.gitignore
Dockerfile
README.md
requirements.txt
setup.py
.github/workflows/pub-docker.yml
.github/workflows/pub-pypi.yml
.github/workflows/test.yml
docs/developer.md
docs/exploration.md
docs/operator.md
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/entrypoint/__init__.py
dpgen2/entrypoint/main.py
dpgen2/entrypoint/submit.py
dpgen2/exploration/__init__.py
dpgen2/exploration/report/__init__.py
dpgen2/exploration/report/naive_report.py
dpgen2/exploration/report/report.py
dpgen2/exploration/report/trajs_report.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/trust_level.py
dpgen2/exploration/task/__init__.py
dpgen2/exploration/task/npt_task_group.py
dpgen2/exploration/task/stage.py
dpgen2/exploration/task/task.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/vasp.py
dpgen2/op/__init__.py
dpgen2/op/collect_data.py
dpgen2/op/md_settings.py
dpgen2/op/prep_dp_train.py
dpgen2/op/prep_lmp.py
dpgen2/op/prep_vasp.py
dpgen2/op/run_dp_train.py
dpgen2/op/run_lmp.py
dpgen2/op/run_vasp.py
dpgen2/op/select_confs.py
dpgen2/superop/__init__.py
dpgen2/superop/block.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/chdir.py
dpgen2/utils/run_command.py
tests/__init__.py
tests/context.py
tests/fake_data_set.py
tests/mocked_ops.py
tests/test_block_cl.py
tests/test_collect_data.py
tests/test_dpgen_loop.py
tests/test_prep_run_dp_train.py
tests/test_prep_run_lmp.py
tests/test_prep_run_vasp.py
tests/test_select_confs.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_exploration_group.py
tests/exploration/test_exploration_scheduler.py
tests/exploration/test_report.py
tests/fp/context.py
tests/fp/test_vasp.py
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
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tests/fp/data.vasp.kp.gf/test.006/kp.ref
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tests/fp/data.vasp.kp.gf/test.007/kp.ref
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tests/fp/data.vasp.kp.gf/test.008/kp.ref
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tests/fp/data.vasp.kp.gf/test.009/kp.ref
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tests/fp/data.vasp.kp.gf/test.010/kp.ref
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tests/fp/data.vasp.kp.gf/test.011/kp.ref
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tests/fp/data.vasp.kp.gf/test.012/kp.ref
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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
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tests/fp/data.vasp.kp.gf/test.026/kp.ref
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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_prep_dp_train.py
tests/op/test_prep_vasp.py
tests/op/test_run_dp_train.py
tests/op/test_run_lmp.py
tests/op/test_run_vasp.py
tests/utils/__init__.py
tests/utils/context.py
tests/utils/test_run_command.py