.gitignore
LICENSE
README.md
requirements.txt
setup.py
.github/ISSUE_TEMPLATE/bug_report.md
.github/ISSUE_TEMPLATE/feature_request.md
.github/ISSUE_TEMPLATE/generic-issue.md
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doc/Makefile
doc/README.md
doc/conf.py
doc/index.rst
doc/make.bat
doc/requirements.txt
doc/toymodels/black.md
dpgen/.gitignore
dpgen/__init__.py
dpgen/_date.py
dpgen/_version.py
dpgen/main.py
dpgen/util.py
dpgen.egg-info/PKG-INFO
dpgen.egg-info/SOURCES.txt
dpgen.egg-info/dependency_links.txt
dpgen.egg-info/entry_points.txt
dpgen.egg-info/requires.txt
dpgen.egg-info/top_level.txt
dpgen/auto_test/EOS.py
dpgen/auto_test/Elastic.py
dpgen/auto_test/Interstitial.py
dpgen/auto_test/Lammps.py
dpgen/auto_test/Property.py
dpgen/auto_test/Surface.py
dpgen/auto_test/Task.py
dpgen/auto_test/VASP.py
dpgen/auto_test/Vacancy.py
dpgen/auto_test/__init__.py
dpgen/auto_test/calculator.py
dpgen/auto_test/common_equi.py
dpgen/auto_test/common_prop.py
dpgen/auto_test/gen_confs.py
dpgen/auto_test/mpdb.py
dpgen/auto_test/refine.py
dpgen/auto_test/reproduce.py
dpgen/auto_test/run.py
dpgen/auto_test/lib/BatchJob.py
dpgen/auto_test/lib/RemoteJob.py
dpgen/auto_test/lib/SlurmJob.py
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dpgen/auto_test/lib/crys.py
dpgen/auto_test/lib/lammps.py
dpgen/auto_test/lib/lmp.py
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dpgen/auto_test/lib/mfp_eosfit.py
dpgen/auto_test/lib/pwscf.py
dpgen/auto_test/lib/siesta.py
dpgen/auto_test/lib/util.py
dpgen/auto_test/lib/utils.py
dpgen/auto_test/lib/vasp.py
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dpgen/auto_test/template/incars/INCAR.relax
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dpgen/data/gen.py
dpgen/data/reaction.py
dpgen/data/surf.py
dpgen/data/jsons/al.diamond.111.json
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dpgen/data/jsons/al.fcc.111.json
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dpgen/data/jsons/al.hcp.111.json
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dpgen/data/jsons/al.hcp.332.json
dpgen/data/jsons/al.sc.222.json
dpgen/data/jsons/almg.diamond.111.json
dpgen/data/jsons/almg.diamond.222.json
dpgen/data/jsons/almg.fcc.111.json
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dpgen/data/jsons/almg.hcp.111.json
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dpgen/data/jsons/almg.hcp.332.json
dpgen/data/jsons/almg.sc.222.json
dpgen/data/jsons/almg.sc.333.json
dpgen/data/jsons/mg.diamond.111.json
dpgen/data/jsons/mg.diamond.222.json
dpgen/data/jsons/mg.fcc.111.json
dpgen/data/jsons/mg.fcc.222.json
dpgen/data/jsons/mg.hcp.111.json
dpgen/data/jsons/mg.hcp.222.json
dpgen/data/jsons/mg.hcp.332.json
dpgen/data/jsons/mg.sc.222.json
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dpgen/data/jsons/si.diamond.111.json
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dpgen/data/jsons/si.fcc.111.json
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dpgen/data/jsons/si.hcp.111.json
dpgen/data/jsons/si.hcp.222.json
dpgen/data/jsons/si.sc.222.json
dpgen/data/jsons/surf.al.fcc.json
dpgen/data/jsons/surf.al.hcp.json
dpgen/data/jsons/surf.almg.fcc.json
dpgen/data/jsons/surf.almg.hcp.json
dpgen/data/jsons/surf.mg.fcc.json
dpgen/data/jsons/surf.mg.hcp.json
dpgen/data/jsons/surf.si.diamond.json
dpgen/data/jsons/w.bcc.111.json
dpgen/data/jsons/w.bcc.222.json
dpgen/data/jsons/w.diamond.111.json
dpgen/data/jsons/w.fcc.111.json
dpgen/data/jsons/w.hcp.111.json
dpgen/data/jsons/water.111.json
dpgen/data/tools/__init__.py
dpgen/data/tools/bcc.py
dpgen/data/tools/cessp2force_lin.py
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dpgen/data/tools/diamond.py
dpgen/data/tools/fcc.py
dpgen/data/tools/hcp.py
dpgen/data/tools/io_lammps.py
dpgen/data/tools/ovito_file_convert.py
dpgen/data/tools/poscar_copy.py
dpgen/data/tools/sc.py
dpgen/data/tools/test.sh
dpgen/database/__init__.py
dpgen/database/entry.py
dpgen/database/run.py
dpgen/database/vasp.py
dpgen/dispatcher/ALI.py
dpgen/dispatcher/AWS.py
dpgen/dispatcher/Batch.py
dpgen/dispatcher/Dispatcher.py
dpgen/dispatcher/DispatcherList.py
dpgen/dispatcher/JobStatus.py
dpgen/dispatcher/LSF.py
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dpgen/dispatcher/LocalContext.py
dpgen/dispatcher/PBS.py
dpgen/dispatcher/SSHContext.py
dpgen/dispatcher/Shell.py
dpgen/dispatcher/Slurm.py
dpgen/dispatcher/__init__.py
dpgen/generator/__init__.py
dpgen/generator/run.py
dpgen/generator/ch4/machine.json
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dpgen/generator/lib/DEEPMD.py
dpgen/generator/lib/LAMMPS.py
dpgen/generator/lib/MEAM.py
dpgen/generator/lib/VASP.py
dpgen/generator/lib/__init__.py
dpgen/generator/lib/abacus_pw_scf.py
dpgen/generator/lib/cp2k.py
dpgen/generator/lib/cvasp.py
dpgen/generator/lib/ele_temp.py
dpgen/generator/lib/gaussian.py
dpgen/generator/lib/lammps.py
dpgen/generator/lib/pwmat.py
dpgen/generator/lib/pwscf.py
dpgen/generator/lib/siesta.py
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dpgen/generator/lib/vasp.py
dpgen/remote/RemoteJob.py
dpgen/remote/__init__.py
dpgen/remote/decide_machine.py
dpgen/remote/group_jobs.py
dpgen/remote/localhost.json
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dpgen/tools/collect_data.py
dpgen/tools/relabel.py
dpgen/tools/run_report.py
dpgen/tools/stat_iter.py
dpgen/tools/stat_sys.py
dpgen/tools/stat_time.py
examples/CH4-refact-dpdispatcher/CH4.POSCAR
examples/CH4-refact-dpdispatcher/CH4_init_bulk.json
examples/CH4-refact-dpdispatcher/INCAR_methane
examples/CH4-refact-dpdispatcher/INCAR_methane.md
examples/CH4-refact-dpdispatcher/INCAR_methane.rlx
examples/CH4-refact-dpdispatcher/machine-ali-ehpc.json
examples/CH4-refact-dpdispatcher/machine-dpcloudserver.json
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examples/init/ch4.json
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examples/machine/DeePMD-kit-1.x/machine-local.json
examples/machine/DeePMD-kit-1.x/machine-lsf-slurm-cp2k.json
examples/machine/DeePMD-kit-1.x/machine-pbs-gaussian.json
examples/machine/DeePMD-kit-1.x/machine-slurm-qe.json
examples/machine/deprecated/machine-hnu.json
examples/machine/deprecated/machine-tiger-pwscf-della.json
examples/machine/deprecated/machine-tiger-vasp-della.json
examples/machine/deprecated/machine-tiger.json
examples/machine/deprecated/machine-ucloud.json
examples/machine/deprecated/DeePMD-kit-0.12/machine-aws.json
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examples/run/deprecated/param-h2oscan-vasp.json
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examples/run/deprecated/param-mg-vasp.json
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examples/run/deprecated/dp0.12-lammps-pwmat/machine-slurm-pwmat-single.json
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examples/run/deprecated/dp0.12-lammps-vasp/CH4/param_CH4.yaml
examples/run/dp-lammps-enhance_sampling/param.json
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examples/run/dp-lammps-enhance_sampling/lmp/input.plumed
examples/run/dp1.x-gromacs-gaussian/param.json
examples/run/dp1.x-lammps-ABACUS-pw/methane/machine.json
examples/run/dp1.x-lammps-ABACUS-pw/methane/param.json
examples/run/dp1.x-lammps-cp2k/methane/param-ch4.json
examples/run/dp1.x-lammps-cp2k/methane/template.inp
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examples/run/dp1.x-lammps-vasp/Al/param_al_all_gpu-deepmd-kit-1.1.0.json
examples/run/dp1.x-lammps-vasp/CH4/INCAR_methane
examples/run/dp1.x-lammps-vasp/CH4/POT_C
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examples/run/dp1.x-lammps-vasp/CH4/param_CH4_deepmd-kit-1.1.0.json
examples/run/dp1.x_lammps_gaussian/dodecane/dodecane.json
examples/simplify/qm7.json
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tests/auto_test/equi/lammps/Al-fcc.vasp
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tests/auto_test/equi/vasp/CONTCAR
tests/auto_test/equi/vasp/CONTCAR_Al_fcc
tests/auto_test/equi/vasp/OUTCAR
tests/auto_test/equi/vasp/mp-141.vasp
tests/auto_test/equi/vasp/outcar.json
tests/auto_test/lammps_input/in.lammps_high
tests/auto_test/vasp_input/INCAR
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tests/data/INCAR_metal_rlx_low
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tests/generator/N.SG15.PBE.UPF
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tests/generator/param-mg-vasp-diy.json
tests/generator/param-mg-vasp-old.json
tests/generator/param-mg-vasp-v1-et.json
tests/generator/param-mg-vasp-v1.json
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tests/generator/param-mgo-cp2k-exinput.json
tests/generator/param-pyridine-cp2k.json
tests/generator/param-pyridine-gaussian.json
tests/generator/param-pyridine-pwmat.json
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tests/generator/test_make_dispatcher.py
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tests/generator/check_bad_box/bad.length.lammpstrj
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