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.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.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
calypso as model devi engine: 1. gen_structures 2. analysis 3. model devi.
- dpgen.generator.lib.run_calypso.gen_main(iter_index, jdata, mdata, caly_run_opt_list, gen_idx)[source]
dpgen.generator.lib.siesta module
dpgen.generator.lib.utils module
- dpgen.generator.lib.utils.symlink_user_forward_files(mdata, task_type, work_path, task_format=None)[source]
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