dpgen init_reaction parameters dpgen init_reaction machine parameters Simplify Simplify dpgen simplify parameters dpgen simplify machine parameters Auto test Autotest Overview: Autotest for Deep Generator Relaxation Relaxation get started and input examples ...
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 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 init_reaction: Generating initial data for reactive systems. dpgen simplify: Reducing the amount of existing dataset. dpgen autotest: Autotest for Deep Potential. For detailed usage and parameters, readDP-GEN documentation. Tutorials: basic tutorials for DP-GEN. ...
dpgen init_reaction jdata arginfo dpgen.data.arginfo.init_reaction_mdata_arginfo() → Argument[source]# Generate arginfo for dpgen init_reaction mdata. Returns: Argument arginfo dpgen.data.arginfo.init_surf_jdata_arginfo() → Argument[source]# Generate arginfo for dpgen init_surf jdata...
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 the amount of existing dataset. dpgen autotest: Autotest for Deep Potential.For...
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 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 the amount of existing dataset. dpgen autotest: Autotest for Deep Potential.For...
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...