.git_archival.txt
.gitattributes
.gitignore
.pre-commit-config.yaml
.readthedocs.yaml
Dockerfile
LICENSE
README.md
codecov.yml
pyproject.toml
.github/copilot-instructions.md
.github/dependabot.yml
.github/workflows/mirror_gitee.yml
.github/workflows/pub-docker.yml
.github/workflows/pub-pypi.yml
.github/workflows/pyright.yml
.github/workflows/test-docker.yml
.github/workflows/test.yml
docs/.gitignore
docs/Makefile
docs/cli.rst
docs/conf.py
docs/developer.md
docs/dpgen2_configs.rst
docs/exploration.md
docs/index.rst
docs/input.md
docs/operator.md
docs/quickcli.md
docs/requirements.txt
docs/submit_args.rst
docs/figs/dpgen-flowchart.jpg
docs/figs/exploration-strategy.jpg
dpgen2/__about__.py
dpgen2/__init__.py
dpgen2/__main__.py
dpgen2/_version.py
dpgen2/constants.py
dpgen2.egg-info/PKG-INFO
dpgen2.egg-info/SOURCES.txt
dpgen2.egg-info/dependency_links.txt
dpgen2.egg-info/entry_points.txt
dpgen2.egg-info/requires.txt
dpgen2.egg-info/top_level.txt
dpgen2/conf/__init__.py
dpgen2/conf/alloy_conf.py
dpgen2/conf/conf_generator.py
dpgen2/conf/file_conf.py
dpgen2/conf/unit_cells.py
dpgen2/entrypoint/__init__.py
dpgen2/entrypoint/args.py
dpgen2/entrypoint/common.py
dpgen2/entrypoint/download.py
dpgen2/entrypoint/gui.py
dpgen2/entrypoint/main.py
dpgen2/entrypoint/showkey.py
dpgen2/entrypoint/status.py
dpgen2/entrypoint/submit.py
dpgen2/entrypoint/watch.py
dpgen2/entrypoint/workflow.py
dpgen2/exploration/__init__.py
dpgen2/exploration/deviation/__init__.py
dpgen2/exploration/deviation/deviation_manager.py
dpgen2/exploration/deviation/deviation_std.py
dpgen2/exploration/render/__init__.py
dpgen2/exploration/render/traj_render.py
dpgen2/exploration/render/traj_render_lammps.py
dpgen2/exploration/report/__init__.py
dpgen2/exploration/report/report.py
dpgen2/exploration/report/report_adaptive_lower.py
dpgen2/exploration/report/report_trust_levels_base.py
dpgen2/exploration/report/report_trust_levels_max.py
dpgen2/exploration/report/report_trust_levels_random.py
dpgen2/exploration/scheduler/__init__.py
dpgen2/exploration/scheduler/convergence_check_stage_scheduler.py
dpgen2/exploration/scheduler/scheduler.py
dpgen2/exploration/scheduler/stage_scheduler.py
dpgen2/exploration/selector/__init__.py
dpgen2/exploration/selector/conf_filter.py
dpgen2/exploration/selector/conf_selector.py
dpgen2/exploration/selector/conf_selector_frame.py
dpgen2/exploration/selector/distance_conf_filter.py
dpgen2/exploration/task/__init__.py
dpgen2/exploration/task/caly_task_group.py
dpgen2/exploration/task/conf_sampling_task_group.py
dpgen2/exploration/task/customized_lmp_template_task_group.py
dpgen2/exploration/task/diffcsp_task_group.py
dpgen2/exploration/task/lmp_template_task_group.py
dpgen2/exploration/task/make_task_group_from_config.py
dpgen2/exploration/task/npt_task_group.py
dpgen2/exploration/task/stage.py
dpgen2/exploration/task/task.py
dpgen2/exploration/task/task_group.py
dpgen2/exploration/task/calypso/__init__.py
dpgen2/exploration/task/calypso/caly_input.py
dpgen2/exploration/task/lmp/__init__.py
dpgen2/exploration/task/lmp/lmp_input.py
dpgen2/flow/__init__.py
dpgen2/flow/dpgen_loop.py
dpgen2/fp/__init__.py
dpgen2/fp/abacus.py
dpgen2/fp/cp2k.py
dpgen2/fp/deepmd.py
dpgen2/fp/gaussian.py
dpgen2/fp/prep_fp.py
dpgen2/fp/run_fp.py
dpgen2/fp/vasp.py
dpgen2/fp/vasp_input.py
dpgen2/op/__init__.py
dpgen2/op/caly_evo_step_merge.py
dpgen2/op/collect_data.py
dpgen2/op/collect_run_caly.py
dpgen2/op/diffcsp_gen.py
dpgen2/op/md_settings.py
dpgen2/op/prep_caly_dp_optim.py
dpgen2/op/prep_caly_input.py
dpgen2/op/prep_caly_model_devi.py
dpgen2/op/prep_dp_train.py
dpgen2/op/prep_lmp.py
dpgen2/op/prep_relax.py
dpgen2/op/run_caly_dp_optim.py
dpgen2/op/run_caly_model_devi.py
dpgen2/op/run_dp_train.py
dpgen2/op/run_lmp.py
dpgen2/op/run_relax.py
dpgen2/op/select_confs.py
dpgen2/superop/__init__.py
dpgen2/superop/block.py
dpgen2/superop/caly_evo_step.py
dpgen2/superop/prep_run_calypso.py
dpgen2/superop/prep_run_diffcsp.py
dpgen2/superop/prep_run_dp_train.py
dpgen2/superop/prep_run_fp.py
dpgen2/superop/prep_run_lmp.py
dpgen2/utils/__init__.py
dpgen2/utils/artifact_uri.py
dpgen2/utils/binary_file_input.py
dpgen2/utils/bohrium_config.py
dpgen2/utils/chdir.py
dpgen2/utils/dflow_config.py
dpgen2/utils/dflow_query.py
dpgen2/utils/download_dpgen2_artifacts.py
dpgen2/utils/obj_artifact.py
dpgen2/utils/run_command.py
dpgen2/utils/setup_ele_temp.py
dpgen2/utils/step_config.py
examples/almg/dp_template.json
examples/almg/input-v005.json
examples/almg/input.json
examples/calypso/dp_dpa1_train.json
examples/calypso/dpa2_train.json
examples/calypso/input.test.json
examples/ch4/input_dist.json
examples/chno/dpa_manyi.json
examples/chno/input.json
examples/chno/template.lammps
examples/diffcsp/dpgen.json
examples/water/input_distill.json
examples/water/input_dpgen.json
examples/water/input_dpgen_abacus.json
examples/water/input_dpgen_cp2k.json
examples/water/input_dpgen_slurm.json
examples/water/input_multitask.json
tests/__init__.py
tests/context.py
tests/fake_data_set.py
tests/mocked_ops.py
tests/test_block_cl.py
tests/test_caly_evo_step.py
tests/test_check_examples.py
tests/test_collect_data.py
tests/test_dpgen_loop.py
tests/test_gui.py
tests/test_merge_caly_evo_step.py
tests/test_prep_run_caly.py
tests/test_prep_run_diffcsp.py
tests/test_prep_run_dp_labeling.py
tests/test_prep_run_dp_train.py
tests/test_prep_run_gaussian.py
tests/test_prep_run_lmp.py
tests/test_prep_run_vasp.py
tests/test_select_confs.py
tests/conf/__init__.py
tests/conf/context.py
tests/conf/test_alloy_conf.py
tests/conf/test_file_conf.py
tests/conf/test_unit_cell.py
tests/entrypoint/__init__.py
tests/entrypoint/context.py
tests/entrypoint/test_argparse.py
tests/entrypoint/test_submit.py
tests/entrypoint/test_submit_args.py
tests/entrypoint/test_workflow.py
tests/exploration/__init__.py
tests/exploration/context.py
tests/exploration/test_conf_filter.py
tests/exploration/test_conf_selector_frame.py
tests/exploration/test_customized_lmp_templ_task_group.py
tests/exploration/test_devi_manager.py
tests/exploration/test_distance_conf_filter.py
tests/exploration/test_exploration_group.py
tests/exploration/test_exploration_scheduler.py
tests/exploration/test_lmp_templ_task_group.py
tests/exploration/test_make_task_group_from_config.py
tests/exploration/test_report_adaptive_lower.py
tests/exploration/test_report_trust_levels.py
tests/exploration/test_traj_render_lammps.py
tests/fp/__init__.py
tests/fp/context.py
tests/fp/test_abacus.py
tests/fp/test_cp2k.py
tests/fp/test_prep_vasp.py
tests/fp/test_run_vasp.py
tests/fp/test_vasp.py
tests/fp/data.abacus/INPUT
tests/fp/data.abacus/Na_ONCV_PBE-1.0.upf
tests/fp/data.abacus/log
tests/fp/data.abacus/OUT.ABACUS/INPUT
tests/fp/data.abacus/OUT.ABACUS/STRU_READIN_ADJUST.cif
tests/fp/data.abacus/OUT.ABACUS/istate.info
tests/fp/data.abacus/OUT.ABACUS/kpoints
tests/fp/data.abacus/OUT.ABACUS/running_scf.log
tests/fp/data.abacus/OUT.ABACUS/warning.log
tests/fp/data.abacus/sys-2/type.raw
tests/fp/data.abacus/sys-2/type_map.raw
tests/fp/data.abacus/sys-2/set.000/box.npy
tests/fp/data.abacus/sys-2/set.000/coord.npy
tests/fp/data.cp2k/CELL_PARAMETER
tests/fp/data.cp2k/coord.xyz
tests/fp/data.cp2k/input.inp
tests/fp/data.cp2k/output.log
tests/fp/data.cp2k/sys-3/type.raw
tests/fp/data.cp2k/sys-3/type_map.raw
tests/fp/data.cp2k/sys-3/set.000/box.npy
tests/fp/data.cp2k/sys-3/set.000/coord.npy
tests/fp/data.vasp.kp.gf/INCAR
tests/fp/data.vasp.kp.gf/POSCAR
tests/fp/data.vasp.kp.gf/make_kp_test.py
tests/fp/data.vasp.kp.gf/test.000/POSCAR
tests/fp/data.vasp.kp.gf/test.000/kp.ref
tests/fp/data.vasp.kp.gf/test.001/POSCAR
tests/fp/data.vasp.kp.gf/test.001/kp.ref
tests/fp/data.vasp.kp.gf/test.002/POSCAR
tests/fp/data.vasp.kp.gf/test.002/kp.ref
tests/fp/data.vasp.kp.gf/test.003/POSCAR
tests/fp/data.vasp.kp.gf/test.003/kp.ref
tests/fp/data.vasp.kp.gf/test.004/POSCAR
tests/fp/data.vasp.kp.gf/test.004/kp.ref
tests/fp/data.vasp.kp.gf/test.005/POSCAR
tests/fp/data.vasp.kp.gf/test.005/kp.ref
tests/fp/data.vasp.kp.gf/test.006/POSCAR
tests/fp/data.vasp.kp.gf/test.006/kp.ref
tests/fp/data.vasp.kp.gf/test.007/POSCAR
tests/fp/data.vasp.kp.gf/test.007/kp.ref
tests/fp/data.vasp.kp.gf/test.008/POSCAR
tests/fp/data.vasp.kp.gf/test.008/kp.ref
tests/fp/data.vasp.kp.gf/test.009/POSCAR
tests/fp/data.vasp.kp.gf/test.009/kp.ref
tests/fp/data.vasp.kp.gf/test.010/POSCAR
tests/fp/data.vasp.kp.gf/test.010/kp.ref
tests/fp/data.vasp.kp.gf/test.011/POSCAR
tests/fp/data.vasp.kp.gf/test.011/kp.ref
tests/fp/data.vasp.kp.gf/test.012/POSCAR
tests/fp/data.vasp.kp.gf/test.012/kp.ref
tests/fp/data.vasp.kp.gf/test.013/POSCAR
tests/fp/data.vasp.kp.gf/test.013/kp.ref
tests/fp/data.vasp.kp.gf/test.014/POSCAR
tests/fp/data.vasp.kp.gf/test.014/kp.ref
tests/fp/data.vasp.kp.gf/test.015/POSCAR
tests/fp/data.vasp.kp.gf/test.015/kp.ref
tests/fp/data.vasp.kp.gf/test.016/POSCAR
tests/fp/data.vasp.kp.gf/test.016/kp.ref
tests/fp/data.vasp.kp.gf/test.017/POSCAR
tests/fp/data.vasp.kp.gf/test.017/kp.ref
tests/fp/data.vasp.kp.gf/test.018/POSCAR
tests/fp/data.vasp.kp.gf/test.018/kp.ref
tests/fp/data.vasp.kp.gf/test.019/POSCAR
tests/fp/data.vasp.kp.gf/test.019/kp.ref
tests/fp/data.vasp.kp.gf/test.020/POSCAR
tests/fp/data.vasp.kp.gf/test.020/kp.ref
tests/fp/data.vasp.kp.gf/test.021/POSCAR
tests/fp/data.vasp.kp.gf/test.021/kp.ref
tests/fp/data.vasp.kp.gf/test.022/POSCAR
tests/fp/data.vasp.kp.gf/test.022/kp.ref
tests/fp/data.vasp.kp.gf/test.023/POSCAR
tests/fp/data.vasp.kp.gf/test.023/kp.ref
tests/fp/data.vasp.kp.gf/test.024/POSCAR
tests/fp/data.vasp.kp.gf/test.024/kp.ref
tests/fp/data.vasp.kp.gf/test.025/POSCAR
tests/fp/data.vasp.kp.gf/test.025/kp.ref
tests/fp/data.vasp.kp.gf/test.026/POSCAR
tests/fp/data.vasp.kp.gf/test.026/kp.ref
tests/fp/data.vasp.kp.gf/test.027/POSCAR
tests/fp/data.vasp.kp.gf/test.027/kp.ref
tests/fp/data.vasp.kp.gf/test.028/POSCAR
tests/fp/data.vasp.kp.gf/test.028/kp.ref
tests/fp/data.vasp.kp.gf/test.029/POSCAR
tests/fp/data.vasp.kp.gf/test.029/kp.ref
tests/op/__init__.py
tests/op/context.py
tests/op/test_collect_data.py
tests/op/test_collect_run_caly.py
tests/op/test_diffcsp_gen.py
tests/op/test_prep_caly_dp_optim.py
tests/op/test_prep_caly_input.py
tests/op/test_prep_caly_model_devi.py
tests/op/test_prep_dp_train.py
tests/op/test_prep_relax.py
tests/op/test_run_caly_dp_optim.py
tests/op/test_run_caly_model_devi.py
tests/op/test_run_dp_train.py
tests/op/test_run_lmp.py
tests/op/test_run_relax.py
tests/utils/__init__.py
tests/utils/context.py
tests/utils/test_binary_file_input.py
tests/utils/test_bohrium_config.py
tests/utils/test_dflow_config.py
tests/utils/test_dflow_query.py
tests/utils/test_dl_dpgen2_arti.py
tests/utils/test_dl_dpgen2_arti_by_def.py
tests/utils/test_ele_temp.py
tests/utils/test_run_command.py
tests/utils/test_step_config.py