init_reaction_mdata: type: dict argument path: init_reaction_mdata machine.json file api_version: type: str, optional, default: 1.0 argument path: init_reaction_mdata/api_version Please set to 1.0 deepmd_version: type: str, optional, default: 2 argument path: init_reaction_mdata/deepmd_...
dpgen run: Main process of Deep Potential Generator. Init: Generating initial data. dpgen init_bulk: Generating initial data for bulk systems. dpgen init_surf: Generating initial data for surface systems. dpgen init_reaction: Generating initial data for reactive systems. dpgen simplify: Reducing...
dpgen -h Description --- usage: dpgen [-h] {init_surf,init_bulk,auto_gen_param,init_reaction,run,run/report,collect,simplify,test,db} ... dpgen is a convenient script that uses DeepGenerator to prepare initial data, drive DeepMDkit and analyze results. This script works based on sever...
dpgen/auto_test/EOS.py Refined parameter handling in __init__ and make_confs methods; added linter comments. dpgen/auto_test/Elastic.py Added linter comment in make_confs; removed unused comment. dpgen/auto_test/Gamma.py Added comments for clarity and linter compliance in make_confs and...
argument path:init_reaction_jdata/cutoff Cutoff radius to take clusters from the trajectory. Note that only a complete molecule or free radical will be taken. dataset_size:# type:int argument path:init_reaction_jdata/dataset_size Collected dataset size for each bond type. ...