dpgen.tools package

Submodules

dpgen.tools.auto_gen_param module

class dpgen.tools.auto_gen_param.Iteration(temps, nsteps_list=[500, 500, 1000, 1000, 3000, 3000, 6000, 6000], sub_iteration_num=8, ensemble='npt', press=[1.0, 10.0, 100.0, 1000.0, 5000.0, 10000.0, 20000.0, 50000.0], trj_freq=10)[source]

Bases: object

current_num_of_itearation = 0
current_num_of_sub_itearation = 0
gen_sub_iter(system_list)[source]
property index_iteration
classmethod register_iteration()[source]
classmethod register_sub_iteartion()[source]
class dpgen.tools.auto_gen_param.System(system_prefix='')[source]

Bases: object

add_sub_system(idx2, files_list)[source]
current_num_of_sub_systems = 0
current_num_of_system = 0
get_sub_system()[source]
property index_system
classmethod register_sub_system()[source]
classmethod register_system()[source]
dpgen.tools.auto_gen_param.auto_gen_param(args)[source]
dpgen.tools.auto_gen_param.default_map_generator(map_list=[1, 1, 2, 2, 2, 4, 4, 4], data_list=None)[source]
dpgen.tools.auto_gen_param.default_temps_generator(melt_point, temps_intervel=0.1, num_temps=5)[source]
dpgen.tools.auto_gen_param.get_basic_param_json(melt_point, out_param_filename='param_basic.json', scan_dir='./', file_name='POSCAR', init_file_name='type.raw', min_allow_files_num=16, map_list=[1, 1, 2, 2, 2, 4, 4, 4], meta_iter_num=4, sub_iteration_num=8, map_iterator=None, nsteps_list=[500, 500, 1000, 1000, 3000, 3000, 6000, 6000], press=[1.0, 10.0, 100.0, 1000.0, 5000.0, 10000.0, 20000.0, 50000.0], temps_iterator=None, ensemble='npt', trj_freq=10, temps_intervel=0.1, num_temps=5)[source]
dpgen.tools.auto_gen_param.get_init_data_sys(scan_dir='./', init_file_name='type.raw')[source]
dpgen.tools.auto_gen_param.get_model_devi_jobs(melt_point, system_list, nsteps_list=[500, 500, 1000, 1000, 3000, 3000, 6000, 6000], press=[1.0, 10.0, 100.0, 1000.0, 5000.0, 10000.0, 20000.0, 50000.0], meta_iter_num=4, sub_iteration_num=8, temps_iterator=None, ensemble='npt', trj_freq=10, temps_intervel=0.1, num_temps=5)[source]
dpgen.tools.auto_gen_param.get_sys_configs(system_list)[source]
dpgen.tools.auto_gen_param.get_system_list(system_dict, map_list=[1, 1, 2, 2, 2, 4, 4, 4], meta_iter_num=4, sub_iteration_num=8, map_iterator=None, file_name='POSCAR')[source]

:Exmaple [[‘000000’, ‘000001’,], [‘00000[2-9]’,], [‘00001?’, ‘000020’,],]

dpgen.tools.auto_gen_param.scan_files(scan_dir='./', file_name='POSCAR', min_allow_files_num=20)[source]

dpgen.tools.collect_data module

dpgen.tools.collect_data.collect_data(target_folder, param_file, output, verbose=True)[source]
dpgen.tools.collect_data.file_len(fname)[source]

dpgen.tools.relabel module

dpgen.tools.relabel.copy_pp_files(tdir, fp_pp_path, fp_pp_files)[source]
dpgen.tools.relabel.create_init_tasks(target_folder, param_file, output, fp_json, verbose=True)[source]
dpgen.tools.relabel.create_tasks(target_folder, param_file, output, fp_json, verbose=True, numb_iter=- 1)[source]
dpgen.tools.relabel.get_lmp_info(input_file)[source]
dpgen.tools.relabel.make_pwscf(tdir, fp_params, mass_map, fp_pp_path, fp_pp_files, user_input)[source]
dpgen.tools.relabel.make_siesta(tdir, fp_params, fp_pp_path, fp_pp_files)[source]
dpgen.tools.relabel.make_vasp(tdir, fp_params)[source]
dpgen.tools.relabel.make_vasp_incar(tdir, fp_incar)[source]

dpgen.tools.run_report module

dpgen.tools.run_report.run_report(args)[source]

dpgen.tools.stat_iter module

dpgen.tools.stat_iter.stat_iter(target_folder, param_file='param.json', verbose=True, mute=False)[source]

dpgen.tools.stat_sys module

dpgen.tools.stat_sys.ascii_hist(count)[source]
dpgen.tools.stat_sys.run_report(args)[source]
dpgen.tools.stat_sys.stat_sys(target_folder, param_file='param.json', verbose=True, mute=False)[source]

dpgen.tools.stat_time module

dpgen.tools.stat_time.stat_time(target_folder, param_file='param.json', verbose=True, mute=False)[source]