User Guide
Developer Guide
main()
main_parser()
parse_args()
status()
expand_idx()
expand_sys_str()
get_kspacing_kgamma_from_incar()
make_concurrent_learning_op()
make_conf_list()
make_naive_exploration_scheduler()
print_list_steps()
resubmit_concurrent_learning()
submit_concurrent_learning()
successful_step_keys()
wf_global_workflow()
workflow_concurrent_learning()
ConcurrentLearning
ConcurrentLearning.init_keys
ConcurrentLearning.input_artifacts
ConcurrentLearning.input_parameters
ConcurrentLearning.loop_keys
ConcurrentLearning.output_artifacts
ConcurrentLearning.output_parameters
ConcurrentLearningLoop
ConcurrentLearningLoop.input_artifacts
ConcurrentLearningLoop.input_parameters
ConcurrentLearningLoop.keys
ConcurrentLearningLoop.output_artifacts
ConcurrentLearningLoop.output_parameters
MakeBlockId
MakeBlockId.execute()
MakeBlockId.get_input_sign()
MakeBlockId.get_output_sign()
SchedulerWrapper
SchedulerWrapper.execute()
SchedulerWrapper.get_input_sign()
SchedulerWrapper.get_output_sign()
VaspInputs
VaspInputs.incar_from_file()
VaspInputs.incar_template
VaspInputs.make_kpoints()
VaspInputs.make_potcar()
VaspInputs.potcars
VaspInputs.potcars_from_file()
make_kspacing_kpoints()
CollectData
CollectData.execute()
CollectData.get_input_sign()
CollectData.get_output_sign()
MDSettings
MDSettings.to_str()
PrepDPTrain
PrepDPTrain.execute()
PrepDPTrain.get_input_sign()
PrepDPTrain.get_output_sign()
PrepExplorationTaskGroup
PrepLmp
PrepLmp.execute()
PrepLmp.get_input_sign()
PrepLmp.get_output_sign()
PrepVasp
PrepVasp.execute()
PrepVasp.get_input_sign()
PrepVasp.get_output_sign()
RunDPTrain
RunDPTrain.decide_init_model()
RunDPTrain.execute()
RunDPTrain.get_input_sign()
RunDPTrain.get_output_sign()
RunDPTrain.normalize_config()
RunDPTrain.training_args()
RunDPTrain.write_data_to_input_script()
RunDPTrain.write_other_to_input_script()
config_args()
RunLmp
RunLmp.execute()
RunLmp.get_input_sign()
RunLmp.get_output_sign()
RunLmp.lmp_args()
RunLmp.normalize_config()
RunVasp
RunVasp.execute()
RunVasp.get_input_sign()
RunVasp.get_output_sign()
RunVasp.normalize_config()
RunVasp.vasp_args()
SelectConfs
SelectConfs.execute()
SelectConfs.get_input_sign()
SelectConfs.get_output_sign()
ConcurrentLearningBlock
ConcurrentLearningBlock.input_artifacts
ConcurrentLearningBlock.input_parameters
ConcurrentLearningBlock.keys
ConcurrentLearningBlock.output_artifacts
ConcurrentLearningBlock.output_parameters
PrepRunDPTrain
PrepRunDPTrain.input_artifacts
PrepRunDPTrain.input_parameters
PrepRunDPTrain.keys
PrepRunDPTrain.output_artifacts
PrepRunDPTrain.output_parameters
PrepRunFp
PrepRunFp.input_artifacts
PrepRunFp.input_parameters
PrepRunFp.keys
PrepRunFp.output_artifacts
PrepRunFp.output_parameters
PrepRunLmp
PrepRunLmp.input_artifacts
PrepRunLmp.input_parameters
PrepRunLmp.keys
PrepRunLmp.output_artifacts
PrepRunLmp.output_parameters
AlloyConf
AlloyConf.generate_file_content()
AlloyConf.generate_systems()
gen_doc()
generate_alloy_conf_args()
generate_alloy_conf_file_content()
normalize()
chdir()
set_directory()
dflow_config()
find_slice_ranges()
get_last_iteration()
get_last_scheduler()
get_subkey()
print_keys_in_nice_format()
sort_slice_ops()
dump_object_to_file()
load_object_from_file()
run_command()
init_executor()
lebesgue_executor_args()
lebesgue_extra_args()
step_conf_args()
template_conf_args()
variant_executor()
BCC
BCC.gen_box()
BCC.numb_atoms()
BCC.poscar_unit()
DIAMOND
DIAMOND.gen_box()
DIAMOND.numb_atoms()
DIAMOND.poscar_unit()
FCC
FCC.gen_box()
FCC.numb_atoms()
FCC.poscar_unit()
HCP
HCP.gen_box()
HCP.numb_atoms()
HCP.poscar_unit()
SC
SC.gen_box()
SC.numb_atoms()
SC.poscar_unit()
generate_unit_cell()