpt(fp_params)

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, type_map=None, pporb='')

dpgen.generator.lib.abacus_scf.make_kspacing_kpoints_stru(stru, kspacing)

dpgen.generator.lib.abacus_scf.make_supercell_abacus(from_struct, super_cell)

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, indent=0)

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. :indent: intent for current section.

dpgen.generator.lib.cp2k.make_cp2k_input(sys_data, fp_params)

dpgen.generator.lib.cp2k.make_cp2k_input_from_external(sys_data, exinput_path)

dpgen.generator.lib.cp2k.make_cp2k_xyz(sys_data)

dpgen.generator.lib.cp2k.update_dict(old_d, update_d)

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)

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)

Bases: object

Methods

predict
save

predict(target_dir, tolerance=0.5)

save(fname)

dpgen.generator.lib.gaussian module

dpgen.generator.lib.gaussian.detect_multiplicity(symbols)

dpgen.generator.lib.gaussian.make_gaussian_input(sys_data, fp_params)

dpgen.generator.lib.gaussian.take_cluster(old_conf_name, type_map, idx, jdata)

dpgen.generator.lib.lammps module

dpgen.generator.lib.lammps.get_all_dumped_forces(file_name)

dpgen.generator.lib.lammps.get_dumped_forces(file_name)

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', nbeads=None)

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)

dpgen.generator.lib.make_calypso.write_model_devi_out(devi, fname)

dpgen.generator.lib.parse_calypso module

dpgen.generator.lib.pwmat module

dpgen.generator.lib.pwmat.input_upper(dinput)

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)

dpgen.generator.lib.pwmat.make_pwmat_input_user_dict(fp_params)

dpgen.generator.lib.pwmat.write_input_dict(input_dict)

dpgen.generator.lib.pwscf module

dpgen.generator.lib.pwscf.cvt_1frame(fin, fout)

dpgen.generator.lib.pwscf.get_atom_types(lines)

dpgen.generator.lib.pwscf.get_block(lines, keyword, skip=0)

dpgen.generator.lib.pwscf.get_cell(lines)

dpgen.generator.lib.pwscf.get_coords(lines)

dpgen.generator.lib.pwscf.get_energy(lines)

dpgen.generator.lib.pwscf.get_force(lines)

dpgen.generator.lib.pwscf.get_natoms(lines)

dpgen.generator.lib.pwscf.get_stress(lines, cells)

dpgen.generator.lib.pwscf.get_types(lines)

dpgen.generator.lib.pwscf.make_pwscf_01_runctrl_dict(sys_data, idict)

dpgen.generator.lib.pwscf.make_pwscf_input(sys_data, fp_pp_files, fp_params, user_input=True)

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_model_devi_path)

dpgen.generator.lib.run_calypso.gen_main(iter_index, jdata, mdata, caly_run_opt_list, gen_idx)

dpgen.generator.lib.run_calypso.gen_structures(iter_index, jdata, mdata, caly_run_path, current_idx, length_of_caly_runopt_list)

dpgen.generator.lib.run_calypso.run_calypso_model_devi(iter_index, jdata, mdata)

dpgen.generator.lib.siesta module

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

dpgen.generator.lib.utils module

dpgen.generator.lib.utils.check_api_version(mdata)

Check if the API version in mdata is at least 1.0.

dpgen.generator.lib.utils.cmd_append_log(cmd, log_file)

dpgen.generator.lib.utils.copy_file_list(file_list, from_path, to_path)

dpgen.generator.lib.utils.create_path(path)

dpgen.generator.lib.utils.log_iter(task, ii, jj)

dpgen.generator.lib.utils.log_task(message)

dpgen.generator.lib.utils.make_iter_name(iter_index)

dpgen.generator.lib.utils.record_iter(record, ii, jj)

dpgen.generator.lib.utils.repeat_to_length(string_to_expand, length)

dpgen.generator.lib.utils.replace(file_name, pattern, subst)

dpgen.generator.lib.utils.symlink_user_forward_files(mdata, task_type, work_path, task_format=None)

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

Parameters:

mdatadict

machine parameters

task_typestr

task_type, such as “train”

work_pathstr

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

task_formatdict

formats of tasks

Returns:

None

dpgen.generator.lib.vasp module

dpgen.generator.lib.vasp.incar_upper(dincar)

dpgen.generator.lib.vasp.make_vasp_incar_user_dict(fp_params)

dpgen.generator.lib.vasp.write_incar_dict(incar_dict)