pfd.exploration package

Subpackages

• pfd.exploration.converge package
  • Submodules
  • pfd.exploration.converge.check_conv module
    • CheckConv
      • CheckConv.args()
      • CheckConv.check_conv()
      • CheckConv.doc()
      • CheckConv.get_checker()
      • CheckConv.get_checkers()
      • CheckConv.register()
    • ConvReport
      • ConvReport.converged
      • ConvReport.criteria
      • ConvReport.energy_rmse
      • ConvReport.force_rmse
      • ConvReport.frame
      • ConvReport.iteration
      • ConvReport.selected_frame
      • ConvReport.stage
      • ConvReport.type
      • ConvReport.unconverged_frame
  • pfd.exploration.converge.conf_filter_conv module
    • ConfFilterConv
      • ConfFilterConv.check()
      • ConfFilterConv.get_filter()
      • ConfFilterConv.get_filters()
      • ConfFilterConv.register()
    • ConfFiltersConv
      • ConfFiltersConv.add()
      • ConfFiltersConv.check()
  • pfd.exploration.converge.energy_conv module
    • EnerConvRMSE
      • EnerConvRMSE.args()
      • EnerConvRMSE.check_conv()
      • EnerConvRMSE.doc()
  • pfd.exploration.converge.energy_conv_filter module
    • EnerConfFilter
      • EnerConfFilter.args()
      • EnerConfFilter.check()
      • EnerConfFilter.doc()
    • ForceConfFilter
      • ForceConfFilter.args()
      • ForceConfFilter.check()
      • ForceConfFilter.doc()
  • pfd.exploration.converge.force_conv module
    • ForceConvRMSE
      • ForceConvRMSE.args()
      • ForceConvRMSE.check_conv()
      • ForceConvRMSE.doc()
  • Module contents
• pfd.exploration.inference package
  • Submodules
  • pfd.exploration.inference.eval_dp module
    • DPTest
      • DPTest.args()
      • DPTest.doc()
      • DPTest.evaluate()
      • DPTest.inference()
      • DPTest.load_model()
      • DPTest.read_data()
      • DPTest.read_data_unlabeled()
  • pfd.exploration.inference.eval_model module
    • EvalModel
      • EvalModel.clear_data()
      • EvalModel.clear_model()
      • EvalModel.data
      • EvalModel.evaluate()
      • EvalModel.get_driver()
      • EvalModel.get_drivers()
      • EvalModel.inference()
      • EvalModel.load_model()
      • EvalModel.model
      • EvalModel.read_data()
      • EvalModel.read_data_unlabeled()
      • EvalModel.register()
    • TestReport
      • TestReport.atom_numb
      • TestReport.lab_e
      • TestReport.lab_f
      • TestReport.lab_v
      • TestReport.mae_e
      • TestReport.mae_e_atom
      • TestReport.mae_f
      • TestReport.mae_v
      • TestReport.name
      • TestReport.numb_frame
      • TestReport.pred_e
      • TestReport.pred_f
      • TestReport.pred_v
      • TestReport.report()
      • TestReport.rmse_e
      • TestReport.rmse_e_atom
      • TestReport.rmse_f
      • TestReport.rmse_v
      • TestReport.system
    • TestReports
      • TestReports.add_report()
      • TestReports.get_and_output_systems()
      • TestReports.get_nframes()
      • TestReports.get_systems()
      • TestReports.get_weighted_rmse_e_atom()
      • TestReports.get_weighted_rmse_f()
      • TestReports.sub_reports()
  • pfd.exploration.inference.util module
    • get_mae()
    • get_rmse()
  • Module contents
• pfd.exploration.render package
  • Submodules
  • pfd.exploration.render.traj_render module
    • TrajRender
      • TrajRender.get_confs()
      • TrajRender.get_driver()
      • TrajRender.get_drivers()
      • TrajRender.register()
  • pfd.exploration.render.traj_render_lammps module
    • TrajRenderLammps
      • TrajRenderLammps.get_confs()
  • Module contents
• pfd.exploration.scheduler package
  • Submodules
  • pfd.exploration.scheduler.sheduler module
    • Scheduler
      • Scheduler.add_report()
      • Scheduler.convergence
      • Scheduler.expl_stages
      • Scheduler.explore_style
      • Scheduler.ft
      • Scheduler.get_status()
      • Scheduler.idx_stage
      • Scheduler.is_first_iteration
      • Scheduler.iter_numb
      • Scheduler.log
      • Scheduler.mass_map
      • Scheduler.max_iteration
      • Scheduler.model_style
      • Scheduler.next_iter()
      • Scheduler.next_stage()
      • Scheduler.rec_ft
      • Scheduler.set_convergence()
      • Scheduler.set_explore_tasks()
      • Scheduler.train_config
      • Scheduler.type_map
  • Module contents
• pfd.exploration.selector package
  • Submodules
  • pfd.exploration.selector.conf_filter module
    • ConfFilter
      • ConfFilter.check()
    • ConfFilters
      • ConfFilters.add()
      • ConfFilters.check()
  • pfd.exploration.selector.conf_selector module
    • ConfSelector
      • ConfSelector.select()
  • pfd.exploration.selector.conf_selector_frame module
    • ConfSelectorFrames
      • ConfSelectorFrames.select()
  • pfd.exploration.selector.distance_conf_filter module
    • BoxLengthFilter
      • BoxLengthFilter.args()
      • BoxLengthFilter.check()
      • BoxLengthFilter.doc()
    • BoxSkewnessConfFilter
      • BoxSkewnessConfFilter.args()
      • BoxSkewnessConfFilter.check()
      • BoxSkewnessConfFilter.doc()
    • DistanceConfFilter
      • DistanceConfFilter.args()
      • DistanceConfFilter.check()
      • DistanceConfFilter.doc()
    • check_multiples()
  • pfd.exploration.selector.energy_select module
    • EnergySelect
      • EnergySelect.select()
  • Module contents
• pfd.exploration.task package
  • Subpackages
    • pfd.exploration.task.calypso package
      • Submodules
      • pfd.exploration.task.calypso.caly_input module
      • Module contents
    • pfd.exploration.task.lmp package
      • Submodules
      • pfd.exploration.task.lmp.lmp_input module
      • Module contents
  • Submodules
  • pfd.exploration.task.caly_task_group module
    • CalyTaskGroup
      • CalyTaskGroup.make_task()
      • CalyTaskGroup.set_params()
  • pfd.exploration.task.conf_sampling_task_group module
    • ConfSamplingTaskGroup
      • ConfSamplingTaskGroup.set_conf()
  • pfd.exploration.task.customized_lmp_template_task_group module
    • CustomizedLmpTemplateTaskGroup
      • CustomizedLmpTemplateTaskGroup.make_task()
      • CustomizedLmpTemplateTaskGroup.set_lmp()
  • pfd.exploration.task.gen_task_group module
    • expl_grp_args_caly()
    • expl_grp_args_lmps()
    • gen_expl_grp_caly()
    • gen_expl_grp_lmps()
  • pfd.exploration.task.lmp_template_task_group module
    • LmpTemplateTaskGroup
      • LmpTemplateTaskGroup.make_cont()
      • LmpTemplateTaskGroup.make_task()
      • LmpTemplateTaskGroup.set_lmp()
    • find_only_one_key()
    • revise_by_keys()
    • revise_lmp_input_dump()
    • revise_lmp_input_model()
    • revise_lmp_input_plm()
  • pfd.exploration.task.make_task_group_from_config module
    • caly_normalize()
    • caly_task_group_args()
    • caly_task_grp_args()
    • config_strip_confidx()
    • customized_lmp_template_task_group_args()
    • lmp_normalize()
    • lmp_task_group_args()
    • lmp_template_task_group_args()
    • make_calypso_task_group_from_config()
    • make_lmp_task_group_from_config()
    • npt_task_group_args()
    • variant_task_group()
  • pfd.exploration.task.npt_task_group module
    • NPTTaskGroup
      • NPTTaskGroup.make_task()
      • NPTTaskGroup.set_md()
  • pfd.exploration.task.stage module
    • ExplorationStage
      • ExplorationStage.add_task_group()
      • ExplorationStage.clear()
      • ExplorationStage.make_task()
  • pfd.exploration.task.task module
    • ExplorationTask
      • ExplorationTask.add_file()
      • ExplorationTask.files()
  • pfd.exploration.task.task_group module
    • BaseExplorationTaskGroup
      • BaseExplorationTaskGroup.add_group()
      • BaseExplorationTaskGroup.add_task()
      • BaseExplorationTaskGroup.clear()
      • BaseExplorationTaskGroup.task_list
    • ExplorationTaskGroup
      • ExplorationTaskGroup.make_task()
    • FooTask
    • FooTaskGroup
      • FooTaskGroup.task_list
  • Module contents

Module contents