.gitignore
LICENCE
MANIFEST.in
README.md
pyproject.toml
.github/workflows/publish.yml
.vscode/settings.json
abacustest/__init__.py
abacustest/abacustest.py
abacustest/collectdata.py
abacustest/constant.py
abacustest/main.py
abacustest/model.py
abacustest/outresult.py
abacustest/prepare.py
abacustest/remote.py
abacustest/report.py
abacustest/version.py
abacustest.egg-info/PKG-INFO
abacustest.egg-info/SOURCES.txt
abacustest.egg-info/dependency_links.txt
abacustest.egg-info/entry_points.txt
abacustest.egg-info/requires.txt
abacustest.egg-info/top_level.txt
abacustest/launching/comm_class.py
abacustest/launching/comm_class_exampleSource.py
abacustest/launching/comm_class_metrics.py
abacustest/launching/comm_class_postdft.py
abacustest/launching/comm_class_predft.py
abacustest/launching/comm_class_prepare.py
abacustest/launching/comm_class_rundft.py
abacustest/launching/comm_echarts.py
abacustest/launching/comm_func.py
abacustest/launching/comm_pmetrics.py
abacustest/launching/comm_report.py
abacustest/launching/get_aim_data.py
abacustest/launching/launching.py
abacustest/launching/model_advanced.py
abacustest/launching/model_autoAbacus.py
abacustest/launching/model_datasets.py
abacustest/launching/model_expert.py
abacustest/launching/model_fdforce.py
abacustest/launching/model_fdmagforce.py
abacustest/launching/model_fdstress.py
abacustest/launching/model_normal.py
abacustest/launching/model_phonon.py
abacustest/launching/model_postdft.py
abacustest/launching/model_predft.py
abacustest/launching/model_report.py
abacustest/launching/model_reuse.py
abacustest/launching/model_selfDefine.py
abacustest/launching/model_summary.py
abacustest/launching/model_uploadDataset.py
abacustest/launching/model_vasp2abacus.py
abacustest/launching/readsetting.py
abacustest/lib_collectdata/collectdata.py
abacustest/lib_collectdata/comm.py
abacustest/lib_collectdata/result.py
abacustest/lib_collectdata/resultAbacus.py
abacustest/lib_collectdata/resultQe.py
abacustest/lib_collectdata/resultVasp.py
abacustest/lib_collectdata/abacus/abacus.py
abacustest/lib_collectdata/abacus/bda.py
abacustest/lib_collectdata/abacus/ref.py
abacustest/lib_collectdata/comm_funcs/bda.py
abacustest/lib_collectdata/qe/qe.py
abacustest/lib_collectdata/vasp/bda.py
abacustest/lib_collectdata/vasp/vasp.py
abacustest/lib_model/comm.py
abacustest/lib_model/comm_conv.py
abacustest/lib_model/comm_eos.py
abacustest/lib_model/comm_magj.py
abacustest/lib_model/comm_plot.py
abacustest/lib_model/model.py
abacustest/lib_model/model_000_CommitTest.py
abacustest/lib_model/model_001_Conv.py
abacustest/lib_model/model_003_AseRelax.py
abacustest/lib_model/model_004_Eos.py
abacustest/lib_model/model_005_Phonon.py
abacustest/lib_model/model_006_FDForce.py
abacustest/lib_model/model_007_FDStress.py
abacustest/lib_model/model_008_CompareMetrics.py
abacustest/lib_model/model_009_FDMagForce.py
abacustest/lib_model/model_010_MagJ.py
abacustest/lib_model/model_011_sptest.py
abacustest/lib_model/model_012_band.py
abacustest/lib_model/model_013_inputs.py
abacustest/lib_model/model_014_vasp2abacus.py
abacustest/lib_model/model_015_elastic.py
abacustest/lib_model/model_016_bec.py
abacustest/lib_model/model_017_vacancy.py
abacustest/lib_model/model_018_supercell.py
abacustest/lib_model/model_019_vibration.py
abacustest/lib_prepare/abacus.py
abacustest/lib_prepare/abacus2cp2k.py
abacustest/lib_prepare/abacus2qe.py
abacustest/lib_prepare/abacus2vasp.py
abacustest/lib_prepare/comm.py
abacustest/lib_prepare/cp2k.py
abacustest/lib_prepare/qe.py
abacustest/lib_prepare/stru.py
abacustest/lib_prepare/vasp.py
abacustest/lib_report/table.py
abacustest/myflow/PostdftOP.py
abacustest/myflow/PredftOP.py
abacustest/myflow/RundftOP.py
abacustest/myflow/comm.py
abacustest/myflow/dflowOP.py
abacustest/myflow/flow.py
abacustest/myflow/globV.py
abacustest/myflow/metrics.py
abacustest/myflow/tracking.py
abacustest/utils/mpi_context.py
example/abacustest/README.md
example/abacustest/job-bohrium.json
example/abacustest/job-slurm.json
example/abacustest/job-sugon.json
example/abacustest/000_4GaAs/As_ONCV_PBE-1.0.upf
example/abacustest/000_4GaAs/Ga_ONCV_PBE-1.0.upf
example/abacustest/000_4GaAs/INPUT
example/abacustest/000_4GaAs/KPT
example/abacustest/000_4GaAs/STRU
example/abacustest/001_C2H6O/C_ONCV_PBE-1.0.upf
example/abacustest/001_C2H6O/H_ONCV_PBE-1.0.upf
example/abacustest/001_C2H6O/INPUT
example/abacustest/001_C2H6O/KPT
example/abacustest/001_C2H6O/O_ONCV_PBE-1.0.upf
example/abacustest/001_C2H6O/STRU
example/collectdata/README.md
example/collectdata/abacus-pw-abacus.json
example/collectdata/abacus-pw-qe.json
example/prepare/README.md
example/prepare/mix_input_kpt/prepare.json
example/prepare/mix_input_kpt/0/.INPUT.swpx
example/prepare/mix_input_kpt/0/As_ONCV_PBE-1.0.upf
example/prepare/mix_input_kpt/0/Ga_ONCV_PBE-1.0.upf
example/prepare/mix_input_kpt/0/INPUT
example/prepare/mix_input_kpt/0/KPT
example/prepare/mix_input_kpt/0/STRU
example/prepare/mix_input_kpt/1/C_ONCV_PBE-1.0.upf
example/prepare/mix_input_kpt/1/H_ONCV_PBE-1.0.upf
example/prepare/mix_input_kpt/1/INPUT
example/prepare/mix_input_kpt/1/KPT
example/prepare/mix_input_kpt/1/O_ONCV_PBE-1.0.upf
example/prepare/mix_input_kpt/1/STRU
example/prepare/mix_input_kpt/2/INPUT
example/prepare/mix_input_kpt/2/KPT
example/prepare/mix_input_kpt/2/Mo_ONCV_PBE-1.0.upf
example/prepare/mix_input_kpt/2/STRU
example/prepare/mix_input_kpt/2/S_ONCV_PBE-1.0.upf
example/prepare/mix_input_kpt/3/INPUT
example/prepare/mix_input_kpt/3/KPT
example/prepare/mix_input_kpt/3/Pt_ONCV_PBE-1.0.upf
example/prepare/mix_input_kpt/3/STRU
example/prepare/pert_stru/prepare.json
example/prepare/pert_stru/FeC/C.upf
example/prepare/pert_stru/FeC/C_gga_7au_100Ry_2s2p1d.orb
example/prepare/pert_stru/FeC/Fe.upf
example/prepare/pert_stru/FeC/Fe_gga_7au_100Ry_4s2p2d1f.orb
example/prepare/pert_stru/FeC/INPUT
example/prepare/pert_stru/FeC/KPT
example/prepare/pert_stru/FeC/STRU
example/prepare/transfer2qe/prepare.json
example/prepare/transfer2qe/0/.INPUT.swpx
example/prepare/transfer2qe/0/As_ONCV_PBE-1.0.upf
example/prepare/transfer2qe/0/Ga_ONCV_PBE-1.0.upf
example/prepare/transfer2qe/0/INPUT
example/prepare/transfer2qe/0/KPT
example/prepare/transfer2qe/0/STRU
example/prepare/transfer2qe/1/C_ONCV_PBE-1.0.upf
example/prepare/transfer2qe/1/H_ONCV_PBE-1.0.upf
example/prepare/transfer2qe/1/INPUT
example/prepare/transfer2qe/1/KPT
example/prepare/transfer2qe/1/O_ONCV_PBE-1.0.upf
example/prepare/transfer2qe/1/STRU
example/prepare/vasp2stru/1.vasp
example/prepare/vasp2stru/2.vasp
example/prepare/vasp2stru/INPUT
example/prepare/vasp2stru/README.md
example/prepare/vasp2stru/setting.json
example/prepare/vasp2stru/pp_lib/Co.upf
tests/defaultset.py
tests/test_myflow.py
tests/test_prepare.py
tests/submit_test/a1.txt
tests/submit_test/a2.txt
tests/submit_test/b1.txt
tests/submit_test/b2.txt
tests/submit_test/c1.txt
tests/submit_test/c2.txt
tests/submit_test/clean.sh
tests/submit_test/param.json
tests/submit_test/run.sh
tests/submit_test/a/a.inp
tests/submit_test/b/b.inp
tests/submit_test/c/c.inp