.gitignore
.travis.yml
LICENSE
README.md
requirements.txt
setup.py
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/__init__.py
dpgen/auto_test/cmpt_00_equi.py
dpgen/auto_test/cmpt_01_eos.py
dpgen/auto_test/cmpt_02_elastic.py
dpgen/auto_test/cmpt_03_vacancy.py
dpgen/auto_test/cmpt_04_interstitial.py
dpgen/auto_test/cmpt_05_surf.py
dpgen/auto_test/cmpt_06_phonon.py
dpgen/auto_test/cmpt_07_SScurve.py
dpgen/auto_test/gen_00_equi.py
dpgen/auto_test/gen_01_eos.py
dpgen/auto_test/gen_02_elastic.py
dpgen/auto_test/gen_03_vacancy.py
dpgen/auto_test/gen_04_interstitial.py
dpgen/auto_test/gen_05_surf.py
dpgen/auto_test/gen_06_phonon.py
dpgen/auto_test/gen_07_SScurve.py
dpgen/auto_test/gen_confs.py
dpgen/auto_test/run.py
dpgen/auto_test/workspace.py
dpgen/auto_test/lib/BatchJob.py
dpgen/auto_test/lib/RemoteJob.py
dpgen/auto_test/lib/SlurmJob.py
dpgen/auto_test/lib/__init__.py
dpgen/auto_test/lib/crys.py
dpgen/auto_test/lib/lammps.py
dpgen/auto_test/lib/lmp.py
dpgen/auto_test/lib/localhost.json
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
dpgen/auto_test/template/elastic/lmp/displace.mod
dpgen/auto_test/template/elastic/lmp/in.elastic
dpgen/auto_test/template/elastic/lmp/init.mod
dpgen/auto_test/template/elastic/lmp/potential.mod
dpgen/auto_test/template/incars/INCAR.relax
dpgen/auto_test/template/incars/INCAR.static
dpgen/collect/__init__.py
dpgen/collect/collect.py
dpgen/data/__init__.py
dpgen/data/gen.py
dpgen/data/reaction.py
dpgen/data/surf.py
dpgen/data/jsons/al.diamond.111.json
dpgen/data/jsons/al.diamond.222.json
dpgen/data/jsons/al.fcc.111.json
dpgen/data/jsons/al.fcc.222.json
dpgen/data/jsons/al.hcp.111.json
dpgen/data/jsons/al.hcp.222.json
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
dpgen/data/jsons/almg.fcc.222.json
dpgen/data/jsons/almg.hcp.111.json
dpgen/data/jsons/almg.hcp.222.json
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
dpgen/data/jsons/param.json
dpgen/data/jsons/si.diamond.111.json
dpgen/data/jsons/si.diamond.222.json
dpgen/data/jsons/si.fcc.111.json
dpgen/data/jsons/si.fcc.222.json
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
dpgen/data/tools/clean.sh
dpgen/data/tools/create_random_disturb.py
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
dpgen/dispatcher/LazyLocalContext.py
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
dpgen/generator/ch4/param.json
dpgen/generator/lib/__init__.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
dpgen/generator/lib/utils.py
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
dpgen/simplify/__init__.py
dpgen/simplify/simplify.py
dpgen/tools/__init__.py
dpgen/tools/auto_gen_param.py
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/database/param_Ti.json
examples/init/CH4.POSCAR
examples/init/al.POSCAR
examples/init/al.json
examples/init/al.yaml
examples/init/ch4.json
examples/init/ch4.yaml
examples/init/reaction.json
examples/init/surf.json
examples/init/surf.yaml
examples/machine/DeePMD-kit-0.12/machine-aws.json
examples/machine/DeePMD-kit-0.12/machine-local.json
examples/machine/DeePMD-kit-0.12/machine-lsf.json
examples/machine/DeePMD-kit-0.12/machine-slurm-vasp-multi.json
examples/machine/DeePMD-kit-0.12/machine-slurm-vasp-multi.yaml
examples/machine/DeePMD-kit-0.12/machine-slurm-vasp-single.json
examples/machine/DeePMD-kit-0.12/machine-slurm-vasp-single.yaml
examples/machine/DeePMD-kit-1.0/machine-ali.json
examples/machine/DeePMD-kit-1.0/machine-local.json
examples/machine/DeePMD-kit-1.0/machine-pbs-gaussian.json
examples/machine/bk/machine-hnu.json
examples/machine/bk/machine-tiger-pwscf-della.json
examples/machine/bk/machine-tiger-vasp-della.json
examples/machine/bk/machine-tiger.json
examples/machine/bk/machine-ucloud.json
examples/run/bk/param-h2oscan-vasp.json
examples/run/bk/param-mg-vasp-ucloud.json
examples/run/bk/param-mg-vasp.json
examples/run/bk/param-pyridine-pwscf.json
examples/run/dp-lammps-cp2k/CH4/param_CH4.json
examples/run/dp-lammps-cp2k/CH4/param_CH4.yaml
examples/run/dp-lammps-pwmat/machine-slurm-pwmat-single.json
examples/run/dp-lammps-pwmat/param_CH4.json
examples/run/dp-lammps-siesta/dp-lammps-siesta/CH4/param_CH4.json
examples/run/dp-lammps-siesta/dp-lammps-siesta/CH4/param_CH4.yaml
examples/run/dp-lammps-vasp-et/param_elet.json
examples/run/dp-lammps-vasp/Al/param_al_all_gpu-deepmd-kit-1.1.0.json
examples/run/dp-lammps-vasp/Al/param_al_all_gpu.json
examples/run/dp-lammps-vasp/Al/param_al_all_gpu.yaml
examples/run/dp-lammps-vasp/CH4/INCAR_methane
examples/run/dp-lammps-vasp/CH4/POT_C
examples/run/dp-lammps-vasp/CH4/POT_H
examples/run/dp-lammps-vasp/CH4/param_CH4.json
examples/run/dp-lammps-vasp/CH4/param_CH4.yaml
examples/run/dp-lammps-vasp/CH4/param_CH4_deepmd-kit-1.1.0.json
examples/run/dp_lammps_gaussian/dodecane/dodecane.json
examples/simplify/qm7.json
examples/test/deepmd_param.json
examples/test/meam_param.json
examples/test/vasp_param.json
examples/test/vasp_param_from_incar.json
tests/__init__.py
tests/auto_test/__init__.py
tests/auto_test/context.py
tests/auto_test/test_elastic.py
tests/auto_test/test_eos.py
tests/auto_test/test_vasp_kspacing.py
tests/auto_test/00.equi/si/mp-149/vasp-relax_incar/CONTCAR
tests/auto_test/00.equi/si/mp-149/vasp-relax_incar/OUTCAR
tests/auto_test/confs/si/mp-149/POSCAR
tests/auto_test/data.vasp.kp.gf/INCAR
tests/auto_test/data.vasp.kp.gf/POSCAR
tests/auto_test/data.vasp.kp.gf/make_kp_test.py
tests/auto_test/data.vasp.kp.gf/test.000/POSCAR
tests/auto_test/data.vasp.kp.gf/test.000/kp.ref
tests/auto_test/data.vasp.kp.gf/test.001/POSCAR
tests/auto_test/data.vasp.kp.gf/test.001/kp.ref
tests/auto_test/data.vasp.kp.gf/test.002/POSCAR
tests/auto_test/data.vasp.kp.gf/test.002/kp.ref
tests/auto_test/data.vasp.kp.gf/test.003/POSCAR
tests/auto_test/data.vasp.kp.gf/test.003/kp.ref
tests/auto_test/data.vasp.kp.gf/test.004/POSCAR
tests/auto_test/data.vasp.kp.gf/test.004/kp.ref
tests/auto_test/data.vasp.kp.gf/test.005/POSCAR
tests/auto_test/data.vasp.kp.gf/test.005/kp.ref
tests/auto_test/data.vasp.kp.gf/test.006/POSCAR
tests/auto_test/data.vasp.kp.gf/test.006/kp.ref
tests/auto_test/data.vasp.kp.gf/test.007/POSCAR
tests/auto_test/data.vasp.kp.gf/test.007/kp.ref
tests/auto_test/data.vasp.kp.gf/test.008/POSCAR
tests/auto_test/data.vasp.kp.gf/test.008/kp.ref
tests/auto_test/data.vasp.kp.gf/test.009/POSCAR
tests/auto_test/data.vasp.kp.gf/test.009/kp.ref
tests/auto_test/data.vasp.kp.gf/test.010/POSCAR
tests/auto_test/data.vasp.kp.gf/test.010/kp.ref
tests/auto_test/data.vasp.kp.gf/test.011/POSCAR
tests/auto_test/data.vasp.kp.gf/test.011/kp.ref
tests/auto_test/data.vasp.kp.gf/test.012/POSCAR
tests/auto_test/data.vasp.kp.gf/test.012/kp.ref
tests/auto_test/data.vasp.kp.gf/test.013/POSCAR
tests/auto_test/data.vasp.kp.gf/test.013/kp.ref
tests/auto_test/data.vasp.kp.gf/test.014/POSCAR
tests/auto_test/data.vasp.kp.gf/test.014/kp.ref
tests/auto_test/data.vasp.kp.gf/test.015/POSCAR
tests/auto_test/data.vasp.kp.gf/test.015/kp.ref
tests/auto_test/data.vasp.kp.gf/test.016/POSCAR
tests/auto_test/data.vasp.kp.gf/test.016/kp.ref
tests/auto_test/data.vasp.kp.gf/test.017/POSCAR
tests/auto_test/data.vasp.kp.gf/test.017/kp.ref
tests/auto_test/data.vasp.kp.gf/test.018/POSCAR
tests/auto_test/data.vasp.kp.gf/test.018/kp.ref
tests/auto_test/data.vasp.kp.gf/test.019/POSCAR
tests/auto_test/data.vasp.kp.gf/test.019/kp.ref
tests/auto_test/data.vasp.kp.gf/test.020/POSCAR
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tests/auto_test/data.vasp.kp.gf/test.021/POSCAR
tests/auto_test/data.vasp.kp.gf/test.021/kp.ref
tests/auto_test/data.vasp.kp.gf/test.022/POSCAR
tests/auto_test/data.vasp.kp.gf/test.022/kp.ref
tests/auto_test/data.vasp.kp.gf/test.023/POSCAR
tests/auto_test/data.vasp.kp.gf/test.023/kp.ref
tests/auto_test/data.vasp.kp.gf/test.024/POSCAR
tests/auto_test/data.vasp.kp.gf/test.024/kp.ref
tests/auto_test/data.vasp.kp.gf/test.025/POSCAR
tests/auto_test/data.vasp.kp.gf/test.025/kp.ref
tests/auto_test/data.vasp.kp.gf/test.026/POSCAR
tests/auto_test/data.vasp.kp.gf/test.026/kp.ref
tests/auto_test/data.vasp.kp.gf/test.027/POSCAR
tests/auto_test/data.vasp.kp.gf/test.027/kp.ref
tests/auto_test/data.vasp.kp.gf/test.028/POSCAR
tests/auto_test/data.vasp.kp.gf/test.028/kp.ref
tests/auto_test/data.vasp.kp.gf/test.029/POSCAR
tests/auto_test/data.vasp.kp.gf/test.029/kp.ref
tests/auto_test/vasp_input/INCAR
tests/auto_test/vasp_input/INCAR.md
tests/auto_test/vasp_input/INCAR.rlx
tests/auto_test/vasp_input/POTCAR
tests/data/INCAR_metal_rlx_low
tests/data/POSCAR
tests/data/POTCAR
tests/data/__init__.py
tests/data/al.json
tests/data/alloy.json
tests/data/context.py
tests/data/context_bulk.py
tests/data/context_surf.py
tests/data/context_surf_poscar.py
tests/data/surf-100.POSCAR
tests/data/surf.json
tests/data/surf_poscar.json
tests/data/test_coll_vasp.py
tests/data/test_gen_bulk.py
tests/data/test_gen_surf.py
tests/data/test_gen_surf_poscar.py
tests/data/out_data_02_md/02.md/sys-004/scale-1.000/000000/OUTCAR
tests/data/out_data_02_md/02.md/sys-004/scale-1.000/000001/OUTCAR
tests/data/vasp.in/INCAR.rlx
tests/database/__init__.py
tests/database/context.py
tests/database/data.tar.gz
tests/database/init.tar.gz
tests/database/iter.000000.tar.gz
tests/database/param_Al.json
tests/database/test_db_vasp.py
tests/dispatcher/__init__.py
tests/dispatcher/context.py
tests/dispatcher/test_dispatcher_utils.py
tests/dispatcher/test_lazy_local_context.py
tests/dispatcher/test_local_context.py
tests/dispatcher/test_local_session.py
tests/dispatcher/test_ssh_context.py
tests/dispatcher/lsf/context.py
tests/dispatcher/lsf/test_dispatcher.py
tests/dispatcher/lsf/test_lsf_local.py
tests/dispatcher/pbs/context.py
tests/dispatcher/pbs/test_dispatcher.py
tests/dispatcher/pbs/test_pbs_local.py
tests/dispatcher/shell/context.py
tests/dispatcher/shell/test_dispatcher.py
tests/dispatcher/shell/test_shell_local.py
tests/dispatcher/shell/test_shell_ssh.py
tests/dispatcher/slurm/context.py
tests/dispatcher/slurm/test_dispatcher.py
tests/dispatcher/slurm/test_dispatcher_lazy_local.py
tests/dispatcher/slurm/test_slurm_lazy_local.py
tests/dispatcher/slurm/test_slurm_local.py
tests/dispatcher/slurm/test_slurm_ssh.py
tests/generator/C.SG15.PBE.UPF
tests/generator/C.psf
tests/generator/C_HSCV_PBE-1.0.UPF
tests/generator/H.SG15.PBE.UPF
tests/generator/H.psf
tests/generator/H_HSCV_PBE-1.0.UPF
tests/generator/KNOWN_ISSUES
tests/generator/N.SG15.PBE.UPF
tests/generator/N.psf
tests/generator/N_HSCV_PBE-1.0.UPF
tests/generator/__init__.py
tests/generator/comp_sys.py
tests/generator/context.py
tests/generator/machine-local-v1.json
tests/generator/machine-local.json
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
tests/generator/param-mg-vasp.json
tests/generator/param-pyridine-cp2k.json
tests/generator/param-pyridine-gaussian.json
tests/generator/param-pyridine-pwmat.json
tests/generator/param-pyridine-pwscf-old.json
tests/generator/param-pyridine-pwscf.json
tests/generator/param-pyridine-siesta.json
tests/generator/test_check_bad_box.py
tests/generator/test_cluster.py
tests/generator/test_concat_fp_vasp_pp.py
tests/generator/test_make_dispatcher.py
tests/generator/test_make_fp.py
tests/generator/test_make_md.py
tests/generator/test_make_train.py
tests/generator/test_nbands_esti.py
tests/generator/test_parse_cur_job.py
tests/generator/test_post_fp.py
tests/generator/check_bad_box/bad.height.POSCAR
tests/generator/check_bad_box/bad.length.lammpstrj
tests/generator/check_bad_box/good.lammpstrj
tests/generator/cluster/14400.lammpstrj
tests/generator/cluster/cluster1.json
tests/generator/cluster/input0_new.gaussianlog
tests/generator/cp2k_basis_pp_file/BASIS_MOLOPT
tests/generator/cp2k_basis_pp_file/GTH_POTENTIALS
tests/generator/cp2k_basis_pp_file/dftd3.dat
tests/generator/data/mg.fcc.02x02x02
tests/generator/data/al.fcc.02x02x02/01.scale_pert/sys-0032/scale-1.040/000000/POSCAR
tests/generator/data/al.fcc.02x02x02/01.scale_pert/sys-0032/scale-1.040/000001/POSCAR
tests/generator/data/al.fcc.02x02x02/01.scale_pert/sys-0032/scale-1.040/000002/POSCAR
tests/generator/data/al.fcc.02x02x02/01.scale_pert/sys-0032/scale-1.060/000000/POSCAR
tests/generator/data/al.fcc.02x02x02/01.scale_pert/sys-0032/scale-1.060/000001/POSCAR
tests/generator/data/al.fcc.02x02x02/01.scale_pert/sys-0032/scale-1.060/000002/POSCAR
tests/generator/data/deepmd/box.raw
tests/generator/data/deepmd/coord.raw
tests/generator/data/deepmd/energy.raw
tests/generator/data/deepmd/force.raw
tests/generator/data/deepmd/type.raw
tests/generator/data/deepmd/virial.raw
tests/generator/data/deepmd/set.000/box.npy
tests/generator/data/deepmd/set.000/coord.npy
tests/generator/data/deepmd/set.000/energy.npy
tests/generator/data/deepmd/set.000/force.npy
tests/generator/data/deepmd/set.000/virial.npy
tests/generator/lmp/input.lammps
tests/generator/lmp/input.plumed
tests/generator/out_data_nbands_esti/POSCAR
tests/generator/out_data_nbands_esti/POTCAR
tests/generator/out_data_nbands_esti/POTCAR.dbl
tests/generator/out_data_nbands_esti/md.000300K/INCAR
tests/generator/out_data_nbands_esti/md.000300K/POSCAR
tests/generator/out_data_nbands_esti/md.001000K/INCAR
tests/generator/out_data_nbands_esti/md.001000K/POSCAR
tests/generator/out_data_nbands_esti/md.005000K/INCAR
tests/generator/out_data_nbands_esti/md.005000K/POSCAR
tests/generator/out_data_nbands_esti/md.010000K/INCAR
tests/generator/out_data_nbands_esti/md.010000K/POSCAR
tests/generator/out_data_nbands_esti/md.010000K/POTCAR
tests/generator/out_data_nbands_esti/md.020000K/INCAR
tests/generator/out_data_nbands_esti/md.020000K/POSCAR
tests/generator/out_data_nbands_esti/md.020000K/POTCAR
tests/generator/out_data_nbands_esti/md.040000K/INCAR
tests/generator/out_data_nbands_esti/md.040000K/POSCAR
tests/generator/out_data_nbands_esti/md.040000K/POTCAR
tests/generator/out_data_nbands_esti/md.080000K/INCAR
tests/generator/out_data_nbands_esti/md.080000K/POSCAR
tests/generator/out_data_nbands_esti/md.080000K/POTCAR
tests/generator/out_data_nbands_esti/md.160000K/INCAR
tests/generator/out_data_nbands_esti/md.160000K/POSCAR
tests/generator/out_data_nbands_esti/md.160000K/POTCAR
tests/generator/out_data_nbands_esti/md.240000K/INCAR
tests/generator/out_data_nbands_esti/md.240000K/POSCAR
tests/generator/out_data_nbands_esti/md.240000K/POTCAR
tests/generator/out_data_nbands_esti/mgal/INCAR
tests/generator/out_data_nbands_esti/mgal/POSCAR
tests/generator/out_data_nbands_esti/mgal/POTCAR
tests/generator/out_data_post_fp_cp2k/02.fp/task.000.000000/coord.xyz
tests/generator/out_data_post_fp_cp2k/02.fp/task.000.000000/input.inp
tests/generator/out_data_post_fp_cp2k/02.fp/task.000.000000/output
tests/generator/out_data_post_fp_cp2k/orig/box.raw
tests/generator/out_data_post_fp_cp2k/orig/coord.raw
tests/generator/out_data_post_fp_cp2k/orig/energy.raw
tests/generator/out_data_post_fp_cp2k/orig/force.raw
tests/generator/out_data_post_fp_cp2k/orig/type.raw
tests/generator/out_data_post_fp_cp2k/orig/type_map.raw
tests/generator/out_data_post_fp_gaussian/02.fp/task.000.000000/info
tests/generator/out_data_post_fp_gaussian/02.fp/task.000.000000/input
tests/generator/out_data_post_fp_gaussian/02.fp/task.000.000000/output
tests/generator/out_data_post_fp_gaussian/orig/box.raw
tests/generator/out_data_post_fp_gaussian/orig/coord.raw
tests/generator/out_data_post_fp_gaussian/orig/energy.raw
tests/generator/out_data_post_fp_gaussian/orig/force.raw
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