dpgen.simplify package

Submodules

dpgen.simplify.arginfo module

dpgen.simplify.arginfo.fp_args() List[Argument][source]

Generate arginfo for fp.

List[Argument]

arginfo

dpgen.simplify.arginfo.fp_style_variant_type_args() Variant[source]

Generate variant for fp style variant type.

Variant

variant for fp style

dpgen.simplify.arginfo.general_simplify_arginfo() Argument[source]

General simplify arginfo.

Argument

arginfo

dpgen.simplify.arginfo.simplify_jdata_arginfo() Argument[source]

Generate arginfo for dpgen simplify jdata.

Argument

arginfo

dpgen.simplify.arginfo.simplify_mdata_arginfo() Argument[source]

Generate arginfo for dpgen simplify mdata.

Argument

arginfo

dpgen.simplify.simplify module

Simplify dataset (minimize the dataset size).

Init: pick up init data from dataset randomly

Iter: 00: train models (same as generator) 01: calculate model deviations of the rest dataset, pick up data with proper model deviaiton 02: fp (optional, if the original dataset do not have fp data, same as generator)

dpgen.simplify.simplify.gen_simplify(args)[source]
dpgen.simplify.simplify.get_multi_system(path, jdata)[source]
dpgen.simplify.simplify.get_system_cls(jdata)[source]
dpgen.simplify.simplify.init_model(iter_index, jdata, mdata)[source]
dpgen.simplify.simplify.init_pick(iter_index, jdata, mdata)[source]

pick up init data from dataset randomly

dpgen.simplify.simplify.make_fp(iter_index, jdata, mdata)[source]
dpgen.simplify.simplify.make_fp_calculation(iter_index, jdata)[source]
dpgen.simplify.simplify.make_fp_configs(iter_index, jdata)[source]
dpgen.simplify.simplify.make_fp_gaussian(iter_index, jdata)[source]
dpgen.simplify.simplify.make_fp_labeled(iter_index, jdata)[source]
dpgen.simplify.simplify.make_fp_vasp(iter_index, jdata)[source]
dpgen.simplify.simplify.make_model_devi(iter_index, jdata, mdata)[source]

calculate the model deviation of the rest idx

dpgen.simplify.simplify.post_model_devi(iter_index, jdata, mdata)[source]

calculate the model deviation

dpgen.simplify.simplify.run_iter(param_file, machine_file)[source]

init (iter 0): init_pick

tasks (iter > 0): 00 make_train (same as generator) 01 run_train (same as generator) 02 post_train (same as generator) 03 make_model_devi 04 run_model_devi 05 post_model_devi 06 make_fp 07 run_fp (same as generator) 08 post_fp (same as generator)

dpgen.simplify.simplify.run_model_devi(iter_index, jdata, mdata)[source]

submit dp test tasks