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_
usage: dpgen [-h] {init_surf,init_bulk,auto_gen_param,init_reaction,run,run/report,collect,simplify,autotest,db,gui} ... dpgen is a convenient script that uses DeepGenerator to prepare initial data, drive DeepMDkit and analyze results. This script works based on several sub-commands with...
positional arguments: {init_surf,init_bulk,auto_gen_param,init_reaction,run,run/report,collect,simplify,test,db} init_surf Generating initial data for surface systems. init_bulk Generating initial data for bulk systems. auto_gen_param auto gen param.json init_reaction Generating initial data for ...
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. ...
init_bulk_mdata/api_version (Argument) init_reaction_mdata/api_version (Argument) init_surf_mdata/api_version (Argument) run_mdata/api_version (Argument) simplify_mdata/api_version (Argument) append_script: init_bulk_mdata/fp/resources/append_script (Argument) init_reaction_mdata/build/re...
dpgen.data.reaction module input: trajectory 00: ReaxFF MD (lammps) 01: build dataset (mddatasetbuilder) 02: fp (gaussian) 03: convert to deepmd data output: data. dpgen.data.reaction.convert_data(jdata)[source] dpgen.data.reaction.gen_init_reaction(args)[source] dpgen.data.reaction...
dpgen/data/reaction.py dpgen/tools/collect_data.py dpgen/generator/lib/pwmat.py dpgen/generator/run.py dpgen/auto_test/lib/lmp.py 🧰 Additional context used 🪛 Ruff (0.8.0) dpgen/auto_test/Gamma.py 476-476: Use format specifiers instead of percent format (UP031) 🔇 Additiona...
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_...
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build(deps): bump codecov/codecov-action from 4 to 5 (#1673) Nov 23, 2024 doc Fix: ignore UP031 (#1683) Dec 5, 2024 dpgen fix bug in reading abacus stru (#1714) Feb 21, 2025 examples docs: removeset_prefix(#1537) May 7, 2024 ...