DPGEN2’s documentation

DPGEN2 is the 2nd generation of the Deep Potential GENerator.

Important

The project DeePMD-kit is licensed under GNU LGPLv3.0.

User Guide

• Guide on dpgen2 commands
  • Submit a workflow
  • Check the convergence of a workflow
  • Watch the progress of a workflow
  • Show the keys of steps
  • Resubmit a workflow
• Command line interface
  • Named Arguments
  • Valid subcommands
  • Sub-commands
    • submit
    • resubmit
    • showkey
    • status
    • download
    • watch
    • terminate
    • stop
    • suspend
    • delete
    • retry
    • resume
• Guide on writing input scripts for dpgen2 commands
  • Preliminaries
  • The input script for all dpgen2 commands
  • The input script for submit and resubmit
    • Inputs
    • Training
    • Exploration
    • FP
    • Configuration of dflow step
• Arguments of the submit script
• DPGEN2 configurations
  • Op configs
    • RunDPTrain
    • RunLmp
    • RunVasp
  • Alloy configs
  • Task group configs
  • Step configs

Developer Guide

• Developers’ guide
  • The concurrent learning algorithm
  • Overview of the DPGEN2 Implementation
  • The DPGEN2 workflow
    • Inside the block operator
    • The exploration strategy
  • How to contribute
• Operators
  • The super-OP PrepRunDPTrain
  • The OP RunDPTrain
• Exploration
  • Stage scheduler
  • Exploration task groups
  • Configuration selector
• DPGEN2 API
  • dpgen2 package
    • Subpackages
      • dpgen2.conf package
        • Submodules
        • dpgen2.conf.alloy_conf module
        • dpgen2.conf.conf_generator module
        • dpgen2.conf.file_conf module
        • dpgen2.conf.unit_cells module
      • dpgen2.entrypoint package
        • Submodules
        • dpgen2.entrypoint.args module
        • dpgen2.entrypoint.common module
        • dpgen2.entrypoint.download module
        • dpgen2.entrypoint.main module
        • dpgen2.entrypoint.showkey module
        • dpgen2.entrypoint.status module
        • dpgen2.entrypoint.submit module
        • dpgen2.entrypoint.watch module
        • dpgen2.entrypoint.workflow module
      • dpgen2.exploration package
        • Subpackages
      • dpgen2.flow package
        • Submodules
        • dpgen2.flow.dpgen_loop module
      • dpgen2.fp package
        • Submodules
        • dpgen2.fp.gaussian module
        • dpgen2.fp.prep_fp module
        • dpgen2.fp.run_fp module
        • dpgen2.fp.vasp module
        • dpgen2.fp.vasp_input module
      • dpgen2.op package
        • Submodules
        • dpgen2.op.collect_data module
        • dpgen2.op.md_settings module
        • dpgen2.op.prep_dp_train module
        • dpgen2.op.prep_lmp module
        • dpgen2.op.run_dp_train module
        • dpgen2.op.run_lmp module
        • dpgen2.op.select_confs module
      • dpgen2.superop package
        • Submodules
        • dpgen2.superop.block module
        • dpgen2.superop.prep_run_dp_train module
        • dpgen2.superop.prep_run_fp module
        • dpgen2.superop.prep_run_lmp module
      • dpgen2.utils package
        • Submodules
        • dpgen2.utils.bohrium_config module
        • dpgen2.utils.chdir module
        • dpgen2.utils.dflow_config module
        • dpgen2.utils.dflow_query module
        • dpgen2.utils.download_dpgen2_artifacts module
        • dpgen2.utils.obj_artifact module
        • dpgen2.utils.run_command module
        • dpgen2.utils.step_config module
    • Submodules
    • dpgen2.constants module

• Index

• Module Index

• Search Page