├── .git_archival.txt ├── .gitattributes ├── .github ├── ISSUE_TEMPLATE │ ├── bug_report.yml │ ├── config.yml │ ├── feature_request.yml │ └── generic-issue.yml ├── dependabot.yml └── workflows │ ├── mirror_gitee.yml │ ├── release.yml │ └── test.yml ├── .gitignore ├── .mailmap ├── .pre-commit-config.yaml ├── .readthedocs.yaml ├── CITATION.cff ├── LICENSE ├── MANIFEST.in ├── README.md ├── codecov.yml ├── doc ├── Makefile ├── _static │ ├── css │ │ └── custom.css │ ├── logo-dark.svg │ └── logo.svg ├── autotest │ ├── Auto-test.md │ ├── index.rst │ ├── property │ │ ├── Property-get-started-and-input-examples.md │ │ ├── Property-make.md │ │ ├── Property-post.md │ │ ├── Property-run.md │ │ ├── index.rst │ │ └── properties │ │ │ ├── EOS-get-started-and-input-examples.md │ │ │ ├── EOS-make.md │ │ │ ├── EOS-post.md │ │ │ ├── EOS-run.md │ │ │ ├── Elastic-get-started-and-input-examples.md │ │ │ ├── Elastic-make.md │ │ │ ├── Elastic-post.md │ │ │ ├── Elastic-run.md │ │ │ ├── Interstitial-get-started-and-input-examples.md │ │ │ ├── Interstitial-make.md │ │ │ ├── Interstitial-post.md │ │ │ ├── Interstitial-run.md │ │ │ ├── Surface-get-started-and-input-examples.md │ │ │ ├── Surface-make.md │ │ │ ├── Surface-post.md │ │ │ ├── Surface-run.md │ │ │ ├── Vacancy-get-started-and-input-examples.md │ │ │ ├── Vacancy-make.md │ │ │ ├── Vacancy-post.md │ │ │ ├── Vacancy-run.md │ │ │ └── index.rst │ ├── refine │ │ ├── Refine-get-started-and-input-examples.md │ │ ├── Refine-make.md │ │ ├── Refine-post.md │ │ ├── Refine-run.md │ │ └── index.rst │ ├── relaxation │ │ ├── Relaxation-get-started-and-input-examples.md │ │ ├── Relaxation-make.md │ │ ├── Relaxation-post.md │ │ ├── Relaxation-run.md │ │ └── index.rst │ └── reproduce │ │ ├── Reproduce-get-started-and-input-examples.md │ │ ├── Reproduce-make.md │ │ ├── Reproduce-post.md │ │ ├── Reproduce-run.md │ │ └── index.rst ├── conf.py ├── contributing-guide │ ├── contributing-guide.md │ └── index.rst ├── credits.rst ├── index.rst ├── init │ ├── index.rst │ ├── init-bulk-jdata.rst │ ├── init-bulk-mdata.rst │ ├── init-bulk.md │ ├── init-reaction-jdata.rst │ ├── init-reaction-mdata.rst │ ├── init-reaction.md │ ├── init-surf-jdata.rst │ ├── init-surf-mdata.rst │ └── init_surf.md ├── make.bat ├── overview │ ├── cli.rst │ ├── code-structure.md │ └── overview.md ├── requirements.txt ├── run │ ├── example-of-machine.md │ ├── example-of-param.md │ ├── index.rst │ ├── mdata.rst │ ├── overview-of-the-run-process.md │ └── param.rst ├── simplify │ ├── index.rst │ ├── simplify-jdata.rst │ ├── simplify-mdata.rst │ └── simplify.md ├── toymodels │ └── black.md └── user-guide │ ├── common-errors.md │ ├── get-help-from-com.md │ ├── index.rst │ └── troubleshooting.md ├── dpgen ├── .gitignore ├── __init__.py ├── arginfo.py ├── auto_test │ ├── ABACUS.py │ ├── EOS.py │ ├── Elastic.py │ ├── Gamma.py │ ├── Interstitial.py │ ├── Lammps.py │ ├── Property.py │ ├── Surface.py │ ├── Task.py │ ├── VASP.py │ ├── Vacancy.py │ ├── __init__.py │ ├── calculator.py │ ├── common_equi.py │ ├── common_prop.py │ ├── gen_confs.py │ ├── lib │ │ ├── __init__.py │ │ ├── abacus.py │ │ ├── crys.py │ │ ├── lammps.py │ │ ├── lmp.py │ │ ├── mfp_eosfit.py │ │ ├── pwscf.py │ │ ├── siesta.py │ │ ├── util.py │ │ ├── utils.py │ │ └── vasp.py │ ├── mpdb.py │ ├── refine.py │ ├── reproduce.py │ ├── run.py │ └── template │ │ ├── elastic │ │ └── lmp │ │ │ ├── displace.mod │ │ │ ├── in.elastic │ │ │ ├── init.mod │ │ │ └── potential.mod │ │ └── incars │ │ ├── INCAR.relax │ │ └── INCAR.static ├── collect │ ├── __init__.py │ └── collect.py ├── data │ ├── __init__.py │ ├── arginfo.py │ ├── gen.py │ ├── jsons │ │ ├── al.diamond.111.json │ │ ├── al.diamond.222.json │ │ ├── al.fcc.111.json │ │ ├── al.fcc.222.json │ │ ├── al.hcp.111.json │ │ ├── al.hcp.222.json │ │ ├── al.hcp.332.json │ │ ├── al.sc.222.json │ │ ├── almg.diamond.111.json │ │ ├── almg.diamond.222.json │ │ ├── almg.fcc.111.json │ │ ├── almg.fcc.222.json │ │ ├── almg.hcp.111.json │ │ ├── almg.hcp.222.json │ │ ├── almg.hcp.332.json │ │ ├── almg.sc.222.json │ │ ├── almg.sc.333.json │ │ ├── mg.diamond.111.json │ │ ├── mg.diamond.222.json │ │ ├── mg.fcc.111.json │ │ ├── mg.fcc.222.json │ │ ├── mg.hcp.111.json │ │ ├── mg.hcp.222.json │ │ ├── mg.hcp.332.json │ │ ├── mg.sc.222.json │ │ ├── param.json │ │ ├── si.diamond.111.json │ │ ├── si.diamond.222.json │ │ ├── si.fcc.111.json │ │ ├── si.fcc.222.json │ │ ├── si.hcp.111.json │ │ ├── si.hcp.222.json │ │ ├── si.sc.222.json │ │ ├── surf.al.fcc.json │ │ ├── surf.al.hcp.json │ │ ├── surf.almg.fcc.json │ │ ├── surf.almg.hcp.json │ │ ├── surf.mg.fcc.json │ │ ├── surf.mg.hcp.json │ │ ├── surf.si.diamond.json │ │ ├── w.bcc.111.json │ │ ├── w.bcc.222.json │ │ ├── w.diamond.111.json │ │ ├── w.fcc.111.json │ │ ├── w.hcp.111.json │ │ └── water.111.json │ ├── reaction.py │ ├── surf.py │ └── tools │ │ ├── __init__.py │ │ ├── bcc.py │ │ ├── cessp2force_lin.py │ │ ├── clean.sh │ │ ├── create_random_disturb.py │ │ ├── diamond.py │ │ ├── fcc.py │ │ ├── hcp.py │ │ ├── io_lammps.py │ │ ├── ovito_file_convert.py │ │ ├── poscar_copy.py │ │ ├── sc.py │ │ └── test.sh ├── database │ ├── __init__.py │ ├── entry.py │ ├── run.py │ └── vasp.py ├── dispatcher │ ├── Dispatcher.py │ └── __init__.py ├── generator │ ├── __init__.py │ ├── arginfo.py │ ├── lib │ │ ├── __init__.py │ │ ├── abacus_scf.py │ │ ├── calypso_check_outcar.py │ │ ├── calypso_run_model_devi.py │ │ ├── calypso_run_opt.py │ │ ├── cp2k.py │ │ ├── cvasp.py │ │ ├── ele_temp.py │ │ ├── gaussian.py │ │ ├── lammps.py │ │ ├── make_calypso.py │ │ ├── parse_calypso.py │ │ ├── pwmat.py │ │ ├── pwscf.py │ │ ├── run_calypso.py │ │ ├── siesta.py │ │ ├── utils.py │ │ └── vasp.py │ └── run.py ├── gui.py ├── main.py ├── remote │ ├── __init__.py │ └── decide_machine.py ├── simplify │ ├── __init__.py │ ├── arginfo.py │ └── simplify.py ├── tools │ ├── __init__.py │ ├── auto_gen_param.py │ ├── collect_data.py │ ├── relabel.py │ ├── run_report.py │ ├── stat_iter.py │ ├── stat_sys.py │ └── stat_time.py └── util.py ├── examples ├── CH4-lebesgue │ ├── CH4.POSCAR │ ├── INCAR_methane │ ├── INCAR_methane.md │ ├── INCAR_methane.rlx │ ├── README.md │ ├── init.json │ ├── lebesgue_v2_machine.json │ └── param_CH4_deepmd-kit-2.0.1.json ├── CH4-refact-dpdispatcher │ ├── CH4.POSCAR │ ├── CH4_init_bulk.json │ ├── INCAR_methane │ ├── INCAR_methane.md │ ├── INCAR_methane.rlx │ ├── machine-ali-ehpc.json │ ├── machine-dpcloudserver.json │ └── param_CH4_deepmd-kit-2.x.json ├── database │ └── param_Ti.json ├── init │ ├── CH4.POSCAR │ ├── INCAR_methane.md │ ├── INCAR_methane.rlx │ ├── abacus │ │ ├── CuW │ │ │ ├── CuW.json │ │ │ ├── INPUT │ │ │ └── INPUT.md │ │ ├── fcc-Al-lcao │ │ │ ├── Al.STRU │ │ │ ├── Al_ONCV_PBE-1.0.upf │ │ │ ├── Al_gga_9au_100Ry_4s4p1d.orb │ │ │ ├── INPUT.md │ │ │ ├── INPUT.rlx │ │ │ ├── KPT.md │ │ │ ├── KPT.rlx │ │ │ ├── init.json │ │ │ └── machine.json │ │ └── fcc-Al-pw │ │ │ ├── Al.STRU │ │ │ ├── Al_ONCV_PBE-1.0.upf │ │ │ ├── INPUT.md │ │ │ ├── INPUT.rlx │ │ │ ├── init.json │ │ │ └── machine.json │ ├── al.POSCAR │ ├── al.json │ ├── al.yaml │ ├── ch4.json │ ├── ch4.yaml │ ├── cu.surf.hcp.111.json │ ├── reaction.json │ ├── surf.json │ └── surf.yaml ├── machine │ ├── DeePMD-kit-1.0 │ │ └── machine-local-4GPU.json │ ├── DeePMD-kit-1.x │ │ ├── machine-local.json │ │ ├── machine-lsf-slurm-cp2k.json │ │ ├── machine-pbs-gaussian.json │ │ └── machine-slurm-qe.json │ └── DeePMD-kit-2.x │ │ ├── lebesgue_v2_machine.json │ │ └── lebesgue_v2_machine_README.md ├── run │ ├── ch4 │ │ ├── machine.json │ │ └── param.json │ ├── deprecated │ │ ├── dp2.x-gromacs-gaussian │ │ │ └── param.json │ │ ├── dp2.x-lammps-cp2k │ │ │ └── CH4 │ │ │ │ ├── param_CH4.json │ │ │ │ └── param_CH4.yaml │ │ ├── dp2.x-lammps-pwmat │ │ │ ├── machine-slurm-pwmat-single.json │ │ │ └── param_CH4.json │ │ ├── dp2.x-lammps-siesta │ │ │ └── dp-lammps-siesta │ │ │ │ └── CH4 │ │ │ │ ├── param_CH4.json │ │ │ │ └── param_CH4.yaml │ │ ├── dp2.x-lammps-vasp │ │ │ ├── Al │ │ │ │ ├── param_al_all_gpu.json │ │ │ │ └── param_al_all_gpu.yaml │ │ │ └── CH4 │ │ │ │ ├── param_CH4.json │ │ │ │ └── param_CH4.yaml │ │ ├── param-h2oscan-vasp.json │ │ ├── param-mg-vasp-ucloud.json │ │ ├── param-mg-vasp.json │ │ └── param-pyridine-pwscf.json │ ├── dp-calypso-vasp │ │ ├── machine.json │ │ └── param.json │ ├── dp-lammps-enhance_sampling │ │ ├── lmp │ │ │ ├── input.lammps │ │ │ └── input.plumed │ │ └── param.json │ ├── dp2.x-gromacs-gaussian │ │ └── param.json │ ├── dp2.x-lammps-ABACUS-lcao-dpks │ │ └── methane │ │ │ ├── machine.json │ │ │ └── param.json │ ├── dp2.x-lammps-ABACUS-lcao │ │ └── fcc-al │ │ │ ├── machine.json │ │ │ └── run_param.json │ ├── dp2.x-lammps-ABACUS-pw │ │ ├── fcc-al │ │ │ ├── INPUT.run │ │ │ ├── machine.json │ │ │ └── run_param.json │ │ └── methane │ │ │ ├── machine.json │ │ │ └── param.json │ ├── dp2.x-lammps-cp2k │ │ ├── methane │ │ │ ├── param-ch4.json │ │ │ └── template.inp │ │ └── param_CH4_deepmd-kit-2.0.1.json │ ├── dp2.x-lammps-gaussian │ │ ├── machine.json │ │ └── param_C4H16N4_deepmd-kit-2.0.1.json │ ├── dp2.x-lammps-pwscf │ │ ├── Al │ │ │ ├── Al_ONCV_PBE_sr.upf │ │ │ └── param_al_all_gpu-deepmd-kit-2.x.json │ │ ├── CH4 │ │ │ ├── H_ONCV_PBE_sr.upf │ │ │ ├── O_ONCV_PBE_sr.upf │ │ │ └── param_CH4_deepmd-kit-2.x.json │ │ └── param_CH4_deepmd-kit-2.0.1.json │ ├── dp2.x-lammps-vasp-et │ │ └── param_elet.json │ ├── dp2.x-lammps-vasp │ │ ├── Al │ │ │ └── param_al_all_gpu-deepmd-kit-2.x.json │ │ ├── CH4 │ │ │ ├── INCAR_methane │ │ │ ├── POT_C │ │ │ ├── POT_H │ │ │ └── param_CH4_deepmd-kit-2.x.json │ │ └── param_CH4_deepmd-kit-2.0.1.json │ ├── dp2.x_lammps_gaussian │ │ └── dodecane │ │ │ └── dodecane.json │ └── dprc │ │ ├── README.md │ │ ├── generator.json │ │ └── generator.yaml ├── simplify-MAPbI3-scan-lebesgue │ ├── README.md │ ├── data │ │ └── sys.000 │ │ │ ├── set.000 │ │ │ ├── box.npy │ │ │ ├── coord.npy │ │ │ ├── energy.npy │ │ │ ├── force.npy │ │ │ └── virial.npy │ │ │ ├── type.raw │ │ │ └── type_map.raw │ └── simplify_example │ │ ├── INCAR │ │ ├── machine.json │ │ └── simplify.json ├── simplify │ └── qm7.json └── test │ ├── deepmd_param.json │ ├── meam_param.json │ ├── vasp_param.json │ └── vasp_param_from_incar.json ├── pyproject.toml └── tests ├── __init__.py ├── auto_test ├── __init__.py ├── abacus_input │ ├── Al_ONCV_PBE-1.0.upf │ ├── Al_gga_9au_100Ry_4s4p1d.orb │ ├── H_ONCV_PBE-1.0.upf │ ├── H_gga_8au_100Ry_2s1p.orb │ ├── INPUT │ ├── INPUT.dpks │ ├── jle.orb │ └── model.ptg ├── confs │ ├── fcc-Al-deepks │ │ └── STRU │ ├── fcc-Al │ │ └── STRU │ ├── hp-Li │ │ └── POSCAR │ ├── hp-Mo │ │ └── POSCAR │ └── mp-141 │ │ └── mp-141.cif ├── context.py ├── data.vasp.kp.gf │ ├── INCAR │ ├── POSCAR │ ├── make_kp_test.py │ ├── test.000 │ │ ├── POSCAR │ │ └── kp.ref │ ├── test.001 │ │ ├── POSCAR │ │ └── kp.ref │ ├── test.002 │ │ ├── POSCAR │ │ └── kp.ref │ ├── test.003 │ │ ├── POSCAR │ │ └── kp.ref │ ├── test.004 │ │ ├── POSCAR │ │ └── kp.ref │ ├── test.005 │ │ ├── POSCAR │ │ └── kp.ref │ ├── test.006 │ │ ├── POSCAR │ │ └── kp.ref │ ├── test.007 │ │ ├── POSCAR │ │ └── kp.ref │ ├── test.008 │ │ ├── POSCAR │ │ └── kp.ref │ ├── test.009 │ │ ├── POSCAR │ │ └── kp.ref │ ├── test.010 │ │ ├── POSCAR │ │ └── kp.ref │ ├── test.011 │ │ ├── POSCAR │ │ └── kp.ref │ ├── test.012 │ │ ├── POSCAR │ │ └── kp.ref │ ├── test.013 │ │ ├── POSCAR │ │ └── kp.ref │ ├── test.014 │ │ ├── POSCAR │ │ └── kp.ref │ ├── test.015 │ │ ├── POSCAR │ │ └── kp.ref │ ├── test.016 │ │ ├── POSCAR │ │ └── kp.ref │ ├── test.017 │ │ ├── POSCAR │ │ └── kp.ref │ ├── test.018 │ │ ├── POSCAR │ │ └── kp.ref │ ├── test.019 │ │ ├── POSCAR │ │ └── kp.ref │ ├── test.020 │ │ ├── POSCAR │ │ └── kp.ref │ ├── test.021 │ │ ├── POSCAR │ │ └── kp.ref │ ├── test.022 │ │ ├── POSCAR │ │ └── kp.ref │ ├── test.023 │ │ ├── POSCAR │ │ └── kp.ref │ ├── test.024 │ │ ├── POSCAR │ │ └── kp.ref │ ├── test.025 │ │ ├── POSCAR │ │ └── kp.ref │ ├── test.026 │ │ ├── POSCAR │ │ └── kp.ref │ ├── test.027 │ │ ├── POSCAR │ │ └── kp.ref │ ├── test.028 │ │ ├── POSCAR │ │ └── kp.ref │ └── test.029 │ │ ├── POSCAR │ │ └── kp.ref ├── equi │ ├── abacus │ │ ├── INPUT │ │ ├── INPUT.outstru │ │ ├── STRU │ │ ├── STRU_ION47_D │ │ ├── STRU_ION_D │ │ ├── cell-relax.json │ │ └── running_cell-relax.log │ ├── lammps │ │ └── Al-fcc.vasp │ └── vasp │ │ ├── Al-fcc.json │ │ ├── CONTCAR │ │ ├── CONTCAR_Al_fcc │ │ ├── CONTCAR_Mo_bcc │ │ ├── CONTCAR_V_bcc │ │ ├── OUTCAR │ │ ├── mp-141.vasp │ │ └── outcar.json ├── lammps_input │ └── in.lammps_high ├── output │ ├── gamma_00 │ │ ├── in.lammps │ │ ├── task.000000 │ │ │ ├── CONTCAR │ │ │ ├── POSCAR │ │ │ ├── POSCAR.tmp │ │ │ ├── conf.lmp │ │ │ ├── in.lammps │ │ │ ├── inter.json │ │ │ ├── miller.json │ │ │ ├── result_task.json │ │ │ └── task.json │ │ ├── task.000001 │ │ │ ├── CONTCAR │ │ │ ├── POSCAR │ │ │ ├── POSCAR.tmp │ │ │ ├── conf.lmp │ │ │ ├── in.lammps │ │ │ ├── inter.json │ │ │ ├── miller.json │ │ │ ├── result_task.json │ │ │ └── task.json │ │ └── task.000002 │ │ │ ├── CONTCAR │ │ │ ├── POSCAR │ │ │ ├── POSCAR.tmp │ │ │ ├── conf.lmp │ │ │ ├── in.lammps │ │ │ ├── inter.json │ │ │ ├── miller.json │ │ │ ├── result_task.json │ │ │ └── task.json │ └── relaxation │ │ └── relax_task │ │ └── result.json ├── test_abacus.py ├── test_abacus_equi.py ├── test_abacus_property.py ├── test_elastic.py ├── test_eos.py ├── test_gamma.py ├── test_interstitial.py ├── test_lammps.py ├── test_make_prop.py ├── test_mpdb.py ├── test_refine.py ├── test_surface.py ├── test_vacancy.py ├── test_vasp.py ├── test_vasp_equi.py ├── test_vasp_equi_std.py ├── test_vasp_kspacing.py └── vasp_input │ ├── INCAR │ ├── INCAR.md │ ├── INCAR.rlx │ ├── INCAR_Mo │ ├── POTCAR │ ├── POTCAR_Mo │ └── POT_Al ├── data ├── Cu.STRU ├── CuW.json ├── INCAR_metal_rlx_low ├── POSCAR ├── POTCAR ├── STRU.hcp ├── __init__.py ├── abacus.in │ ├── Cu_ONCV_PBE-1.0.upf │ ├── INPUT │ ├── INPUT.md │ ├── KPT │ └── W_ONCV_PBE-1.0.upf ├── abacus.out │ ├── box.raw │ ├── coord.raw │ ├── energy.raw │ ├── force.raw │ ├── type.raw │ ├── type_map.raw │ └── virial.raw ├── al.json ├── alloy.json ├── ch4.json ├── context.py ├── context_bulk.py ├── context_surf.py ├── context_surf_poscar.py ├── out_data_02_md │ └── 02.md │ │ └── sys-004 │ │ └── scale-1.000 │ │ ├── 000000 │ │ └── OUTCAR │ │ └── 000001 │ │ └── OUTCAR ├── out_data_02_md_abacus │ └── 02.md │ │ └── sys-0004-0001 │ │ └── scale-0.950 │ │ ├── 000000 │ │ ├── INPUT │ │ ├── OUT.ABACUS │ │ │ ├── MD_dump │ │ │ └── running_md.log │ │ └── STRU │ │ └── 000001 │ │ ├── INPUT │ │ ├── OUT.ABACUS │ │ ├── MD_dump │ │ └── running_md.log │ │ └── STRU ├── surf-100.POSCAR ├── surf.json ├── surf_poscar.json ├── test_coll_abacus.py ├── test_coll_vasp.py ├── test_disturb_abacus.py ├── test_gen_bulk.py ├── test_gen_bulk_abacus.py ├── test_gen_surf.py ├── test_gen_surf_poscar.py └── vasp.in │ └── INCAR.rlx ├── database ├── __init__.py ├── context.py ├── data.tar.gz ├── init.tar.gz ├── iter.000000.tar.gz ├── param_Al.json └── test_db_vasp.py ├── generator ├── C.SG15.PBE.UPF ├── C.psf ├── C_HSCV_PBE-1.0.UPF ├── H.SG15.PBE.UPF ├── H.psf ├── H_HSCV_PBE-1.0.UPF ├── KNOWN_ISSUES ├── N.SG15.PBE.UPF ├── N.psf ├── N_HSCV_PBE-1.0.UPF ├── POSCAR_Au_cluster ├── __init__.py ├── abacus │ ├── INPUT.diy │ └── KPT ├── amber │ ├── MON.parm7 │ ├── init_-1.20.disang │ ├── init_-1.20.rst7 │ └── ml.mdin ├── check_bad_box │ ├── bad.height.POSCAR │ ├── bad.length.lammpstrj │ └── good.lammpstrj ├── cluster │ ├── 14400.lammpstrj │ ├── cluster1.json │ └── input0_new.gaussianlog ├── comp_sys.py ├── context.py ├── cp2k_basis_pp_file │ ├── BASIS_MOLOPT │ ├── GTH_POTENTIALS │ └── dftd3.dat ├── cp2k_make_fp_files │ └── exinput │ │ └── template.inp ├── cp2k_test_exref.inp ├── cp2k_test_ref.inp ├── data │ ├── al.fcc.02x02x02 │ │ └── 01.scale_pert │ │ │ └── sys-0032 │ │ │ ├── scale-1.040 │ │ │ ├── 000000 │ │ │ │ └── POSCAR │ │ │ ├── 000001 │ │ │ │ └── POSCAR │ │ │ └── 000002 │ │ │ │ └── POSCAR │ │ │ └── scale-1.060 │ │ │ ├── 000000 │ │ │ └── POSCAR │ │ │ ├── 000001 │ │ │ └── POSCAR │ │ │ └── 000002 │ │ │ └── POSCAR │ ├── deepmd │ │ ├── box.raw │ │ ├── coord.raw │ │ ├── energy.raw │ │ ├── force.raw │ │ ├── set.000 │ │ │ ├── box.npy │ │ │ ├── coord.npy │ │ │ ├── energy.npy │ │ │ ├── force.npy │ │ │ └── virial.npy │ │ ├── type.raw │ │ └── virial.raw │ └── mg.fcc.02x02x02 ├── gromacs │ ├── model_devi_case │ │ ├── em.tpr │ │ ├── index.raw │ │ ├── input.json │ │ ├── md.mdp │ │ ├── model_devi.py │ │ ├── npt.gro │ │ └── processed.top │ └── outputs │ │ ├── deepmd_traj.gro │ │ ├── model_devi.out │ │ └── traj │ │ ├── 0.gromacstrj │ │ ├── 10.gromacstrj │ │ ├── 20.gromacstrj │ │ ├── 30.gromacstrj │ │ ├── 40.gromacstrj │ │ └── 50.gromacstrj ├── lmp │ ├── input.lammps │ └── input.plumed ├── machine-local-v1.json ├── machine-local.json ├── model.ptg ├── out_data_nbands_esti │ ├── POSCAR │ ├── POTCAR │ ├── POTCAR.dbl │ ├── md.000300K │ │ ├── INCAR │ │ └── POSCAR │ ├── md.001000K │ │ ├── INCAR │ │ └── POSCAR │ ├── md.005000K │ │ ├── INCAR │ │ └── POSCAR │ ├── md.010000K │ │ ├── INCAR │ │ ├── POSCAR │ │ └── POTCAR │ ├── md.020000K │ │ ├── INCAR │ │ ├── POSCAR │ │ └── POTCAR │ ├── md.040000K │ │ ├── INCAR │ │ ├── POSCAR │ │ └── POTCAR │ ├── md.080000K │ │ ├── INCAR │ │ ├── POSCAR │ │ └── POTCAR │ ├── md.160000K │ │ ├── INCAR │ │ ├── POSCAR │ │ └── POTCAR │ ├── md.240000K │ │ ├── INCAR │ │ ├── POSCAR │ │ └── POTCAR │ └── mgal │ │ ├── INCAR │ │ ├── POSCAR │ │ └── POTCAR ├── out_data_post_fp_abacus │ ├── 02.fp │ │ ├── data.000 │ │ │ ├── box.raw │ │ │ ├── coord.raw │ │ │ ├── energy.raw │ │ │ ├── force.raw │ │ │ ├── set.000 │ │ │ │ ├── box.npy │ │ │ │ ├── coord.npy │ │ │ │ ├── energy.npy │ │ │ │ ├── force.npy │ │ │ │ └── virial.npy │ │ │ ├── type.raw │ │ │ ├── type_map.raw │ │ │ └── virial.raw │ │ ├── task.001.000000 │ │ │ ├── INPUT │ │ │ ├── KPT │ │ │ ├── OUT.ABACUS │ │ │ │ ├── INPUT │ │ │ │ └── running_scf.log │ │ │ ├── POSCAR │ │ │ ├── STRU │ │ │ └── output │ │ ├── task.001.000001 │ │ │ ├── INPUT │ │ │ ├── KPT │ │ │ ├── OUT.ABACUS │ │ │ │ ├── INPUT │ │ │ │ └── running_scf.log │ │ │ ├── POSCAR │ │ │ ├── STRU │ │ │ └── output │ │ └── task.001.000002 │ │ │ ├── INPUT │ │ │ ├── KPT │ │ │ ├── OUT.ABACUS │ │ │ └── running_scf.log │ │ │ ├── POSCAR │ │ │ ├── STRU │ │ │ └── output │ └── orig │ │ ├── box.raw │ │ ├── coord.raw │ │ ├── energy.raw │ │ ├── force.raw │ │ ├── set.000 │ │ ├── box.npy │ │ ├── coord.npy │ │ ├── energy.npy │ │ ├── force.npy │ │ └── virial.npy │ │ ├── type.raw │ │ ├── type_map.raw │ │ └── virial.raw ├── out_data_post_fp_cp2k │ ├── 02.fp │ │ └── task.000.000000 │ │ │ ├── coord.xyz │ │ │ ├── input.inp │ │ │ └── output │ └── orig │ │ ├── box.raw │ │ ├── coord.raw │ │ ├── energy.raw │ │ ├── force.raw │ │ ├── type.raw │ │ └── type_map.raw ├── out_data_post_fp_gaussian │ ├── 02.fp │ │ └── task.000.000000 │ │ │ ├── info │ │ │ ├── input │ │ │ └── output │ └── orig │ │ ├── box.raw │ │ ├── coord.raw │ │ ├── energy.raw │ │ ├── force.raw │ │ ├── nopbc │ │ ├── type.raw │ │ └── type_map.raw ├── out_data_post_fp_pwmat │ ├── 02.fp │ │ ├── task.000.000000 │ │ │ ├── OUT.MLMD │ │ │ ├── etot.input │ │ │ ├── info │ │ │ └── poscar2config.x │ │ └── task.000.000001 │ │ │ ├── OUT.MLMD │ │ │ ├── etot.input │ │ │ ├── info │ │ │ └── poscar2config.x │ └── orig │ │ ├── box.raw │ │ ├── coord.raw │ │ ├── energy.raw │ │ ├── force.raw │ │ ├── type.raw │ │ └── type_map.raw ├── out_data_post_fp_pwscf │ ├── 02.fp │ │ ├── task.000.000000 │ │ │ ├── info │ │ │ ├── input │ │ │ └── output │ │ └── task.000.000001 │ │ │ ├── info │ │ │ ├── input │ │ │ └── output │ └── orig │ │ ├── box.raw │ │ ├── coord.raw │ │ ├── energy.raw │ │ ├── force.raw │ │ ├── type.raw │ │ ├── type_map.raw │ │ └── virial.raw ├── out_data_post_fp_siesta │ ├── 02.fp │ │ └── task.000.000000 │ │ │ ├── info │ │ │ ├── input │ │ │ └── output │ └── orig │ │ ├── box.raw │ │ ├── coord.raw │ │ ├── energy.raw │ │ ├── force.raw │ │ ├── type.raw │ │ ├── type_map.raw │ │ └── virial.raw ├── out_data_post_fp_vasp │ └── 02.fp │ │ ├── task.000.000000 │ │ ├── OUTCAR │ │ └── job.json │ │ ├── task.000.000001 │ │ ├── OUTCAR │ │ └── job.json │ │ ├── task.001.000000 │ │ ├── OUTCAR │ │ └── job.json │ │ └── task.001.000001 │ │ ├── OUTCAR │ │ └── job.json ├── param-amber.json ├── param-custom-fp.json ├── param-methane-abacus-diy.json ├── param-methane-abacus.json ├── param-mg-pimd-vasp.json ├── param-mg-vasp-diy.json ├── param-mg-vasp-multi-trust.json ├── param-mg-vasp-old.json ├── param-mg-vasp-v1-et.json ├── param-mg-vasp-v1.json ├── param-mg-vasp.json ├── param-mg-vasp_merge_traj.json ├── param-mgo-cp2k-exinput.json ├── param-pyridine-cp2k.json ├── param-pyridine-gaussian.json ├── param-pyridine-pwmat.json ├── param-pyridine-pwscf-old.json ├── param-pyridine-pwscf.json ├── param-pyridine-siesta.json ├── test_calypso.py ├── test_check_bad_box.py ├── test_check_cluster.py ├── test_cluster.py ├── test_concat_fp_vasp_pp.py ├── test_gromacs_engine.py ├── test_lammps.py ├── test_make_fp.py ├── test_make_md.py ├── test_make_train.py ├── test_nbands_esti.py ├── test_parse_cur_job.py ├── test_post_fp.py ├── vasp │ ├── INCAR.diy │ ├── POSCAR.ch4 │ ├── POSCAR.oh │ ├── nbands_esti.out │ └── potcars │ │ ├── POTCAR.C │ │ ├── POTCAR.H │ │ ├── POTCAR.O │ │ ├── POTCAR.al │ │ └── POTCAR.mg └── vdw_kernel.bindat ├── sample.json ├── sample.yaml ├── simplify ├── __init__.py ├── context.py ├── test_get_multi_system.py ├── test_post_model_devi.py └── test_run_model_devi.py ├── test_check_examples.py ├── test_cli.py ├── test_collect.py ├── test_gui.py ├── test_load_file.py └── tools ├── __init__.py ├── context.py ├── machine_fp_single.json ├── machine_fp_single2.json ├── run_report_test_output ├── iter.000000 │ ├── 01.model_devi │ │ ├── task.000.000000 │ │ │ └── input.lammps │ │ ├── task.000.000001 │ │ │ └── input.lammps │ │ ├── task.000.000002 │ │ │ └── input.lammps │ │ ├── task.000.000003 │ │ │ └── input.lammps │ │ ├── task.000.000004 │ │ │ └── input.lammps │ │ ├── task.000.000005 │ │ │ └── input.lammps │ │ ├── task.000.000006 │ │ │ └── input.lammps │ │ ├── task.000.000007 │ │ │ └── input.lammps │ │ ├── task.000.000008 │ │ │ └── input.lammps │ │ ├── task.000.000009 │ │ │ └── input.lammps │ │ ├── task.000.000010 │ │ │ └── input.lammps │ │ ├── task.000.000011 │ │ │ └── input.lammps │ │ ├── task.000.000012 │ │ │ └── input.lammps │ │ ├── task.000.000013 │ │ │ └── input.lammps │ │ ├── task.000.000014 │ │ │ └── input.lammps │ │ ├── task.000.000015 │ │ │ └── input.lammps │ │ ├── task.000.000016 │ │ │ └── input.lammps │ │ ├── task.000.000017 │ │ │ └── input.lammps │ │ ├── task.000.000018 │ │ │ └── input.lammps │ │ ├── task.000.000019 │ │ │ └── input.lammps │ │ ├── task.001.000000 │ │ │ └── input.lammps │ │ ├── task.001.000001 │ │ │ └── input.lammps │ │ ├── task.001.000002 │ │ │ └── input.lammps │ │ ├── task.001.000003 │ │ │ └── input.lammps │ │ ├── task.001.000004 │ │ │ └── input.lammps │ │ ├── task.001.000005 │ │ │ └── input.lammps │ │ ├── task.001.000006 │ │ │ └── input.lammps │ │ ├── task.001.000007 │ │ │ └── input.lammps │ │ ├── task.001.000008 │ │ │ └── input.lammps │ │ ├── task.001.000009 │ │ │ └── input.lammps │ │ ├── task.001.000010 │ │ │ └── input.lammps │ │ ├── task.001.000011 │ │ │ └── input.lammps │ │ ├── task.001.000012 │ │ │ └── input.lammps │ │ ├── task.001.000013 │ │ │ └── input.lammps │ │ ├── task.001.000014 │ │ │ └── input.lammps │ │ ├── task.001.000015 │ │ │ └── input.lammps │ │ ├── task.001.000016 │ │ │ └── input.lammps │ │ ├── task.001.000017 │ │ │ └── input.lammps │ │ ├── task.001.000018 │ │ │ └── input.lammps │ │ └── task.001.000019 │ │ │ └── input.lammps │ └── 02.fp │ │ ├── task.000.000000 │ │ └── conf.dump │ │ ├── task.000.000001 │ │ └── conf.dump │ │ ├── task.000.000002 │ │ └── conf.dump │ │ ├── task.000.000003 │ │ └── conf.dump │ │ ├── task.000.000004 │ │ └── conf.dump │ │ ├── task.000.000005 │ │ └── conf.dump │ │ ├── task.000.000006 │ │ └── conf.dump │ │ ├── task.000.000007 │ │ └── conf.dump │ │ ├── task.001.000000 │ │ └── conf.dump │ │ ├── task.001.000001 │ │ └── conf.dump │ │ ├── task.001.000002 │ │ └── conf.dump │ │ ├── task.001.000003 │ │ └── conf.dump │ │ ├── task.001.000004 │ │ └── conf.dump │ │ ├── task.001.000005 │ │ └── conf.dump │ │ ├── task.001.000006 │ │ └── conf.dump │ │ └── task.001.000007 │ │ └── conf.dump └── param.json ├── test_convert_mdata.py └── test_run_report.py /.git_archival.txt: -------------------------------------------------------------------------------- 1 | node: 9b5fab47702f2ec8dafa2aebda26f931e229d5e7 2 | node-date: 2025-02-21T14:05:03+08:00 3 | describe-name: v0.13.1 4 | -------------------------------------------------------------------------------- /.gitattributes: -------------------------------------------------------------------------------- 1 | .git_archival.txt export-subst 2 | -------------------------------------------------------------------------------- /.github/ISSUE_TEMPLATE/config.yml: -------------------------------------------------------------------------------- 1 | blank_issues_enabled: false 2 | contact_links: 3 | - name: Submit DeePMD-kit issue 4 | url: https://github.com/deepmodeling/deepmd-kit/issues 5 | about: If the issue is related to DeePMD-kit (model training and inference), submit to deepmd-kit repository 6 | - name: Submit dpdata issue 7 | url: https://github.com/deepmodeling/dpdata/issues 8 | about: If the issue is related to dpdata (format conversion), submit to dpdata repository 9 | - name: Submit dpdispatcher issue 10 | url: https://github.com/deepmodeling/dpdispatcher/issues 11 | about: If the issue is related to dpdispatcher (job submission), submit to dpdispatcher repository 12 | - name: Request for Help 13 | url: https://github.com/deepmodeling/dpgen/discussions/new?category=q-a 14 | about: If you have an usage question 15 | -------------------------------------------------------------------------------- /.github/dependabot.yml: -------------------------------------------------------------------------------- 1 | version: 2 2 | updates: 3 | - package-ecosystem: "github-actions" 4 | directory: "/" 5 | schedule: 6 | interval: "weekly" 7 | target-branch: "devel" 8 | -------------------------------------------------------------------------------- /.github/workflows/mirror_gitee.yml: -------------------------------------------------------------------------------- 1 | name: Mirror to Gitee Repo 2 | 3 | on: [ push, delete, create ] 4 | 5 | # Ensures that only one mirror task will run at a time. 6 | concurrency: 7 | group: git-mirror 8 | 9 | jobs: 10 | git-mirror: 11 | runs-on: ubuntu-latest 12 | if: github.repository_owner == 'deepmodeling' 13 | steps: 14 | - uses: wearerequired/git-mirror-action@v1 15 | env: 16 | ORGANIZATION: deepmodeling 17 | SSH_PRIVATE_KEY: ${{ secrets.SYNC_GITEE_PRIVATE_KEY }} 18 | with: 19 | source-repo: "https://github.com/deepmodeling/dpgen.git" 20 | destination-repo: "git@gitee.com:deepmodeling/dpgen.git" 21 | -------------------------------------------------------------------------------- /.github/workflows/release.yml: -------------------------------------------------------------------------------- 1 | name: release_conda_and_github 2 | 3 | on: 4 | push: 5 | tags: 6 | - 'v*' 7 | 8 | jobs: 9 | release-to-pypi: 10 | name: Release to pypi 11 | runs-on: ubuntu-latest 12 | permissions: 13 | # IMPORTANT: this permission is mandatory for trusted publishing 14 | id-token: write 15 | steps: 16 | - uses: actions/checkout@v4 17 | - name: Setup python 18 | uses: actions/setup-python@v5 19 | with: 20 | python-version: 3.x 21 | architecture: x64 22 | - name: Install dependencies 23 | run: python -m pip install build 24 | - run: python -m build 25 | - name: Publish a Python distribution to PyPI 26 | if: github.event_name == 'push' && startsWith(github.ref, 'refs/tags') 27 | uses: pypa/gh-action-pypi-publish@release/v1 28 | -------------------------------------------------------------------------------- /.gitignore: -------------------------------------------------------------------------------- 1 | POTCAR 2 | *.pb 3 | *~ 4 | *.d 5 | *.o 6 | *.aux 7 | *.dvi 8 | *.pdf 9 | *.so 10 | *.bin 11 | *.intbin 12 | *.meta 13 | *.log 14 | *.bz2 15 | *.pyc 16 | \#* 17 | iter.* 18 | topol.tpr 19 | mdout.mdp 20 | traj*xtc 21 | traj.trr 22 | ener.edr 23 | state*cpt 24 | CMakeCache.txt 25 | CMakeFiles 26 | *.pb 27 | log.lammps 28 | restart.* 29 | dump.* 30 | *.out 31 | build 32 | dist 33 | dpgen.egg-info 34 | */*.pyc 35 | */__pycache__ 36 | *.swp 37 | .eggs 38 | .coverage 39 | dbconfig.json 40 | .vscode/* 41 | .idea/* 42 | _build 43 | tests/generator/calypso_test_path 44 | doc/api/ 45 | -------------------------------------------------------------------------------- /.mailmap: -------------------------------------------------------------------------------- 1 | Jinzhe Zeng 2 | -------------------------------------------------------------------------------- /.readthedocs.yaml: -------------------------------------------------------------------------------- 1 | # .readthedocs.yaml 2 | # Read the Docs configuration file 3 | # See https://docs.readthedocs.io/en/stable/config-file/v2.html for details 4 | 5 | # Required 6 | version: 2 7 | 8 | # Set the version of Python and other tools you might need 9 | build: 10 | os: ubuntu-22.04 11 | tools: 12 | python: "3.10" 13 | jobs: 14 | post_create_environment: 15 | - pip install uv 16 | post_install: 17 | - VIRTUAL_ENV=$READTHEDOCS_VIRTUALENV_PATH uv pip install -r doc/requirements.txt 18 | # Build documentation in the docs/ directory with Sphinx 19 | sphinx: 20 | configuration: doc/conf.py 21 | 22 | # If using Sphinx, optionally build your docs in additional formats such as PDF 23 | formats: all 24 | -------------------------------------------------------------------------------- /CITATION.cff: -------------------------------------------------------------------------------- 1 | preferred-citation: 2 | type: article 3 | authors: 4 | - family-names: "Zhang" 5 | given-names: "Yuzhi" 6 | - family-names: "Wang" 7 | given-names: "Haidi" 8 | - family-names: "Chen" 9 | given-names: "Weijie" 10 | - family-names: "Zeng" 11 | given-names: "Jinzhe" 12 | - family-names: "Zhang" 13 | given-names: "Linfeng" 14 | - family-names: "Wang" 15 | given-names: "Han" 16 | - family-names: "E" 17 | given-names: "Weinan" 18 | doi: "10.1016/j.cpc.2020.107206" 19 | journal: "Computer Physics Communications" 20 | month: 8 21 | start: 107206 # First page number 22 | end: 107206 # Last page number 23 | title: "DP-GEN: A concurrent learning platform for the generation of reliable deep learning based potential energy models" 24 | volume: 253 25 | year: 2020 26 | -------------------------------------------------------------------------------- /MANIFEST.in: -------------------------------------------------------------------------------- 1 | prune conda 2 | prune doc 3 | prune tests 4 | prune examples 5 | -------------------------------------------------------------------------------- /codecov.yml: -------------------------------------------------------------------------------- 1 | ignore: 2 | - "tests" 3 | coverage: 4 | status: 5 | project: 6 | default: 7 | threshold: 100% 8 | patch: 9 | default: 10 | threshold: 100% 11 | -------------------------------------------------------------------------------- /doc/Makefile: -------------------------------------------------------------------------------- 1 | # Minimal makefile for Sphinx documentation 2 | # 3 | 4 | # You can set these variables from the command line, and also 5 | # from the environment for the first two. 6 | SPHINXOPTS ?= 7 | SPHINXBUILD ?= sphinx-build 8 | SOURCEDIR = . 9 | BUILDDIR = _build 10 | 11 | # Put it first so that "make" without argument is like "make help". 12 | help: 13 | @$(SPHINXBUILD) -M help "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O) 14 | 15 | .PHONY: help Makefile 16 | 17 | # Catch-all target: route all unknown targets to Sphinx using the new 18 | # "make mode" option. $(O) is meant as a shortcut for $(SPHINXOPTS). 19 | %: Makefile 20 | @$(SPHINXBUILD) -M $@ "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O) 21 | -------------------------------------------------------------------------------- /doc/_static/css/custom.css: -------------------------------------------------------------------------------- 1 | .wy-side-nav-search .wy-dropdown > a img.logo, .wy-side-nav-search > a img.logo { 2 | width: 275px; 3 | } 4 | @media (prefers-color-scheme: dark) { 5 | .wy-side-nav-search .wy-dropdown > a img.logo, .wy-side-nav-search > a img.logo { 6 | content: url("../logo-dark.svg"); 7 | } 8 | } 9 | -------------------------------------------------------------------------------- /doc/autotest/property/Property-post.md: -------------------------------------------------------------------------------- 1 | ## Property-post 2 | 3 | Use command 4 | ```bash 5 | dpgen autotest post property.json 6 | ``` 7 | to post results as `result.json` and `result.out` in each property's path. 8 | -------------------------------------------------------------------------------- /doc/autotest/property/Property-run.md: -------------------------------------------------------------------------------- 1 | ## Property run 2 | 3 | ```bash 4 | nohup dpgen autotest run property.json machine-ali.json > run.result 2>&1 & 5 | ``` 6 | the result file `log.lammps`, `dump.relax`, and `outlog` would be sent back. 7 | -------------------------------------------------------------------------------- /doc/autotest/property/index.rst: -------------------------------------------------------------------------------- 1 | ========================== 2 | Property 3 | ========================== 4 | 5 | .. toctree:: 6 | :maxdepth: 2 7 | 8 | Property-get-started-and-input-examples 9 | Property-make 10 | Property-run 11 | Property-post 12 | properties/index.rst 13 | -------------------------------------------------------------------------------- /doc/autotest/property/properties/EOS-run.md: -------------------------------------------------------------------------------- 1 | ## EOS run 2 | 3 | The work path of each task should be in the form like `confs/mp-*/eos_00` and all task is in the form like `confs/mp-*/eos_00/task.[0-9]*[0-9]`. 4 | 5 | When we dispatch tasks, we would go through every individual work path in the list `confs/mp-*/eos_00`, and then submit `task.[0-9]*[0-9]` in each work path. 6 | -------------------------------------------------------------------------------- /doc/autotest/property/properties/Elastic-run.md: -------------------------------------------------------------------------------- 1 | ## Elastic run 2 | 3 | Very similar to the `run` operation of `EOS` except for in different directories. Now the work path of each task should be in the form like `confs/mp-*/elastic_00` and all task is in the form like `confs/mp-*/elastic_00/task.[0-9]*[0-9]`. 4 | -------------------------------------------------------------------------------- /doc/autotest/property/properties/Interstitial-post.md: -------------------------------------------------------------------------------- 1 | ## Interstitial post 2 | 3 | For `Interstitial`, we need to calculate the energy difference between a crystal structure with and without atom added in. 4 | The examples of the output files `result.json` in json format and `result.out` in txt format are given below. 5 | 6 | #### result.json 7 | ```json 8 | { 9 | "Al-[3, 3, 3]-task.000000": [ 10 | 4.022952000000004, 11 | -100.84773, 12 | -104.870682 13 | ], 14 | "Al-[3, 3, 3]-task.000001": [ 15 | 2.7829520000000088, 16 | -102.08773, 17 | -104.870682 18 | ] 19 | } 20 | ``` 21 | 22 | #### result.out 23 | ```txt 24 | /root/auto_test_example/deepmd/confs/std-fcc/interstitial_00 25 | Insert_ele-Struct: Inter_E(eV) E(eV) equi_E(eV) 26 | Al-[3, 3, 3]-task.000000: 4.023 -100.848 -104.871 27 | Al-[3, 3, 3]-task.000001: 2.783 -102.088 -104.871 28 | ``` 29 | -------------------------------------------------------------------------------- /doc/autotest/property/properties/Interstitial-run.md: -------------------------------------------------------------------------------- 1 | ## Interstitial run 2 | 3 | Very similar to the `run` operation of `EOS` except for in different directories. Now the work path of each task should be in the form like `confs/mp-*/interstitial_00` and all task is in the form like `confs/mp-*/interstitial_00/task.[0-9]*[0-9]`. 4 | -------------------------------------------------------------------------------- /doc/autotest/property/properties/Surface-get-started-and-input-examples.md: -------------------------------------------------------------------------------- 1 | ## Surface get started and input examples 2 | 3 | `Surface` calculates the surface energy. We need to give the information of `min_slab_size`, `min_vacuum_size`, `max_miller` (default value is 2), and `pert_xz` which means perturbations in xz and will help work around vasp bug. 4 | 5 | #### An example of the input file for Surface by deepmd: 6 | 7 | ```json 8 | { 9 | "structures": "confs/mp-*", 10 | "interaction": { 11 | "type": "deepmd", 12 | "model": "frozen_model.pb", 13 | "type_map": {"Al": 0, "Mg": 1} 14 | }, 15 | "properties": [ 16 | { 17 | "type": "surface", 18 | "min_slab_size": 10, 19 | "min_vacuum_size":11, 20 | "max_miller": 2, 21 | "cal_type": "static" 22 | } 23 | ] 24 | } 25 | ``` 26 | -------------------------------------------------------------------------------- /doc/autotest/property/properties/Surface-make.md: -------------------------------------------------------------------------------- 1 | ## Surface make 2 | 3 | **Step 1.** Based on the equilibrium configuration, `generate_all_slabs` module in [pymatgen.core.surface](https://pymatgen.org/pymatgen.core.surface.html) would help to generate surface structure list with using `max_miller`, `min_slab_size`, and `min_vacuum_size` parameters. 4 | 5 | **Step 2.** If `refine` is True, we do [refine process](../../refine/Refine-get-started-and-input-examples). If `reprod-opt` is True (the default is False), we do [reproduce process](../../reproduce/Reproduce-get-started-and-input-examples). Otherwise, the surface structure (`POSCAR`) with perturbations in xz and miller index information (`miller.out`) are written in the task directory, for example, in `confs/mp-*/interstitial_00/task.000000` with the check and possible removing of the old input files like before. 6 | -------------------------------------------------------------------------------- /doc/autotest/property/properties/Surface-run.md: -------------------------------------------------------------------------------- 1 | ## Surface run 2 | 3 | Very similar to the `run` operation of `EOS` except for in different directories. Now the work path of each task should be in the form like `confs/mp-*/surface_00` and all task is in the form like `confs/mp-*/surface_00/task.[0-9]*[0-9]`. 4 | -------------------------------------------------------------------------------- /doc/autotest/property/properties/Vacancy-get-started-and-input-examples.md: -------------------------------------------------------------------------------- 1 | ## Vacancy get started and input examples 2 | 3 | `Vacancy` calculates the energy difference when removing an atom from the crystal structure. We only need to give the information of `supercell` to help calculate the vacancy energy and the default value of `supercell` is [1, 1, 1]. 4 | 5 | #### An example of the input file for Vacancy by deepmd: 6 | 7 | ```json 8 | { 9 | "structures": "confs/mp-*", 10 | "interaction": { 11 | "type": "deepmd", 12 | "model": "frozen_model.pb", 13 | "type_map": {"Al": 0, "Mg": 1} 14 | }, 15 | "properties": [ 16 | { 17 | "type": "vacancy", 18 | "supercell": [1, 1, 1] 19 | } 20 | ] 21 | } 22 | ``` 23 | -------------------------------------------------------------------------------- /doc/autotest/property/properties/Vacancy-post.md: -------------------------------------------------------------------------------- 1 | ## Vacancy post 2 | 3 | For `Vacancy`, we need to calculate the energy difference between a crystal structure with and without a vacancy. 4 | The examples of the output files `result.json` in json format and `result.out` in txt format are given below. 5 | 6 | #### result.json 7 | ```json 8 | { 9 | "[3, 3, 3]-task.000000": [ 10 | 0.7352769999999964, 11 | -96.644642, 12 | -97.379919 13 | ] 14 | } 15 | ``` 16 | 17 | #### result.out 18 | ```txt 19 | /root/auto_test_example/deepmd/confs/std-fcc/vacancy_00 20 | Structure: Vac_E(eV) E(eV) equi_E(eV) 21 | [3, 3, 3]-task.000000: 0.735 -96.645 -97.380 22 | ``` 23 | -------------------------------------------------------------------------------- /doc/autotest/property/properties/Vacancy-run.md: -------------------------------------------------------------------------------- 1 | ## Vacancy run 2 | 3 | Very similar to the `run` operation of `EOS` except for in different directories. Now the work path of each task should be in the form like `confs/mp-*/vacancy_00` and all task is in the form like `confs/mp-*/vacancy_00/task.[0-9]*[0-9]`. 4 | -------------------------------------------------------------------------------- /doc/autotest/property/properties/index.rst: -------------------------------------------------------------------------------- 1 | ========================== 2 | Properties 3 | ========================== 4 | 5 | .. toctree:: 6 | :maxdepth: 2 7 | 8 | EOS-get-started-and-input-examples 9 | EOS-make 10 | EOS-run 11 | EOS-post 12 | Elastic-get-started-and-input-examples 13 | Elastic-make 14 | Elastic-run 15 | Elastic-post 16 | Vacancy-get-started-and-input-examples 17 | Vacancy-make 18 | Vacancy-run 19 | Vacancy-post 20 | Interstitial-get-started-and-input-examples 21 | Interstitial-make 22 | Interstitial-run 23 | Interstitial-post 24 | Surface-get-started-and-input-examples 25 | Surface-make 26 | Surface-run 27 | Surface-post 28 | -------------------------------------------------------------------------------- /doc/autotest/refine/Refine-make.md: -------------------------------------------------------------------------------- 1 | ## Refine make 2 | 3 | ```bash 4 | dpgen autotest make refine.json 5 | tree confs/std-fcc/vacancy_01/ 6 | ``` 7 | the output will be: 8 | 9 | ``` 10 | confs/std-fcc/vacancy_01/ 11 | |-- frozen_model.pb -> ../../../frozen_model.pb 12 | |-- in.lammps 13 | `-- task.000000 14 | |-- conf.lmp 15 | |-- frozen_model.pb -> ../frozen_model.pb 16 | |-- in.lammps -> ../in.lammps 17 | |-- inter.json 18 | |-- POSCAR -> ../../vacancy_00/task.000000/CONTCAR 19 | |-- supercell.json -> ../../vacancy_00/task.000000/supercell.json 20 | `-- task.json 21 | ``` 22 | 23 | an new directory `vacancy_01` would be established and the starting configuration links to previous results. 24 | -------------------------------------------------------------------------------- /doc/autotest/refine/Refine-post.md: -------------------------------------------------------------------------------- 1 | ## Refine post 2 | 3 | ```bash 4 | dpgen autotest post refine.json 5 | ``` 6 | the post process of `refine` is similar to the corresponding property. 7 | -------------------------------------------------------------------------------- /doc/autotest/refine/Refine-run.md: -------------------------------------------------------------------------------- 1 | ## Refine run 2 | 3 | ```bash 4 | nohup dpgen autotest run refine.json machine-ali.json > run.result 2>&1 & 5 | ``` 6 | the run process of `refine` is similar to before. 7 | -------------------------------------------------------------------------------- /doc/autotest/refine/index.rst: -------------------------------------------------------------------------------- 1 | ========================== 2 | Refine 3 | ========================== 4 | 5 | .. toctree:: 6 | :maxdepth: 2 7 | 8 | Refine-get-started-and-input-examples 9 | Refine-make 10 | Refine-run 11 | Refine-post 12 | -------------------------------------------------------------------------------- /doc/autotest/relaxation/index.rst: -------------------------------------------------------------------------------- 1 | ========================== 2 | Relaxation 3 | ========================== 4 | 5 | .. toctree:: 6 | :maxdepth: 2 7 | 8 | Relaxation-get-started-and-input-examples 9 | Relaxation-make 10 | Relaxation-run 11 | Relaxation-post 12 | -------------------------------------------------------------------------------- /doc/autotest/reproduce/Reproduce-run.md: -------------------------------------------------------------------------------- 1 | ## Reproduce run 2 | 3 | ```bash 4 | nohup dpgen autotest run reproduce.json machine-ali.json > run.result 2>&1 & 5 | ``` 6 | 7 | the run process of `reproduce` is similar to before. 8 | -------------------------------------------------------------------------------- /doc/autotest/reproduce/index.rst: -------------------------------------------------------------------------------- 1 | ========================== 2 | Reproduce 3 | ========================== 4 | 5 | .. toctree:: 6 | :maxdepth: 2 7 | 8 | Reproduce-get-started-and-input-examples 9 | Reproduce-make 10 | Reproduce-run 11 | Reproduce-post 12 | -------------------------------------------------------------------------------- /doc/contributing-guide/index.rst: -------------------------------------------------------------------------------- 1 | ========================== 2 | Contributing Guide 3 | ========================== 4 | 5 | .. toctree:: 6 | :maxdepth: 2 7 | 8 | ./contributing-guide 9 | -------------------------------------------------------------------------------- /doc/credits.rst: -------------------------------------------------------------------------------- 1 | Authors 2 | ======= 3 | 4 | .. git-shortlog-authors:: 5 | -------------------------------------------------------------------------------- /doc/init/index.rst: -------------------------------------------------------------------------------- 1 | ========================== 2 | Init 3 | ========================== 4 | 5 | .. _init:: 6 | 7 | .. toctree:: 8 | :maxdepth: 2 9 | 10 | init-bulk.md 11 | init-bulk-jdata 12 | init-bulk-mdata 13 | init_surf.md 14 | init-surf-jdata 15 | init-surf-mdata 16 | init-reaction 17 | init-reaction-jdata 18 | init-reaction-mdata 19 | -------------------------------------------------------------------------------- /doc/init/init-bulk-jdata.rst: -------------------------------------------------------------------------------- 1 | dpgen init_bulk parameters 2 | ====================================== 3 | 4 | .. note:: 5 | One can load, modify, and export the input file by using our effective web-based tool `DP-GUI `_ online or hosted using the :ref:`command line interface ` :code:`dpgen gui`. All parameters below can be set in DP-GUI. By clicking "SAVE JSON", one can download the input file. 6 | 7 | .. dargs:: 8 | :module: dpgen.data.arginfo 9 | :func: init_bulk_jdata_arginfo 10 | -------------------------------------------------------------------------------- /doc/init/init-bulk-mdata.rst: -------------------------------------------------------------------------------- 1 | dpgen init_bulk machine parameters 2 | ================================== 3 | 4 | .. note:: 5 | One can load, modify, and export the input file by using our effective web-based tool `DP-GUI `_ online or hosted using the :ref:`command line interface ` :code:`dpgen gui`. All parameters below can be set in DP-GUI. By clicking "SAVE JSON", one can download the input file. 6 | 7 | .. dargs:: 8 | :module: dpgen.data.arginfo 9 | :func: init_bulk_mdata_arginfo 10 | -------------------------------------------------------------------------------- /doc/init/init-reaction-jdata.rst: -------------------------------------------------------------------------------- 1 | dpgen init_reaction parameters 2 | ====================================== 3 | 4 | .. note:: 5 | One can load, modify, and export the input file by using our effective web-based tool `DP-GUI `_ online or hosted using the :ref:`command line interface ` :code:`dpgen gui`. All parameters below can be set in DP-GUI. By clicking "SAVE JSON", one can download the input file. 6 | 7 | .. dargs:: 8 | :module: dpgen.data.arginfo 9 | :func: init_reaction_jdata_arginfo 10 | -------------------------------------------------------------------------------- /doc/init/init-reaction-mdata.rst: -------------------------------------------------------------------------------- 1 | dpgen init_reaction machine parameters 2 | ====================================== 3 | 4 | .. note:: 5 | One can load, modify, and export the input file by using our effective web-based tool `DP-GUI `_ online or hosted using the :ref:`command line interface ` :code:`dpgen gui`. All parameters below can be set in DP-GUI. By clicking "SAVE JSON", one can download the input file. 6 | 7 | .. dargs:: 8 | :module: dpgen.data.arginfo 9 | :func: init_reaction_mdata_arginfo 10 | -------------------------------------------------------------------------------- /doc/init/init-surf-jdata.rst: -------------------------------------------------------------------------------- 1 | dpgen init_surf parameters 2 | ====================================== 3 | 4 | .. note:: 5 | One can load, modify, and export the input file by using our effective web-based tool `DP-GUI `_ online or hosted using the :ref:`command line interface ` :code:`dpgen gui`. All parameters below can be set in DP-GUI. By clicking "SAVE JSON", one can download the input file. 6 | 7 | .. dargs:: 8 | :module: dpgen.data.arginfo 9 | :func: init_surf_jdata_arginfo 10 | -------------------------------------------------------------------------------- /doc/init/init-surf-mdata.rst: -------------------------------------------------------------------------------- 1 | dpgen init_surf machine parameters 2 | ================================== 3 | 4 | .. note:: 5 | One can load, modify, and export the input file by using our effective web-based tool `DP-GUI `_ online or hosted using the :ref:`command line interface ` :code:`dpgen gui`. All parameters below can be set in DP-GUI. By clicking "SAVE JSON", one can download the input file. 6 | 7 | .. dargs:: 8 | :module: dpgen.data.arginfo 9 | :func: init_surf_mdata_arginfo 10 | -------------------------------------------------------------------------------- /doc/overview/cli.rst: -------------------------------------------------------------------------------- 1 | .. _cli: 2 | 3 | Command line interface 4 | ====================== 5 | 6 | .. argparse:: 7 | :module: dpgen.main 8 | :func: main_parser 9 | :prog: dpgen 10 | -------------------------------------------------------------------------------- /doc/requirements.txt: -------------------------------------------------------------------------------- 1 | # https://github.com/sphinx-doc/sphinx/issues/11662 2 | sphinx>=4.0.2,!=7.2.5 3 | recommonmark 4 | sphinx-book-theme 5 | sphinx_markdown_tables 6 | sphinx-argparse<0.5.0 7 | myst-parser 8 | deepmodeling-sphinx>=0.3.0 9 | dargs>=0.3.1 10 | numpydoc 11 | . 12 | -------------------------------------------------------------------------------- /doc/run/index.rst: -------------------------------------------------------------------------------- 1 | ========================== 2 | Run 3 | ========================== 4 | 5 | .. toctree:: 6 | :maxdepth: 2 7 | 8 | overview-of-the-run-process.md 9 | example-of-param.md 10 | example-of-machine.md 11 | param.rst 12 | mdata.rst 13 | -------------------------------------------------------------------------------- /doc/run/mdata.rst: -------------------------------------------------------------------------------- 1 | dpgen run machine parameters 2 | ============================ 3 | .. note:: 4 | One can load, modify, and export the input file by using our effective web-based tool `DP-GUI `_ online or hosted using the :ref:`command line interface ` :code:`dpgen gui`. All parameters below can be set in DP-GUI. By clicking "SAVE JSON", one can download the input file. 5 | 6 | .. dargs:: 7 | :module: dpgen.generator.arginfo 8 | :func: run_mdata_arginfo 9 | -------------------------------------------------------------------------------- /doc/run/param.rst: -------------------------------------------------------------------------------- 1 | ============================= 2 | dpgen run param parameters 3 | ============================= 4 | 5 | .. note:: 6 | One can load, modify, and export the input file by using our effective web-based tool `DP-GUI `_ online or hosted using the :ref:`command line interface ` :code:`dpgen gui`. All parameters below can be set in DP-GUI. By clicking "SAVE JSON", one can download the input file. 7 | 8 | .. dargs:: 9 | :module: dpgen.generator.arginfo 10 | :func: run_jdata_arginfo 11 | -------------------------------------------------------------------------------- /doc/simplify/index.rst: -------------------------------------------------------------------------------- 1 | ========================== 2 | Simplify 3 | ========================== 4 | 5 | .. toctree:: 6 | :maxdepth: 2 7 | 8 | simplify 9 | simplify-jdata 10 | simplify-mdata 11 | -------------------------------------------------------------------------------- /doc/simplify/simplify-jdata.rst: -------------------------------------------------------------------------------- 1 | dpgen simplify parameters 2 | ========================= 3 | 4 | .. note:: 5 | One can load, modify, and export the input file by using our effective web-based tool `DP-GUI `_ online or hosted using the :ref:`command line interface ` :code:`dpgen gui`. All parameters below can be set in DP-GUI. By clicking "SAVE JSON", one can download the input file. 6 | 7 | .. dargs:: 8 | :module: dpgen.simplify.arginfo 9 | :func: simplify_jdata_arginfo 10 | -------------------------------------------------------------------------------- /doc/simplify/simplify-mdata.rst: -------------------------------------------------------------------------------- 1 | dpgen simplify machine parameters 2 | ================================= 3 | 4 | .. note:: 5 | One can load, modify, and export the input file by using our effective web-based tool `DP-GUI `_ online or hosted using the :ref:`command line interface ` :code:`dpgen gui`. All parameters below can be set in DP-GUI. By clicking "SAVE JSON", one can download the input file. 6 | 7 | .. dargs:: 8 | :module: dpgen.simplify.arginfo 9 | :func: simplify_mdata_arginfo 10 | -------------------------------------------------------------------------------- /doc/toymodels/black.md: -------------------------------------------------------------------------------- 1 | # This is a blank file to test sphinx-build 2 | -------------------------------------------------------------------------------- /doc/user-guide/index.rst: -------------------------------------------------------------------------------- 1 | ============== 2 | User Guide 3 | ============== 4 | 5 | This part aims to show you how to get the community's help. 6 | Some frequently asked questions are listed in troubleshooting, and the explanation of errors that often occur is listed in common errors. 7 | If other unexpected problems occur, you're welcome to contact us for help. 8 | 9 | .. toctree:: 10 | :maxdepth: 1 11 | :caption: User Guide 12 | 13 | get-help-from-com 14 | troubleshooting 15 | common-errors 16 | -------------------------------------------------------------------------------- /dpgen/.gitignore: -------------------------------------------------------------------------------- 1 | _date.py 2 | _version.py 3 | -------------------------------------------------------------------------------- /dpgen/auto_test/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/dpgen/9b5fab47702f2ec8dafa2aebda26f931e229d5e7/dpgen/auto_test/__init__.py -------------------------------------------------------------------------------- /dpgen/auto_test/calculator.py: -------------------------------------------------------------------------------- 1 | from dpgen.auto_test.ABACUS import ABACUS 2 | from dpgen.auto_test.Lammps import Lammps 3 | from dpgen.auto_test.VASP import VASP 4 | 5 | 6 | def make_calculator(inter_parameter, path_to_poscar): 7 | """Make an instance of Task.""" 8 | inter_type = inter_parameter["type"] 9 | if inter_type == "vasp": 10 | return VASP(inter_parameter, path_to_poscar) 11 | elif inter_type == "abacus": 12 | return ABACUS(inter_parameter, path_to_poscar) 13 | elif inter_type in ["deepmd", "meam", "eam_fs", "eam_alloy"]: 14 | return Lammps(inter_parameter, path_to_poscar) 15 | # if inter_type == 'siesta': 16 | # return Siesta(inter_parameter, path_to_poscar) 17 | # pass 18 | else: 19 | raise RuntimeError(f"unsupported interaction {inter_type}") 20 | -------------------------------------------------------------------------------- /dpgen/auto_test/lib/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/dpgen/9b5fab47702f2ec8dafa2aebda26f931e229d5e7/dpgen/auto_test/lib/__init__.py -------------------------------------------------------------------------------- /dpgen/auto_test/mpdb.py: -------------------------------------------------------------------------------- 1 | import os 2 | 3 | from dpgen import dlog 4 | 5 | web = "materials.org" 6 | 7 | 8 | def check_apikey(): 9 | from pymatgen.ext.matproj import MPRester, MPRestError 10 | 11 | try: 12 | apikey = os.environ["MAPI_KEY"] 13 | except KeyError: 14 | print("You have to get a MAPI_KEY from " + web) 15 | print("and execute following command:") 16 | print('echo "export MAPI_KEY=yourkey">> ~/.bashrc') 17 | print("source ~/.bashrc") 18 | os._exit(0) 19 | try: 20 | return MPRester(apikey) 21 | except MPRestError: 22 | dlog.info("MPRester Error, you need to prepare POSCAR manually") 23 | os._exit(0) 24 | 25 | 26 | def get_structure(mp_id): 27 | mpr = check_apikey() 28 | return mpr.get_structure_by_material_id(mp_id) 29 | -------------------------------------------------------------------------------- /dpgen/auto_test/template/elastic/lmp/potential.mod: -------------------------------------------------------------------------------- 1 | # NOTE: This script can be modified for different pair styles 2 | # See in.elastic for more info. 3 | 4 | # ================= Choose potential ======================== 5 | pair_style deepmd graph.000.pb graph.001.pb graph.002.pb graph.003.pb 400 model_devi.out 6 | #pair_style deepmd frozen_model.pb 7 | pair_coeff * * 8 | 9 | # Setup neighbor style 10 | neigh_modify every 1 delay 0 check yes 11 | 12 | # Setup minimization style 13 | min_style cg 14 | min_modify dmax ${dmax} 15 | 16 | # Setup output 17 | thermo 10 18 | thermo_style custom step ke pe press pxx pyy pzz pxy pxz pyz lx ly lz 19 | thermo_modify norm no 20 | -------------------------------------------------------------------------------- /dpgen/auto_test/template/incars/INCAR.relax: -------------------------------------------------------------------------------- 1 | NPAR=1 2 | KPAR=1 3 | 4 | PREC=A 5 | ENCUT=600 6 | # ISYM=0 7 | 8 | ISTART=0 9 | ICHARG=2 10 | 11 | ALGO=fast 12 | LREAL=F 13 | NELMIN=4 14 | 15 | ISIF=2 16 | # ISMEAR=1 17 | # SIGMA=0.25 18 | 19 | EDIFF=1E-6 20 | # EDIFFG= -1E-2 21 | 22 | IBRION=2 23 | NSW=1000 24 | 25 | LWAVE=F 26 | LCHARG=F 27 | PSTRESS=0 28 | 29 | KSPACING=0.16 30 | KGAMMA=F 31 | -------------------------------------------------------------------------------- /dpgen/auto_test/template/incars/INCAR.static: -------------------------------------------------------------------------------- 1 | KPAR=64 2 | 3 | PREC=A 4 | ENCUT=600 5 | # ISYM=0 6 | 7 | ISTART=0 8 | ICHARG=2 9 | 10 | ALGO=fast 11 | LREAL=F 12 | NELMIN=4 13 | 14 | ISIF=2 15 | # ISMEAR=1 16 | # SIGMA=0.25 17 | 18 | EDIFF=1E-6 19 | EDIFFG= -1E-3 20 | 21 | IBRION=-1 22 | NSW=0 23 | 24 | LWAVE=F 25 | LCHARG=F 26 | PSTRESS=0 27 | 28 | KSPACING=0.16 29 | KGAMMA=F 30 | -------------------------------------------------------------------------------- /dpgen/collect/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/dpgen/9b5fab47702f2ec8dafa2aebda26f931e229d5e7/dpgen/collect/__init__.py -------------------------------------------------------------------------------- /dpgen/data/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/dpgen/9b5fab47702f2ec8dafa2aebda26f931e229d5e7/dpgen/data/__init__.py -------------------------------------------------------------------------------- /dpgen/data/jsons/al.diamond.111.json: -------------------------------------------------------------------------------- 1 | { 2 | "cell_type": "diamond", 3 | "latt": 2.5, 4 | "super_cell": [ 5 | 1, 6 | 1, 7 | 1 8 | ], 9 | "elements": [ 10 | "Al" 11 | ], 12 | "potcars": [ 13 | "/home/wanghan/Soft/vasp/potcar.unknown/potpaw_PBE/Al/POTCAR" 14 | ], 15 | "encut": 600, 16 | "kspacing_relax": 0.16, 17 | "kspacing_md": 0.08, 18 | "kgamma": false, 19 | "scale": [ 20 | 0.96, 21 | 0.98, 22 | 1.0, 23 | 1.02, 24 | 1.04, 25 | 1.06 26 | ], 27 | "skip_relax": false, 28 | "pert_numb": 100, 29 | "pert_box": 0.03, 30 | "pert_atom": 0.01, 31 | "md_temp": 100, 32 | "md_nstep": 10, 33 | "deepgen_templ": "../generator/template/", 34 | "coll_ndata": 5000, 35 | "_comment1": "that's all" 36 | } 37 | -------------------------------------------------------------------------------- /dpgen/data/jsons/al.diamond.222.json: -------------------------------------------------------------------------------- 1 | { 2 | "cell_type": "diamond", 3 | "latt": 2.5, 4 | "super_cell": [ 5 | 2, 6 | 2, 7 | 2 8 | ], 9 | "elements": [ 10 | "Al" 11 | ], 12 | "potcars": [ 13 | "/home/wanghan/Soft/vasp/potcar.unknown/potpaw_PBE/Al/POTCAR" 14 | ], 15 | "encut": 600, 16 | "kspacing_relax": 0.16, 17 | "kspacing_md": 0.08, 18 | "kgamma": false, 19 | "scale": [ 20 | 0.96, 21 | 0.98, 22 | 1.0, 23 | 1.02, 24 | 1.04, 25 | 1.06 26 | ], 27 | "skip_relax": false, 28 | "pert_numb": 100, 29 | "pert_box": 0.03, 30 | "pert_atom": 0.01, 31 | "md_temp": 100, 32 | "md_nstep": 10, 33 | "deepgen_templ": "../template/", 34 | "coll_ndata": 5000, 35 | "_comment1": "that's all" 36 | } 37 | -------------------------------------------------------------------------------- /dpgen/data/jsons/al.fcc.111.json: -------------------------------------------------------------------------------- 1 | { 2 | "cell_type": "fcc", 3 | "latt": 4.04, 4 | "super_cell": [ 5 | 1, 6 | 1, 7 | 1 8 | ], 9 | "elements": [ 10 | "Al" 11 | ], 12 | "potcars": [ 13 | "/home/wanghan/Soft/vasp/potcar.unknown/potpaw_PBE/Al/POTCAR" 14 | ], 15 | "encut": 600, 16 | "kspacing_relax": 0.16, 17 | "kspacing_md": 0.06, 18 | "kgamma": false, 19 | "scale": [ 20 | 0.96, 21 | 0.98, 22 | 1.0, 23 | 1.02, 24 | 1.04, 25 | 1.06 26 | ], 27 | "skip_relax": true, 28 | "pert_numb": 100, 29 | "pert_box": 0.03, 30 | "pert_atom": 0.01, 31 | "md_temp": 100, 32 | "md_nstep": 10, 33 | "deepgen_templ": "../template/", 34 | "coll_ndata": 5000, 35 | "_comment1": "that's all" 36 | } 37 | -------------------------------------------------------------------------------- /dpgen/data/jsons/al.fcc.222.json: -------------------------------------------------------------------------------- 1 | { 2 | "cell_type": "fcc", 3 | "latt": 4.04, 4 | "super_cell": [ 5 | 2, 6 | 2, 7 | 2 8 | ], 9 | "elements": [ 10 | "Al" 11 | ], 12 | "potcars": [ 13 | "/home/wanghan/Soft/vasp/potcar.unknown/potpaw_PBE/Al/POTCAR" 14 | ], 15 | "encut": 600, 16 | "kspacing_relax": 0.16, 17 | "kspacing_md": 0.06, 18 | "kgamma": false, 19 | "scale": [ 20 | 0.96, 21 | 0.98, 22 | 1.0, 23 | 1.02, 24 | 1.04, 25 | 1.06 26 | ], 27 | "skip_relax": true, 28 | "pert_numb": 100, 29 | "pert_box": 0.03, 30 | "pert_atom": 0.01, 31 | "md_temp": 100, 32 | "md_nstep": 10, 33 | "deepgen_templ": "../template/", 34 | "coll_ndata": 5000, 35 | "_comment1": "that's all" 36 | } 37 | -------------------------------------------------------------------------------- /dpgen/data/jsons/al.hcp.111.json: -------------------------------------------------------------------------------- 1 | { 2 | "cell_type": "hcp", 3 | "latt": 4.04, 4 | "super_cell": [ 5 | 1, 6 | 1, 7 | 1 8 | ], 9 | "elements": [ 10 | "Al" 11 | ], 12 | "potcars": [ 13 | "/home/wanghan/Soft/vasp/potcar.unknown/potpaw_PBE/Al/POTCAR" 14 | ], 15 | "encut": 600, 16 | "kspacing_relax": 0.16, 17 | "kspacing_md": 0.06, 18 | "kgamma": false, 19 | "scale": [ 20 | 0.96, 21 | 0.98, 22 | 1.0, 23 | 1.02, 24 | 1.04, 25 | 1.06 26 | ], 27 | "skip_relax": false, 28 | "pert_numb": 100, 29 | "pert_box": 0.03, 30 | "pert_atom": 0.01, 31 | "md_temp": 100, 32 | "md_nstep": 10, 33 | "deepgen_templ": "../template/", 34 | "coll_ndata": 5000, 35 | "_comment1": "that's all" 36 | } 37 | -------------------------------------------------------------------------------- /dpgen/data/jsons/al.hcp.222.json: -------------------------------------------------------------------------------- 1 | { 2 | "cell_type": "hcp", 3 | "latt": 4.04, 4 | "super_cell": [ 5 | 2, 6 | 2, 7 | 2 8 | ], 9 | "elements": [ 10 | "Al" 11 | ], 12 | "potcars": [ 13 | "/home/wanghan/Soft/vasp/potcar.unknown/potpaw_PBE/Al/POTCAR" 14 | ], 15 | "encut": 600, 16 | "kspacing_relax": 0.16, 17 | "kspacing_md": 0.06, 18 | "kgamma": false, 19 | "scale": [ 20 | 0.96, 21 | 0.98, 22 | 1.0, 23 | 1.02, 24 | 1.04, 25 | 1.06 26 | ], 27 | "skip_relax": false, 28 | "pert_numb": 100, 29 | "pert_box": 0.03, 30 | "pert_atom": 0.01, 31 | "md_temp": 100, 32 | "md_nstep": 10, 33 | "deepgen_templ": "../template/", 34 | "coll_ndata": 5000, 35 | "_comment1": "that's all" 36 | } 37 | -------------------------------------------------------------------------------- /dpgen/data/jsons/al.hcp.332.json: -------------------------------------------------------------------------------- 1 | { 2 | "cell_type": "hcp", 3 | "latt": 4.04, 4 | "super_cell": [ 5 | 3, 6 | 3, 7 | 2 8 | ], 9 | "elements": [ 10 | "Al" 11 | ], 12 | "potcars": [ 13 | "/home/wanghan/Soft/vasp/potcar.unknown/potpaw_PBE/Al/POTCAR" 14 | ], 15 | "encut": 600, 16 | "kspacing_relax": 0.16, 17 | "kspacing_md": 0.06, 18 | "kgamma": false, 19 | "scale": [ 20 | 0.96, 21 | 0.98, 22 | 1.0, 23 | 1.02, 24 | 1.04, 25 | 1.06 26 | ], 27 | "skip_relax": false, 28 | "pert_numb": 100, 29 | "pert_box": 0.03, 30 | "pert_atom": 0.01, 31 | "md_temp": 100, 32 | "md_nstep": 10, 33 | "deepgen_templ": "../template/", 34 | "coll_ndata": 5000, 35 | "_comment1": "that's all" 36 | } 37 | -------------------------------------------------------------------------------- /dpgen/data/jsons/al.sc.222.json: -------------------------------------------------------------------------------- 1 | { 2 | "cell_type": "sc", 3 | "latt": 2.5, 4 | "super_cell": [ 5 | 2, 6 | 2, 7 | 2 8 | ], 9 | "elements": [ 10 | "Al" 11 | ], 12 | "potcars": [ 13 | "/home/wanghan/Soft/vasp/potcar.unknown/potpaw_PBE/Al/POTCAR" 14 | ], 15 | "encut": 600, 16 | "kspacing_relax": 0.16, 17 | "kspacing_md": 0.08, 18 | "kgamma": false, 19 | "scale": [ 20 | 0.96, 21 | 0.98, 22 | 1.0, 23 | 1.02, 24 | 1.04, 25 | 1.06 26 | ], 27 | "skip_relax": false, 28 | "pert_numb": 100, 29 | "pert_box": 0.03, 30 | "pert_atom": 0.01, 31 | "md_temp": 100, 32 | "md_nstep": 10, 33 | "deepgen_templ": "../template/", 34 | "coll_ndata": 5000, 35 | "_comment1": "that's all" 36 | } 37 | -------------------------------------------------------------------------------- /dpgen/data/jsons/mg.diamond.111.json: -------------------------------------------------------------------------------- 1 | { 2 | "cell_type": "diamond", 3 | "latt": 3.3, 4 | "super_cell": [ 5 | 1, 6 | 1, 7 | 1 8 | ], 9 | "elements": [ 10 | "Mg" 11 | ], 12 | "potcars": [ 13 | "/home/wanghan/Soft/vasp/potcar.unknown/potpaw_PBE/Mg/POTCAR" 14 | ], 15 | "encut": 600, 16 | "kspacing_relax": 0.16, 17 | "kspacing_md": 0.08, 18 | "kgamma": false, 19 | "scale": [ 20 | 0.96, 21 | 0.98, 22 | 1.0, 23 | 1.02, 24 | 1.04, 25 | 1.06 26 | ], 27 | "skip_relax": false, 28 | "pert_numb": 100, 29 | "pert_box": 0.03, 30 | "pert_atom": 0.01, 31 | "md_temp": 100, 32 | "md_nstep": 10, 33 | "deepgen_templ": "../generator/template/", 34 | "coll_ndata": 5000, 35 | "_comment1": "that's all" 36 | } 37 | -------------------------------------------------------------------------------- /dpgen/data/jsons/mg.diamond.222.json: -------------------------------------------------------------------------------- 1 | { 2 | "cell_type": "diamond", 3 | "latt": 3.3, 4 | "super_cell": [ 5 | 2, 6 | 2, 7 | 2 8 | ], 9 | "elements": [ 10 | "Mg" 11 | ], 12 | "potcars": [ 13 | "/home/wanghan/Soft/vasp/potcar.unknown/potpaw_PBE/Mg/POTCAR" 14 | ], 15 | "encut": 600, 16 | "kspacing_relax": 0.16, 17 | "kspacing_md": 0.08, 18 | "kgamma": false, 19 | "scale": [ 20 | 0.96, 21 | 0.98, 22 | 1.0, 23 | 1.02, 24 | 1.04, 25 | 1.06 26 | ], 27 | "skip_relax": false, 28 | "pert_numb": 100, 29 | "pert_box": 0.03, 30 | "pert_atom": 0.01, 31 | "md_temp": 100, 32 | "md_nstep": 10, 33 | "deepgen_templ": "../template/", 34 | "coll_ndata": 5000, 35 | "_comment1": "that's all" 36 | } 37 | -------------------------------------------------------------------------------- /dpgen/data/jsons/mg.fcc.111.json: -------------------------------------------------------------------------------- 1 | { 2 | "cell_type": "fcc", 3 | "latt": 4.48, 4 | "super_cell": [ 5 | 1, 6 | 1, 7 | 1 8 | ], 9 | "elements": [ 10 | "Mg" 11 | ], 12 | "potcars": [ 13 | "/home/wanghan/Soft/vasp/potcar.unknown/potpaw_PBE/Mg/POTCAR" 14 | ], 15 | "encut": 600, 16 | "kspacing_relax": 0.16, 17 | "kspacing_md": 0.06, 18 | "kgamma": false, 19 | "scale": [ 20 | 0.96, 21 | 0.98, 22 | 1.0, 23 | 1.02, 24 | 1.04, 25 | 1.06 26 | ], 27 | "skip_relax": true, 28 | "pert_numb": 100, 29 | "pert_box": 0.03, 30 | "pert_atom": 0.01, 31 | "md_temp": 100, 32 | "md_nstep": 10, 33 | "deepgen_templ": "../template/", 34 | "coll_ndata": 5000, 35 | "_comment1": "that's all" 36 | } 37 | -------------------------------------------------------------------------------- /dpgen/data/jsons/mg.fcc.222.json: -------------------------------------------------------------------------------- 1 | { 2 | "cell_type": "fcc", 3 | "latt": 4.48, 4 | "super_cell": [ 5 | 2, 6 | 2, 7 | 2 8 | ], 9 | "elements": [ 10 | "Mg" 11 | ], 12 | "potcars": [ 13 | "/home/wanghan/Soft/vasp/potcar.unknown/potpaw_PBE/Mg/POTCAR" 14 | ], 15 | "encut": 600, 16 | "kspacing_relax": 0.16, 17 | "kspacing_md": 0.06, 18 | "kgamma": false, 19 | "scale": [ 20 | 0.96, 21 | 0.98, 22 | 1.0, 23 | 1.02, 24 | 1.04, 25 | 1.06 26 | ], 27 | "skip_relax": true, 28 | "pert_numb": 100, 29 | "pert_box": 0.03, 30 | "pert_atom": 0.01, 31 | "md_temp": 100, 32 | "md_nstep": 10, 33 | "deepgen_templ": "../template/", 34 | "coll_ndata": 5000, 35 | "_comment1": "that's all" 36 | } 37 | -------------------------------------------------------------------------------- /dpgen/data/jsons/mg.hcp.111.json: -------------------------------------------------------------------------------- 1 | { 2 | "cell_type": "hcp", 3 | "latt": 4.48, 4 | "super_cell": [ 5 | 1, 6 | 1, 7 | 1 8 | ], 9 | "elements": [ 10 | "Mg" 11 | ], 12 | "potcars": [ 13 | "/home/wanghan/Soft/vasp/potcar.unknown/potpaw_PBE/Mg/POTCAR" 14 | ], 15 | "encut": 600, 16 | "kspacing_relax": 0.16, 17 | "kspacing_md": 0.06, 18 | "kgamma": false, 19 | "scale": [ 20 | 0.96, 21 | 0.98, 22 | 1.0, 23 | 1.02, 24 | 1.04, 25 | 1.06 26 | ], 27 | "skip_relax": false, 28 | "pert_numb": 100, 29 | "pert_box": 0.03, 30 | "pert_atom": 0.01, 31 | "md_temp": 100, 32 | "md_nstep": 10, 33 | "deepgen_templ": "../template/", 34 | "coll_ndata": 5000, 35 | "_comment1": "that's all" 36 | } 37 | -------------------------------------------------------------------------------- /dpgen/data/jsons/mg.hcp.222.json: -------------------------------------------------------------------------------- 1 | { 2 | "cell_type": "hcp", 3 | "latt": 4.48, 4 | "super_cell": [ 5 | 2, 6 | 2, 7 | 2 8 | ], 9 | "elements": [ 10 | "Mg" 11 | ], 12 | "potcars": [ 13 | "/home/wanghan/Soft/vasp/potcar.unknown/potpaw_PBE/Mg/POTCAR" 14 | ], 15 | "encut": 600, 16 | "kspacing_relax": 0.16, 17 | "kspacing_md": 0.06, 18 | "kgamma": false, 19 | "scale": [ 20 | 0.96, 21 | 0.98, 22 | 1.0, 23 | 1.02, 24 | 1.04, 25 | 1.06 26 | ], 27 | "skip_relax": false, 28 | "pert_numb": 100, 29 | "pert_box": 0.03, 30 | "pert_atom": 0.01, 31 | "md_temp": 100, 32 | "md_nstep": 10, 33 | "_comment1": "that's all" 34 | } 35 | -------------------------------------------------------------------------------- /dpgen/data/jsons/mg.hcp.332.json: -------------------------------------------------------------------------------- 1 | { 2 | "cell_type": "hcp", 3 | "latt": 4.48, 4 | "super_cell": [ 5 | 3, 6 | 3, 7 | 2 8 | ], 9 | "elements": [ 10 | "Mg" 11 | ], 12 | "potcars": [ 13 | "/home/wanghan/Soft/vasp/potcar.unknown/potpaw_PBE/Mg/POTCAR" 14 | ], 15 | "encut": 600, 16 | "kspacing_relax": 0.16, 17 | "kspacing_md": 0.06, 18 | "kgamma": false, 19 | "scale": [ 20 | 0.96, 21 | 0.98, 22 | 1.0, 23 | 1.02, 24 | 1.04, 25 | 1.06 26 | ], 27 | "skip_relax": false, 28 | "pert_numb": 100, 29 | "pert_box": 0.03, 30 | "pert_atom": 0.01, 31 | "md_temp": 100, 32 | "md_nstep": 10, 33 | "_comment1": "that's all" 34 | } 35 | -------------------------------------------------------------------------------- /dpgen/data/jsons/mg.sc.222.json: -------------------------------------------------------------------------------- 1 | { 2 | "cell_type": "sc", 3 | "latt": 2.7, 4 | "super_cell": [ 5 | 2, 6 | 2, 7 | 2 8 | ], 9 | "elements": [ 10 | "Mg" 11 | ], 12 | "potcars": [ 13 | "/home/wanghan/Soft/vasp/potcar.unknown/potpaw_PBE/Mg/POTCAR" 14 | ], 15 | "encut": 600, 16 | "kspacing_relax": 0.16, 17 | "kspacing_md": 0.08, 18 | "kgamma": false, 19 | "scale": [ 20 | 0.96, 21 | 0.98, 22 | 1.0, 23 | 1.02, 24 | 1.04, 25 | 1.06 26 | ], 27 | "skip_relax": false, 28 | "pert_numb": 100, 29 | "pert_box": 0.03, 30 | "pert_atom": 0.01, 31 | "md_temp": 100, 32 | "md_nstep": 10, 33 | "deepgen_templ": "../generator/template/", 34 | "coll_ndata": 5000, 35 | "_comment1": "that's all" 36 | } 37 | -------------------------------------------------------------------------------- /dpgen/data/jsons/param.json: -------------------------------------------------------------------------------- 1 | { 2 | "cell_type": "hcp", 3 | "latt": 4.03, 4 | "super_cell": [ 5 | 2, 6 | 1, 7 | 1 8 | ], 9 | "elements": [ 10 | "Al", 11 | "Mg" 12 | ], 13 | "potcars": [ 14 | "/gpfs/share/home/1600017784/start/data/POTCAR/Al/POTCAR", 15 | "/gpfs/share/home/1600017784/start/data/POTCAR/Mg/POTCAR" 16 | ], 17 | "encut": 600, 18 | "kspacing": 0.06, 19 | "kgamma": false, 20 | "scale": [ 21 | 0.96, 22 | 0.98, 23 | 1.0, 24 | 1.02, 25 | 1.04, 26 | 1.06 27 | ], 28 | "skip_relax": true, 29 | "relax_incar": "INCAR", 30 | "pert_numb": 100, 31 | "pert_box": 0.03, 32 | "pert_atom": 0.01, 33 | "md_temp": 100, 34 | "md_nstep": 20, 35 | "_comment1": "that's all", 36 | "stages": [ 37 | 1, 38 | 2 39 | ] 40 | } 41 | -------------------------------------------------------------------------------- /dpgen/data/jsons/si.diamond.111.json: -------------------------------------------------------------------------------- 1 | { 2 | "cell_type": "diamond", 3 | "latt": 2.5, 4 | "super_cell": [ 5 | 1, 6 | 1, 7 | 1 8 | ], 9 | "elements": [ 10 | "Si" 11 | ], 12 | "potcars": [ 13 | "/home/wanghan/Soft/vasp/potcar.unknown/potpaw_PBE/Si/POTCAR" 14 | ], 15 | "encut": 600, 16 | "kspacing_relax": 0.16, 17 | "kspacing_md": 0.08, 18 | "kgamma": false, 19 | "scale": [ 20 | 0.96, 21 | 0.98, 22 | 1.0, 23 | 1.02, 24 | 1.04, 25 | 1.06 26 | ], 27 | "skip_relax": false, 28 | "pert_numb": 100, 29 | "pert_box": 0.03, 30 | "pert_atom": 0.01, 31 | "md_temp": 100, 32 | "md_nstep": 10, 33 | "deepgen_templ": "../generator/template/", 34 | "coll_ndata": 5000, 35 | "_comment1": "that's all" 36 | } 37 | -------------------------------------------------------------------------------- /dpgen/data/jsons/si.diamond.222.json: -------------------------------------------------------------------------------- 1 | { 2 | "cell_type": "diamond", 3 | "latt": 2.5, 4 | "super_cell": [ 5 | 2, 6 | 2, 7 | 2 8 | ], 9 | "elements": [ 10 | "Si" 11 | ], 12 | "potcars": [ 13 | "/home/wanghan/Soft/vasp/potcar.unknown/potpaw_PBE/Si/POTCAR" 14 | ], 15 | "encut": 600, 16 | "kspacing_relax": 0.16, 17 | "kspacing_md": 0.08, 18 | "kgamma": false, 19 | "scale": [ 20 | 0.96, 21 | 0.98, 22 | 1.0, 23 | 1.02, 24 | 1.04, 25 | 1.06 26 | ], 27 | "skip_relax": false, 28 | "pert_numb": 100, 29 | "pert_box": 0.03, 30 | "pert_atom": 0.01, 31 | "md_temp": 100, 32 | "md_nstep": 10, 33 | "deepgen_templ": "../generator/template/", 34 | "coll_ndata": 5000, 35 | "_comment1": "that's all" 36 | } 37 | -------------------------------------------------------------------------------- /dpgen/data/jsons/si.fcc.111.json: -------------------------------------------------------------------------------- 1 | { 2 | "cell_type": "fcc", 3 | "latt": 4.04, 4 | "super_cell": [ 5 | 1, 6 | 1, 7 | 1 8 | ], 9 | "elements": [ 10 | "Si" 11 | ], 12 | "potcars": [ 13 | "/home/wanghan/Soft/vasp/potcar.unknown/potpaw_PBE/Si/POTCAR" 14 | ], 15 | "encut": 600, 16 | "kspacing_relax": 0.16, 17 | "kspacing_md": 0.08, 18 | "kgamma": false, 19 | "scale": [ 20 | 0.96, 21 | 0.98, 22 | 1.0, 23 | 1.02, 24 | 1.04, 25 | 1.06 26 | ], 27 | "skip_relax": false, 28 | "pert_numb": 100, 29 | "pert_box": 0.03, 30 | "pert_atom": 0.01, 31 | "md_temp": 100, 32 | "md_nstep": 10, 33 | "deepgen_templ": "../generator/template/", 34 | "coll_ndata": 5000, 35 | "_comment1": "that's all" 36 | } 37 | -------------------------------------------------------------------------------- /dpgen/data/jsons/si.fcc.222.json: -------------------------------------------------------------------------------- 1 | { 2 | "cell_type": "fcc", 3 | "latt": 4.04, 4 | "super_cell": [ 5 | 2, 6 | 2, 7 | 2 8 | ], 9 | "elements": [ 10 | "Si" 11 | ], 12 | "potcars": [ 13 | "/home/wanghan/Soft/vasp/potcar.unknown/potpaw_PBE/Si/POTCAR" 14 | ], 15 | "encut": 600, 16 | "kspacing_relax": 0.16, 17 | "kspacing_md": 0.08, 18 | "kgamma": false, 19 | "scale": [ 20 | 0.96, 21 | 0.98, 22 | 1.0, 23 | 1.02, 24 | 1.04, 25 | 1.06 26 | ], 27 | "skip_relax": false, 28 | "pert_numb": 100, 29 | "pert_box": 0.03, 30 | "pert_atom": 0.01, 31 | "md_temp": 100, 32 | "md_nstep": 10, 33 | "deepgen_templ": "../generator/template/", 34 | "coll_ndata": 5000, 35 | "_comment1": "that's all" 36 | } 37 | -------------------------------------------------------------------------------- /dpgen/data/jsons/si.hcp.111.json: -------------------------------------------------------------------------------- 1 | { 2 | "cell_type": "hcp", 3 | "latt": 4.04, 4 | "super_cell": [ 5 | 1, 6 | 1, 7 | 1 8 | ], 9 | "elements": [ 10 | "Si" 11 | ], 12 | "potcars": [ 13 | "/home/wanghan/Soft/vasp/potcar.unknown/potpaw_PBE/Si/POTCAR" 14 | ], 15 | "encut": 600, 16 | "kspacing_relax": 0.16, 17 | "kspacing_md": 0.08, 18 | "kgamma": false, 19 | "scale": [ 20 | 0.96, 21 | 0.98, 22 | 1.0, 23 | 1.02, 24 | 1.04, 25 | 1.06 26 | ], 27 | "skip_relax": false, 28 | "pert_numb": 100, 29 | "pert_box": 0.03, 30 | "pert_atom": 0.01, 31 | "md_temp": 100, 32 | "md_nstep": 10, 33 | "deepgen_templ": "../generator/template/", 34 | "coll_ndata": 5000, 35 | "_comment1": "that's all" 36 | } 37 | -------------------------------------------------------------------------------- /dpgen/data/jsons/si.hcp.222.json: -------------------------------------------------------------------------------- 1 | { 2 | "cell_type": "hcp", 3 | "latt": 4.04, 4 | "super_cell": [ 5 | 2, 6 | 2, 7 | 2 8 | ], 9 | "elements": [ 10 | "Si" 11 | ], 12 | "potcars": [ 13 | "/home/wanghan/Soft/vasp/potcar.unknown/potpaw_PBE/Si/POTCAR" 14 | ], 15 | "encut": 600, 16 | "kspacing_relax": 0.16, 17 | "kspacing_md": 0.08, 18 | "kgamma": false, 19 | "scale": [ 20 | 0.96, 21 | 0.98, 22 | 1.0, 23 | 1.02, 24 | 1.04, 25 | 1.06 26 | ], 27 | "skip_relax": false, 28 | "pert_numb": 100, 29 | "pert_box": 0.03, 30 | "pert_atom": 0.01, 31 | "md_temp": 100, 32 | "md_nstep": 10, 33 | "deepgen_templ": "../generator/template/", 34 | "coll_ndata": 5000, 35 | "_comment1": "that's all" 36 | } 37 | -------------------------------------------------------------------------------- /dpgen/data/jsons/si.sc.222.json: -------------------------------------------------------------------------------- 1 | { 2 | "cell_type": "sc", 3 | "latt": 2.5, 4 | "super_cell": [ 5 | 2, 6 | 2, 7 | 2 8 | ], 9 | "elements": [ 10 | "Si" 11 | ], 12 | "potcars": [ 13 | "/home/wanghan/Soft/vasp/potcar.unknown/potpaw_PBE/Si/POTCAR" 14 | ], 15 | "encut": 600, 16 | "kspacing_relax": 0.16, 17 | "kspacing_md": 0.08, 18 | "kgamma": false, 19 | "scale": [ 20 | 0.96, 21 | 0.98, 22 | 1.0, 23 | 1.02, 24 | 1.04, 25 | 1.06 26 | ], 27 | "skip_relax": false, 28 | "pert_numb": 100, 29 | "pert_box": 0.03, 30 | "pert_atom": 0.01, 31 | "md_temp": 100, 32 | "md_nstep": 10, 33 | "deepgen_templ": "../generator/template/", 34 | "coll_ndata": 5000, 35 | "_comment1": "that's all" 36 | } 37 | -------------------------------------------------------------------------------- /dpgen/data/jsons/w.bcc.111.json: -------------------------------------------------------------------------------- 1 | { 2 | "cell_type": "bcc", 3 | "latt": 3.2, 4 | "super_cell": [ 5 | 1, 6 | 1, 7 | 1 8 | ], 9 | "elements": [ 10 | "W" 11 | ], 12 | "potcars": [ 13 | "/home/wanghan/Soft/vasp/potcar.unknown/potpaw_PBE/W/POTCAR" 14 | ], 15 | "encut": 600, 16 | "kspacing_relax": 0.16, 17 | "kspacing_md": 0.08, 18 | "kgamma": false, 19 | "ismear": 1, 20 | "sigma": 0.2, 21 | "scale": [ 22 | 0.96, 23 | 0.98, 24 | 1.0, 25 | 1.02, 26 | 1.04, 27 | 1.06 28 | ], 29 | "skip_relax": false, 30 | "pert_numb": 30, 31 | "pert_box": 0.005, 32 | "pert_atom": 0.01, 33 | "md_temp": 100, 34 | "md_nstep": 10, 35 | "deepgen_templ": "../generator/template/", 36 | "coll_ndata": 5000, 37 | "_comment1": "that's all" 38 | } 39 | -------------------------------------------------------------------------------- /dpgen/data/jsons/w.bcc.222.json: -------------------------------------------------------------------------------- 1 | { 2 | "cell_type": "bcc", 3 | "latt": 3.173, 4 | "super_cell": [ 5 | 2, 6 | 2, 7 | 2 8 | ], 9 | "elements": [ 10 | "W" 11 | ], 12 | "potcars": [ 13 | "/home/wanghan/Soft/vasp/potcar.unknown/potpaw_PBE/W/POTCAR" 14 | ], 15 | "encut": 600, 16 | "kspacing_relax": 0.16, 17 | "kspacing_md": 0.08, 18 | "kgamma": false, 19 | "ismear": 1, 20 | "sigma": 0.2, 21 | "scale": [ 22 | 0.96, 23 | 0.98, 24 | 1.0, 25 | 1.02, 26 | 1.04, 27 | 1.06 28 | ], 29 | "skip_relax": true, 30 | "pert_numb": 100, 31 | "pert_box": 0.005, 32 | "pert_atom": 0.01, 33 | "md_temp": 100, 34 | "md_nstep": 10, 35 | "deepgen_templ": "../generator/template/", 36 | "coll_ndata": 5000, 37 | "_comment1": "that's all" 38 | } 39 | -------------------------------------------------------------------------------- /dpgen/data/jsons/w.diamond.111.json: -------------------------------------------------------------------------------- 1 | { 2 | "cell_type": "diamond", 3 | "latt": 2.5, 4 | "super_cell": [ 5 | 1, 6 | 1, 7 | 1 8 | ], 9 | "elements": [ 10 | "W" 11 | ], 12 | "potcars": [ 13 | "/home/wanghan/Soft/vasp/potcar.unknown/potpaw_PBE/W/POTCAR" 14 | ], 15 | "encut": 600, 16 | "kspacing_relax": 0.16, 17 | "kspacing_md": 0.08, 18 | "kgamma": false, 19 | "ismear": 1, 20 | "sigma": 0.2, 21 | "scale": [ 22 | 0.96, 23 | 0.98, 24 | 1.0, 25 | 1.02, 26 | 1.04, 27 | 1.06 28 | ], 29 | "skip_relax": false, 30 | "pert_numb": 30, 31 | "pert_box": 0.005, 32 | "pert_atom": 0.01, 33 | "md_temp": 100, 34 | "md_nstep": 10, 35 | "deepgen_templ": "../generator/template/", 36 | "coll_ndata": 5000, 37 | "_comment1": "that's all" 38 | } 39 | -------------------------------------------------------------------------------- /dpgen/data/jsons/w.fcc.111.json: -------------------------------------------------------------------------------- 1 | { 2 | "cell_type": "fcc", 3 | "latt": 4.04, 4 | "super_cell": [ 5 | 1, 6 | 1, 7 | 1 8 | ], 9 | "elements": [ 10 | "W" 11 | ], 12 | "potcars": [ 13 | "/home/wanghan/Soft/vasp/potcar.unknown/potpaw_PBE/W/POTCAR" 14 | ], 15 | "encut": 600, 16 | "kspacing_relax": 0.16, 17 | "kspacing_md": 0.08, 18 | "kgamma": false, 19 | "ismear": 1, 20 | "sigma": 0.2, 21 | "scale": [ 22 | 0.96, 23 | 0.98, 24 | 1.0, 25 | 1.02, 26 | 1.04, 27 | 1.06 28 | ], 29 | "skip_relax": false, 30 | "pert_numb": 30, 31 | "pert_box": 0.005, 32 | "pert_atom": 0.01, 33 | "md_temp": 100, 34 | "md_nstep": 10, 35 | "deepgen_templ": "../generator/template/", 36 | "coll_ndata": 5000, 37 | "_comment1": "that's all" 38 | } 39 | -------------------------------------------------------------------------------- /dpgen/data/jsons/w.hcp.111.json: -------------------------------------------------------------------------------- 1 | { 2 | "cell_type": "hcp", 3 | "latt": 4.04, 4 | "super_cell": [ 5 | 1, 6 | 1, 7 | 1 8 | ], 9 | "elements": [ 10 | "W" 11 | ], 12 | "potcars": [ 13 | "/home/wanghan/Soft/vasp/potcar.unknown/potpaw_PBE/W/POTCAR" 14 | ], 15 | "encut": 600, 16 | "kspacing_relax": 0.16, 17 | "kspacing_md": 0.08, 18 | "kgamma": false, 19 | "ismear": 1, 20 | "sigma": 0.2, 21 | "scale": [ 22 | 0.96, 23 | 0.98, 24 | 1.0, 25 | 1.02, 26 | 1.04, 27 | 1.06 28 | ], 29 | "skip_relax": false, 30 | "pert_numb": 30, 31 | "pert_box": 0.005, 32 | "pert_atom": 0.01, 33 | "md_temp": 100, 34 | "md_nstep": 10, 35 | "deepgen_templ": "../generator/template/", 36 | "coll_ndata": 5000, 37 | "_comment1": "that's all" 38 | } 39 | -------------------------------------------------------------------------------- /dpgen/data/tools/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/dpgen/9b5fab47702f2ec8dafa2aebda26f931e229d5e7/dpgen/data/tools/__init__.py -------------------------------------------------------------------------------- /dpgen/data/tools/bcc.py: -------------------------------------------------------------------------------- 1 | import numpy as np 2 | 3 | 4 | def numb_atoms(): 5 | return 2 6 | 7 | 8 | def gen_box(): 9 | return np.eye(3) 10 | 11 | 12 | def poscar_unit(latt): 13 | box = gen_box() 14 | ret = "" 15 | ret += f"BCC : a = {latt:f} \n" 16 | ret += f"{latt:.16f}\n" 17 | ret += f"{box[0][0]:.16f} {box[0][1]:.16f} {box[0][2]:.16f}\n" 18 | ret += f"{box[1][0]:.16f} {box[1][1]:.16f} {box[1][2]:.16f}\n" 19 | ret += f"{box[2][0]:.16f} {box[2][1]:.16f} {box[2][2]:.16f}\n" 20 | ret += "X\n" 21 | ret += "%d\n" % numb_atoms() # noqa: UP031 22 | ret += "Direct\n" 23 | ret += f"{0.0:.16f} {0.0:.16f} {0.0:.16f}\n" 24 | ret += f"{0.5:.16f} {0.5:.16f} {0.5:.16f}\n" 25 | return ret 26 | -------------------------------------------------------------------------------- /dpgen/data/tools/clean.sh: -------------------------------------------------------------------------------- 1 | #!/bin/bash 2 | 3 | if test $# -ne 1; then 4 | echo usage 5 | echo $0 nframe 6 | exit 1 7 | fi 8 | nframes=$1 9 | 10 | for ii in [0-9]*[0-9]; 11 | do 12 | ll=`grep -i 'total-force' $ii/OUTCAR | wc -l`; 13 | echo $ii $ll; 14 | if test $ll -ne $nframes ; then 15 | mv $ii bk.$ii 16 | fi 17 | done 18 | -------------------------------------------------------------------------------- /dpgen/data/tools/fcc.py: -------------------------------------------------------------------------------- 1 | import numpy as np 2 | 3 | 4 | def numb_atoms(): 5 | return 4 6 | 7 | 8 | def gen_box(): 9 | return np.eye(3) 10 | 11 | 12 | def poscar_unit(latt): 13 | box = gen_box() 14 | ret = "" 15 | ret += f"FCC : a = {latt:f} \n" 16 | ret += f"{latt:.16f}\n" 17 | ret += f"{box[0][0]:.16f} {box[0][1]:.16f} {box[0][2]:.16f}\n" 18 | ret += f"{box[1][0]:.16f} {box[1][1]:.16f} {box[1][2]:.16f}\n" 19 | ret += f"{box[2][0]:.16f} {box[2][1]:.16f} {box[2][2]:.16f}\n" 20 | ret += "X\n" 21 | ret += "%d\n" % numb_atoms() # noqa: UP031 22 | ret += "Direct\n" 23 | ret += f"{0.0:.16f} {0.0:.16f} {0.0:.16f}\n" 24 | ret += f"{0.5:.16f} {0.5:.16f} {0.0:.16f}\n" 25 | ret += f"{0.5:.16f} {0.0:.16f} {0.5:.16f}\n" 26 | ret += f"{0.0:.16f} {0.5:.16f} {0.5:.16f}\n" 27 | return ret 28 | -------------------------------------------------------------------------------- /dpgen/data/tools/hcp.py: -------------------------------------------------------------------------------- 1 | import numpy as np 2 | 3 | 4 | def numb_atoms(): 5 | return 2 6 | 7 | 8 | def gen_box(): 9 | box = np.array( 10 | [[1, 0, 0], [0.5, 0.5 * np.sqrt(3), 0], [0, 0, 2.0 * np.sqrt(2.0 / 3.0)]] 11 | ) 12 | return box 13 | 14 | 15 | def poscar_unit(latt): 16 | box = gen_box() 17 | ret = "" 18 | ret += f"HCP : a = {latt:f} / sqrt(2)\n" 19 | ret += "%.16f\n" % (latt / np.sqrt(2)) 20 | ret += f"{box[0][0]:.16f} {box[0][1]:.16f} {box[0][2]:.16f}\n" 21 | ret += f"{box[1][0]:.16f} {box[1][1]:.16f} {box[1][2]:.16f}\n" 22 | ret += f"{box[2][0]:.16f} {box[2][1]:.16f} {box[2][2]:.16f}\n" 23 | ret += "X\n" 24 | ret += "%d\n" % numb_atoms() # noqa: UP031 25 | ret += "Direct\n" 26 | ret += f"{0:.16f} {0:.16f} {0:.16f}\n" 27 | ret += f"{1.0 / 3:.16f} {1.0 / 3:.16f} {1.0 / 2:.16f}\n" 28 | return ret 29 | -------------------------------------------------------------------------------- /dpgen/data/tools/sc.py: -------------------------------------------------------------------------------- 1 | import numpy as np 2 | 3 | 4 | def numb_atoms(): 5 | return 1 6 | 7 | 8 | def gen_box(): 9 | return np.eye(3) 10 | 11 | 12 | def poscar_unit(latt): 13 | box = gen_box() 14 | ret = "" 15 | ret += f"SC : a = {latt:f} \n" 16 | ret += f"{latt:.16f}\n" 17 | ret += f"{box[0][0]:.16f} {box[0][1]:.16f} {box[0][2]:.16f}\n" 18 | ret += f"{box[1][0]:.16f} {box[1][1]:.16f} {box[1][2]:.16f}\n" 19 | ret += f"{box[2][0]:.16f} {box[2][1]:.16f} {box[2][2]:.16f}\n" 20 | ret += "X\n" 21 | ret += "%d\n" % numb_atoms() # noqa: UP031 22 | ret += "Direct\n" 23 | ret += f"{0.0:.16f} {0.0:.16f} {0.0:.16f}\n" 24 | return ret 25 | -------------------------------------------------------------------------------- /dpgen/data/tools/test.sh: -------------------------------------------------------------------------------- 1 | #!/bin/bash 2 | 3 | for ii in *; do ll=`grep -i 'total-force' $ii/OUTCAR | wc -l`; echo $ii $ll; done 4 | -------------------------------------------------------------------------------- /dpgen/database/__init__.py: -------------------------------------------------------------------------------- 1 | from .entry import Entry 2 | from .vasp import DPPotcar, VaspInput 3 | 4 | __all__ = ["Entry", "DPPotcar", "VaspInput"] 5 | -------------------------------------------------------------------------------- /dpgen/dispatcher/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/dpgen/9b5fab47702f2ec8dafa2aebda26f931e229d5e7/dpgen/dispatcher/__init__.py -------------------------------------------------------------------------------- /dpgen/generator/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/dpgen/9b5fab47702f2ec8dafa2aebda26f931e229d5e7/dpgen/generator/__init__.py -------------------------------------------------------------------------------- /dpgen/generator/lib/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/dpgen/9b5fab47702f2ec8dafa2aebda26f931e229d5e7/dpgen/generator/lib/__init__.py -------------------------------------------------------------------------------- /dpgen/gui.py: -------------------------------------------------------------------------------- 1 | # SPDX-License-Identifier: LGPL-3.0-or-later 2 | """DP-GUI entrypoint.""" 3 | 4 | import argparse 5 | 6 | 7 | def start_dpgui(args: argparse.Namespace): 8 | """Host DP-GUI server. 9 | 10 | Parameters 11 | ---------- 12 | args : argparse.Namespace 13 | Arguments from argparse. 14 | 15 | Raises 16 | ------ 17 | ModuleNotFoundError 18 | The dpgui package is not installed 19 | """ 20 | try: 21 | from dpgui import ( 22 | start_dpgui, 23 | ) 24 | except ModuleNotFoundError as e: 25 | raise ModuleNotFoundError( 26 | "To use DP-GUI, please install the dpgui package:\npip install dpgui" 27 | ) from e 28 | start_dpgui(port=args.port, bind_all=args.bind_all) 29 | -------------------------------------------------------------------------------- /dpgen/remote/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/dpgen/9b5fab47702f2ec8dafa2aebda26f931e229d5e7/dpgen/remote/__init__.py -------------------------------------------------------------------------------- /dpgen/simplify/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/dpgen/9b5fab47702f2ec8dafa2aebda26f931e229d5e7/dpgen/simplify/__init__.py -------------------------------------------------------------------------------- /dpgen/tools/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/dpgen/9b5fab47702f2ec8dafa2aebda26f931e229d5e7/dpgen/tools/__init__.py -------------------------------------------------------------------------------- /dpgen/tools/run_report.py: -------------------------------------------------------------------------------- 1 | #!/usr/bin/env python3 2 | 3 | 4 | from dpgen.tools.stat_iter import stat_iter 5 | from dpgen.tools.stat_sys import stat_sys 6 | from dpgen.tools.stat_time import stat_time 7 | 8 | 9 | def run_report(args): 10 | report_count = 0 11 | if args.stat_sys: 12 | stat_sys(args.JOB_DIR, args.param, args.verbose) 13 | report_count += 1 14 | # other stats added in the following 15 | if args.stat_iter: 16 | stat_iter(args.JOB_DIR, args.param, args.verbose) 17 | report_count += 1 18 | if args.stat_time: 19 | stat_time(args.JOB_DIR, args.param, args.verbose) 20 | report_count += 1 21 | if report_count == 0: 22 | print("nothing to report, rerun with -h for help") 23 | 24 | return report_count 25 | -------------------------------------------------------------------------------- /examples/CH4-lebesgue/CH4.POSCAR: -------------------------------------------------------------------------------- 1 | ../init/CH4.POSCAR 2 | -------------------------------------------------------------------------------- /examples/CH4-lebesgue/INCAR_methane: -------------------------------------------------------------------------------- 1 | ../run/dp1.x-lammps-vasp/CH4/INCAR_methane 2 | -------------------------------------------------------------------------------- /examples/CH4-lebesgue/INCAR_methane.md: -------------------------------------------------------------------------------- 1 | ../init/INCAR_methane.md 2 | -------------------------------------------------------------------------------- /examples/CH4-lebesgue/INCAR_methane.rlx: -------------------------------------------------------------------------------- 1 | ../init/INCAR_methane.rlx 2 | -------------------------------------------------------------------------------- /examples/CH4-lebesgue/README.md: -------------------------------------------------------------------------------- 1 | ../machine/DeePMD-kit-2.x/lebesgue_v2_machine_README.md 2 | -------------------------------------------------------------------------------- /examples/CH4-lebesgue/init.json: -------------------------------------------------------------------------------- 1 | ../init/ch4.json 2 | -------------------------------------------------------------------------------- /examples/CH4-lebesgue/lebesgue_v2_machine.json: -------------------------------------------------------------------------------- 1 | ../machine/DeePMD-kit-2.x/lebesgue_v2_machine.json 2 | -------------------------------------------------------------------------------- /examples/CH4-lebesgue/param_CH4_deepmd-kit-2.0.1.json: -------------------------------------------------------------------------------- 1 | ../run/dp2.x-lammps-vasp/param_CH4_deepmd-kit-2.0.1.json 2 | -------------------------------------------------------------------------------- /examples/CH4-refact-dpdispatcher/CH4.POSCAR: -------------------------------------------------------------------------------- 1 | ../init/CH4.POSCAR -------------------------------------------------------------------------------- /examples/CH4-refact-dpdispatcher/CH4_init_bulk.json: -------------------------------------------------------------------------------- 1 | ../init/ch4.json -------------------------------------------------------------------------------- /examples/CH4-refact-dpdispatcher/INCAR_methane: -------------------------------------------------------------------------------- 1 | ../run/dp2.x-lammps-vasp/CH4/INCAR_methane -------------------------------------------------------------------------------- /examples/CH4-refact-dpdispatcher/INCAR_methane.md: -------------------------------------------------------------------------------- 1 | ../init/INCAR_methane.md -------------------------------------------------------------------------------- /examples/CH4-refact-dpdispatcher/INCAR_methane.rlx: -------------------------------------------------------------------------------- 1 | ../init/INCAR_methane.rlx -------------------------------------------------------------------------------- /examples/CH4-refact-dpdispatcher/param_CH4_deepmd-kit-2.x.json: -------------------------------------------------------------------------------- 1 | ../run/dp2.x-lammps-vasp/CH4/param_CH4_deepmd-kit-2.x.json -------------------------------------------------------------------------------- /examples/init/CH4.POSCAR: -------------------------------------------------------------------------------- 1 | POSCAR file written by OVITO 2 | 1.0000000000000000 3 | 10.0000000000000000 0.0000000000000000 0.0000000000000000 4 | 0.0000000000000000 10.0000000000000000 0.0000000000000000 5 | 0.0000000000000000 0.0000000000000000 10.0000000000000000 6 | H C 7 | 4 1 8 | Direct 9 | 0.5381543385532134 0.4068608007477559 0.3605730142093164 10 | 0.3945396557300829 0.4803205689390709 0.4384688400135213 11 | 0.5520924283424902 0.5654502852627673 0.4427087377775140 12 | 0.5281853047372259 0.4164147551778533 0.5391826568442692 13 | 0.5032505926369848 0.4672551598725561 0.4452323411553799 14 | 15 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 16 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 17 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 18 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 19 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 20 | -------------------------------------------------------------------------------- /examples/init/INCAR_methane.md: -------------------------------------------------------------------------------- 1 | PREC=A 2 | ENCUT=400 3 | ISYM=0 4 | ALGO=Fast 5 | EDIFF=1.000000e-06 6 | LREAL=False 7 | NPAR=4 8 | KPAR=1 9 | NELM=120 10 | NELMIN=4 11 | ISIF=2 12 | ISMEAR=0 13 | SIGMA=0.20000 14 | IBRION=0 15 | POTIM=0.5 16 | NSW=10 17 | LWAVE=F 18 | LCHARG=F 19 | PSTRESS=0 20 | KSPACING=0.500000 21 | KGAMMA=.FALSE. 22 | -------------------------------------------------------------------------------- /examples/init/INCAR_methane.rlx: -------------------------------------------------------------------------------- 1 | PREC=A 2 | ENCUT=400 3 | ISYM=0 4 | ALGO=Fast 5 | EDIFF=1.000000e-06 6 | LREAL=False 7 | NPAR=4 8 | KPAR=1 9 | NELM=120 10 | NELMIN=4 11 | ISIF=2 12 | ISMEAR=0 13 | SIGMA=0.20000 14 | IBRION=2 15 | NSW=50 16 | LWAVE=F 17 | LCHARG=F 18 | PSTRESS=0 19 | KSPACING=0.500000 20 | KGAMMA=.FALSE. 21 | -------------------------------------------------------------------------------- /examples/init/abacus/CuW/INPUT: -------------------------------------------------------------------------------- 1 | INPUT_PARAMETERS 2 | 3 | calculation relax 4 | pseudo_dir ./ 5 | ntype 2 6 | symmetry 1 7 | ecutwfc 90 8 | 9 | mixing_type pulay 10 | mixing_beta 0.4 11 | 12 | force_thr_ev 0.02 13 | relax_method cg 14 | 15 | basis_type lcao 16 | deepks_model model.ptg 17 | -------------------------------------------------------------------------------- /examples/init/abacus/CuW/INPUT.md: -------------------------------------------------------------------------------- 1 | INPUT_PARAMETERS 2 | 3 | calculation md 4 | pseudo_dir ./ 5 | ntype 2 6 | symmetry 1 7 | ecutwfc 90 8 | scf_thr 1e-2 9 | mixing_type pulay 10 | mixing_beta 0.4 11 | basis_type lcao 12 | md_nstep 3 13 | cal_stress 1 14 | deepks_model model.ptg 15 | 16 | md_tfirst 10 17 | md_tfreq 0.1 18 | -------------------------------------------------------------------------------- /examples/init/abacus/fcc-Al-lcao/Al.STRU: -------------------------------------------------------------------------------- 1 | ATOMIC_SPECIES 2 | Al 26.982 Al_ONCV_PBE-1.0.upf 3 | 4 | NUMERICAL_ORBITAL 5 | Al_gga_9au_100Ry_4s4p1d.orb 6 | 7 | LATTICE_CONSTANT 8 | 1.8897261254578281 9 | 10 | LATTICE_VECTORS 11 | 4.04 0.0 0.0 12 | 0.0 4.04 0.0 13 | 0.0 0.0 4.04 14 | 15 | ATOMIC_POSITIONS 16 | Direct # Cartesian(Unit is LATTICE_CONSTANT) 17 | Al 18 | 0.0 19 | 4 20 | 0.00 0.00 0.00 1 1 1 21 | 0.51 0.51 0.00 1 1 1 22 | 0.50 0.00 0.50 1 1 1 23 | 0.00 0.50 0.50 1 1 1 24 | -------------------------------------------------------------------------------- /examples/init/abacus/fcc-Al-lcao/INPUT.md: -------------------------------------------------------------------------------- 1 | INPUT_PARAMETERS 2 | #Parameters (1.General) 3 | suffix ABACUS 4 | calculation md 5 | ntype 1 6 | symmetry 0 7 | 8 | #Parameters (2.Iteration) 9 | ecutwfc 100 10 | scf_thr 1e-8 11 | scf_nmax 100 12 | #Parameters (3.Basis) 13 | basis_type lcao 14 | 15 | #Parameters (4.Smearing) 16 | smearing_method gauss 17 | smearing_sigma 0.002 18 | 19 | #Parameters (5.Mixing) 20 | mixing_type pulay 21 | mixing_beta 0.3 22 | 23 | cal_stress 1 24 | 25 | md_type 0 26 | md_nstep 10 27 | md_tfirst 10 28 | md_tfreq 0.5 29 | -------------------------------------------------------------------------------- /examples/init/abacus/fcc-Al-lcao/INPUT.rlx: -------------------------------------------------------------------------------- 1 | INPUT_PARAMETERS 2 | #Parameters (1.General) 3 | suffix ABACUS 4 | calculation relax 5 | ntype 1 6 | symmetry 0 7 | 8 | #Parameters (2.Iteration) 9 | ecutwfc 100 10 | scf_thr 1e-8 11 | scf_nmax 100 12 | #Parameters (3.Basis) 13 | basis_type lcao 14 | 15 | #Parameters (4.Smearing) 16 | smearing_method gauss 17 | smearing_sigma 0.002 18 | 19 | #Parameters (5.Mixing) 20 | mixing_type pulay 21 | mixing_beta 0.3 22 | 23 | cal_stress 1 24 | 25 | kspacing 100 26 | -------------------------------------------------------------------------------- /examples/init/abacus/fcc-Al-lcao/KPT.md: -------------------------------------------------------------------------------- 1 | K_POINTS 2 | 0 3 | Gamma 4 | 1 1 1 0 0 0 5 | -------------------------------------------------------------------------------- /examples/init/abacus/fcc-Al-lcao/KPT.rlx: -------------------------------------------------------------------------------- 1 | K_POINTS 2 | 0 3 | Gamma 4 | 2 2 2 0 0 0 5 | -------------------------------------------------------------------------------- /examples/init/abacus/fcc-Al-pw/Al.STRU: -------------------------------------------------------------------------------- 1 | ATOMIC_SPECIES 2 | Al 26.982 Al_ONCV_PBE-1.0.upf 3 | 4 | LATTICE_CONSTANT 5 | 1.8897261254578281 6 | 7 | LATTICE_VECTORS 8 | 4.04 0.0 0.0 9 | 0.0 4.04 0.0 10 | 0.0 0.0 4.04 11 | 12 | ATOMIC_POSITIONS 13 | Direct # Cartesian(Unit is LATTICE_CONSTANT) 14 | Al 15 | 0.0 16 | 4 17 | 0.00 0.00 0.00 1 1 1 18 | 0.48 0.53 0.00 1 1 1 19 | 0.50 0.00 0.50 1 1 1 20 | 0.00 0.50 0.50 1 1 1 21 | -------------------------------------------------------------------------------- /examples/init/abacus/fcc-Al-pw/INPUT.md: -------------------------------------------------------------------------------- 1 | INPUT_PARAMETERS 2 | #Parameters (1.General) 3 | suffix ABACUS 4 | calculation md 5 | ntype 1 6 | symmetry 1 7 | pseudo_dir ./ 8 | pseudo_type upf201 9 | 10 | #Parameters (2.Iteration) 11 | ecutwfc 40 12 | scf_thr 1e-6 13 | scf_nmax 100 14 | 15 | 16 | #Parameters (3.Basis) 17 | basis_type pw 18 | 19 | #Parameters (4.Smearing) 20 | smearing_method gauss 21 | smearing_sigma 0.002 22 | 23 | #Parameters (5.Mixing) 24 | mixing_type broyden 25 | mixing_beta 0.7 26 | 27 | cal_stress 1 28 | md_nstep 3 29 | md_tfirst 10 30 | md_tfreq 0.1 31 | out_stru 1 32 | -------------------------------------------------------------------------------- /examples/init/abacus/fcc-Al-pw/INPUT.rlx: -------------------------------------------------------------------------------- 1 | INPUT_PARAMETERS 2 | #Parameters (1.General) 3 | suffix ABACUS 4 | calculation relax 5 | ntype 1 6 | symmetry 1 7 | pseudo_dir ./ 8 | pseudo_type upf201 9 | 10 | #Parameters (2.Iteration) 11 | ecutwfc 40 12 | scf_thr 1e-6 13 | scf_nmax 100 14 | 15 | 16 | #Parameters (3.Basis) 17 | basis_type pw 18 | 19 | #Parameters (4.Smearing) 20 | smearing_method gauss 21 | smearing_sigma 0.002 22 | 23 | #Parameters (5.Mixing) 24 | mixing_type broyden 25 | mixing_beta 0.7 26 | 27 | kspacing 200 28 | -------------------------------------------------------------------------------- /examples/init/abacus/fcc-Al-pw/init.json: -------------------------------------------------------------------------------- 1 | { 2 | "init_fp_style": "ABACUS", 3 | "stages": [ 4 | 1, 5 | 2, 6 | 3, 7 | 4 8 | ], 9 | "cell_type": "fcc", 10 | "super_cell": [ 11 | 2, 12 | 1, 13 | 1 14 | ], 15 | "elements": [ 16 | "Al" 17 | ], 18 | "from_poscar": true, 19 | "from_poscar_path": "./Al.STRU", 20 | "potcars": [ 21 | "Al_ONCV_PBE-1.0.upf" 22 | ], 23 | "relax_incar": "INPUT.rlx", 24 | "relax_kpt": "KPT", 25 | "md_incar": "INPUT.md", 26 | "md_kpt": "KPT", 27 | "skip_relax": false, 28 | "scale": [ 29 | 1.0 30 | ], 31 | "pert_numb": 10, 32 | "md_nstep": 10, 33 | "pert_box": 0.01, 34 | "pert_atom": 0.01, 35 | "deepgen_templ": "../generator/template/", 36 | "coll_ndata": 10, 37 | "_comment1": "that's all" 38 | } 39 | -------------------------------------------------------------------------------- /examples/init/al.POSCAR: -------------------------------------------------------------------------------- 1 | AL 2 | 1 3 | 4.04 0.0 0.0 4 | 0.0 4.04 0.0 5 | 0.0 0.0 4.04 6 | Al 7 | 4 8 | Cartesian 9 | 0.0 0.0 0.0 10 | 2.02 2.02 0.0 11 | 2.02 0.0 2.02 12 | 0.0 2.02 2.02 13 | -------------------------------------------------------------------------------- /examples/init/al.json: -------------------------------------------------------------------------------- 1 | { 2 | "cell_type": "fcc", 3 | "super_cell": [ 4 | 1, 5 | 1, 6 | 1 7 | ], 8 | "elements": [ 9 | "Al" 10 | ], 11 | "from_poscar": true, 12 | "from_poscar_path": "al.POSCAR", 13 | "potcars": [ 14 | "POTCAR" 15 | ], 16 | "relax_incar": "INCAR.rlx", 17 | "md_incar": "INCAR.md", 18 | "scale": [ 19 | 1.0 20 | ], 21 | "skip_relax": true, 22 | "pert_numb": 30, 23 | "md_nstep": 10, 24 | "pert_box": 0.03, 25 | "pert_atom": 0.01, 26 | "coll_ndata": 10, 27 | "type_map": [ 28 | "Mg", 29 | "Al" 30 | ], 31 | "_comment1": "that's all" 32 | } 33 | -------------------------------------------------------------------------------- /examples/init/al.yaml: -------------------------------------------------------------------------------- 1 | --- 2 | cell_type: fcc 3 | super_cell: 4 | - 1 5 | - 1 6 | - 1 7 | elements: 8 | - Al 9 | from_poscar: true 10 | from_poscar_path: al.POSCAR 11 | potcars: 12 | - POTCAR 13 | relax_incar: INCAR.rlx 14 | md_incar: INCAR.md 15 | scale: 16 | - 1 17 | skip_relax: true 18 | pert_numb: 30 19 | md_nstep: 10 20 | pert_box: 0.03 21 | pert_atom: 0.01 22 | coll_ndata: 10 23 | _comment: that's all 24 | -------------------------------------------------------------------------------- /examples/init/ch4.json: -------------------------------------------------------------------------------- 1 | { 2 | "stages": [ 3 | 1, 4 | 2, 5 | 3, 6 | 4 7 | ], 8 | "cell_type": "diamond", 9 | "super_cell": [ 10 | 1, 11 | 1, 12 | 1 13 | ], 14 | "elements": [ 15 | "H", 16 | "C" 17 | ], 18 | "from_poscar": true, 19 | "from_poscar_path": "./CH4.POSCAR", 20 | "potcars": [ 21 | "./POTCAR_H", 22 | "./POTCAR_C" 23 | ], 24 | "relax_incar": "./INCAR_methane.rlx", 25 | "md_incar": "./INCAR_methane.md", 26 | "scale": [ 27 | 1.0 28 | ], 29 | "skip_relax": false, 30 | "pert_numb": 30, 31 | "md_nstep": 10, 32 | "pert_box": 0.03, 33 | "pert_atom": 0.01, 34 | "coll_ndata": 5000, 35 | "_comment1": "that's all" 36 | } 37 | -------------------------------------------------------------------------------- /examples/init/ch4.yaml: -------------------------------------------------------------------------------- 1 | --- 2 | cell_type: diamond 3 | super_cell: 4 | - 1 5 | - 1 6 | - 1 7 | elements: 8 | - H 9 | - C 10 | from_poscar: true 11 | from_poscar_path: example/POSCAR 12 | potcars: 13 | - example/POTCAR 14 | relax_incar: example/INCAR.rlx 15 | md_incar: example/INCAR.md 16 | scale: 17 | - 1 18 | skip_relax: false 19 | pert_numb: 30 20 | md_nstep: 10 21 | pert_box: 0.03 22 | pert_atom: 0.01 23 | deepgen_templ: "../generator/template/" 24 | coll_ndata: 5000 25 | _comment: that's all 26 | -------------------------------------------------------------------------------- /examples/init/reaction.json: -------------------------------------------------------------------------------- 1 | { 2 | "type_map": [ 3 | "H", 4 | "O" 5 | ], 6 | "reaxff": { 7 | "data": "data.hydrogen", 8 | "ff": "ffield.reax.cho", 9 | "control": "lmp_control", 10 | "temp": 3000, 11 | "tau_t": 100, 12 | "dt": 0.1, 13 | "nstep": 10000, 14 | "dump_freq": 100 15 | }, 16 | "cutoff": 3.5, 17 | "dataset_size": 100, 18 | "qmkeywords": "b3lyp/6-31g** force Geom=PrintInputOrient" 19 | } 20 | -------------------------------------------------------------------------------- /examples/init/surf.yaml: -------------------------------------------------------------------------------- 1 | --- 2 | stages: 3 | - 1 4 | - 2 5 | cell_type: fcc 6 | latt: 4.1 7 | super_cell: 8 | - 1 9 | - 1 10 | - 1 11 | z_min: 9 12 | vacuum_max: 9 13 | vacuum_resol: 14 | - 0.5 15 | - 1 16 | mid_point: 4 17 | head_ratio: 0.6 18 | vacuum_numb: 20 19 | millers: 20 | - - 1 21 | - 0 22 | - 0 23 | - - 1 24 | - 1 25 | - 0 26 | - - 1 27 | - 1 28 | - 1 29 | elements: 30 | - Al 31 | potcars: 32 | - "./POTCAR" 33 | relax_incar: INCAR_metal_rlx_low 34 | scale: 35 | - 0.98 36 | - 1 37 | skip_relax: true 38 | pert_numb: 5 39 | pert_box: 0.03 40 | pert_atom: 0.01 41 | coll_ndata: 5000 42 | _comment: that's all 43 | -------------------------------------------------------------------------------- /examples/run/dp-lammps-enhance_sampling/lmp/input.plumed: -------------------------------------------------------------------------------- 1 | UNITS LENGTH=A TIME=0.0005 #Amstroeng, hartree, fs 2 | #RESTART 3 | 4 | ene: ENERGY 5 | phi: TORSION ATOMS=5,1,2,8 6 | 7 | METAD ... 8 | LABEL=metad 9 | ARG=phi 10 | PACE=50 11 | HEIGHT=1.0 12 | SIGMA=0.1 13 | FILE=HILLS 14 | BIASFACTOR=20 15 | TEMP=V_TEMP 16 | ... METAD 17 | 18 | 19 | PRINT STRIDE=V_STRIDE FILE=COLVAR ARG=phi,metad.*,ene 20 | FLUSH STRIDE=V_STRIDE 21 | -------------------------------------------------------------------------------- /examples/run/dp2.x-lammps-ABACUS-pw/fcc-al/INPUT.run: -------------------------------------------------------------------------------- 1 | ntype 1 2 | ecutwfc 40 3 | mixing_type pulay 4 | mixing_beta 0.8 5 | symmetry 1 6 | nspin 1 7 | ks_solver cg 8 | smearing_method fixed 9 | smearing_sigma 0.001 10 | scf_thr 1e-8 11 | cal_force 1 12 | kspacing 200 13 | -------------------------------------------------------------------------------- /examples/run/dp2.x-lammps-pwscf/Al/Al_ONCV_PBE_sr.upf: -------------------------------------------------------------------------------- 1 | You may download the needed pseudopotential files online. An example is https://github.com/pipidog/ONCVPSP. 2 | -------------------------------------------------------------------------------- /examples/run/dp2.x-lammps-pwscf/CH4/H_ONCV_PBE_sr.upf: -------------------------------------------------------------------------------- 1 | You may download the needed pseudopotential files online. An example is https://github.com/pipidog/ONCVPSP. 2 | -------------------------------------------------------------------------------- /examples/run/dp2.x-lammps-pwscf/CH4/O_ONCV_PBE_sr.upf: -------------------------------------------------------------------------------- 1 | You may download the needed pseudopotential files online. An example is https://github.com/pipidog/ONCVPSP. 2 | -------------------------------------------------------------------------------- /examples/run/dp2.x-lammps-vasp/CH4/INCAR_methane: -------------------------------------------------------------------------------- 1 | PREC=A 2 | ENCUT=400 3 | ISYM=0 4 | ALGO=Fast 5 | EDIFF=1.000000e-06 6 | LREAL=False 7 | NPAR=4 8 | KPAR=1 9 | NELM=120 10 | NELMIN=4 11 | ISIF=2 12 | ISMEAR=0 13 | SIGMA=0.20000 14 | IBRION=-1 15 | NSW=0 16 | LWAVE=F 17 | LCHARG=F 18 | PSTRESS=0 19 | KSPACING=0.500000 20 | KGAMMA=.FALSE. 21 | -------------------------------------------------------------------------------- /examples/run/dp2.x-lammps-vasp/CH4/POT_C: -------------------------------------------------------------------------------- 1 | # We can only provide empty files in public, you should provide valid POTCARS yourself when running DP-GEN. 2 | -------------------------------------------------------------------------------- /examples/run/dp2.x-lammps-vasp/CH4/POT_H: -------------------------------------------------------------------------------- 1 | # We can only provide empty files in public, you should provide valid POTCARS yourself when running DP-GEN. 2 | -------------------------------------------------------------------------------- /examples/run/dprc/README.md: -------------------------------------------------------------------------------- 1 | ## Deep Potential Range Correction (DPRc) 2 | 3 | This example shows how to train a DPRc model. 4 | 5 | For details, refer to [10.1021/acs.jctc.1c00201](https://doi.org/10.1021/acs.jctc.1c00201). 6 | -------------------------------------------------------------------------------- /examples/simplify-MAPbI3-scan-lebesgue/README.md: -------------------------------------------------------------------------------- 1 | This is an example for `dpgen simplify`. `data` contains a simplistic data set based on MAPbI3-scan case. Since it has been greatly reduced, do not take it seriously. It is just a demo. 2 | `simplify_example` is the work path, which contains `INCAR` and templates for `simplify.json` and `machine.json`. You can use the command `nohup dpgen simplify simplify.json machine.json 1>log 2>err &` here to test if `dpgen simplify` can run normally. 3 | 4 | Kindly reminder: 5 | 1. `machine.json` is supported by `dpdispatcher 0.4.15`, please check https://docs.deepmodeling.com/projects/dpdispatcher/en/latest/ to update the parameters according to your `dpdispatcher` version. 6 | 2. `POTCAR` should be prepared by the user. 7 | 3. Please check the path and files name and make sure they are correct. 8 | -------------------------------------------------------------------------------- /examples/simplify-MAPbI3-scan-lebesgue/data/sys.000/set.000/box.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/dpgen/9b5fab47702f2ec8dafa2aebda26f931e229d5e7/examples/simplify-MAPbI3-scan-lebesgue/data/sys.000/set.000/box.npy -------------------------------------------------------------------------------- /examples/simplify-MAPbI3-scan-lebesgue/data/sys.000/set.000/coord.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/dpgen/9b5fab47702f2ec8dafa2aebda26f931e229d5e7/examples/simplify-MAPbI3-scan-lebesgue/data/sys.000/set.000/coord.npy -------------------------------------------------------------------------------- /examples/simplify-MAPbI3-scan-lebesgue/data/sys.000/set.000/energy.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/dpgen/9b5fab47702f2ec8dafa2aebda26f931e229d5e7/examples/simplify-MAPbI3-scan-lebesgue/data/sys.000/set.000/energy.npy -------------------------------------------------------------------------------- /examples/simplify-MAPbI3-scan-lebesgue/data/sys.000/set.000/force.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/dpgen/9b5fab47702f2ec8dafa2aebda26f931e229d5e7/examples/simplify-MAPbI3-scan-lebesgue/data/sys.000/set.000/force.npy -------------------------------------------------------------------------------- /examples/simplify-MAPbI3-scan-lebesgue/data/sys.000/set.000/virial.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/dpgen/9b5fab47702f2ec8dafa2aebda26f931e229d5e7/examples/simplify-MAPbI3-scan-lebesgue/data/sys.000/set.000/virial.npy -------------------------------------------------------------------------------- /examples/simplify-MAPbI3-scan-lebesgue/data/sys.000/type.raw: -------------------------------------------------------------------------------- 1 | 0 2 | 0 3 | 0 4 | 0 5 | 0 6 | 0 7 | 0 8 | 0 9 | 0 10 | 0 11 | 0 12 | 0 13 | 1 14 | 1 15 | 1 16 | 1 17 | 2 18 | 2 19 | 2 20 | 2 21 | 3 22 | 3 23 | 3 24 | 3 25 | 4 26 | 4 27 | 4 28 | 4 29 | 4 30 | 4 31 | 4 32 | 4 33 | 4 34 | 4 35 | 4 36 | 4 37 | 4 38 | 4 39 | 4 40 | 4 41 | 4 42 | 4 43 | 4 44 | 4 45 | 4 46 | 4 47 | 4 48 | 4 49 | -------------------------------------------------------------------------------- /examples/simplify-MAPbI3-scan-lebesgue/data/sys.000/type_map.raw: -------------------------------------------------------------------------------- 1 | I 2 | Pb 3 | C 4 | N 5 | H 6 | -------------------------------------------------------------------------------- /examples/simplify-MAPbI3-scan-lebesgue/simplify_example/INCAR: -------------------------------------------------------------------------------- 1 | #Parameters 2 | SYSTEM = dpgen_rlx 3 | PREC = A 4 | ISTART = 0 5 | ICHARG = 2 6 | IWAVPR = 11 7 | #Electronic Relaxation 8 | ENCUT = 500 9 | NELM = 100 10 | NELMIN = 6 11 | NELMDL = -5 12 | EDIFF = 1e-06 13 | LREAL = .False. 14 | ALGO = Normal 15 | # GGA = PE 16 | METAGGA = SCAN 17 | #Ionic Relaxation 18 | IBRION = 2 19 | POTIM = 0.2 20 | ISIF = 3 21 | EDIFFG = -0.005 22 | ISYM = 0 23 | NSW = 0 24 | ISMEAR = 0 25 | SIGMA = 0.1 26 | #vdW correction 27 | # IVDW = 12 #D3-BJ 28 | # Write flags 29 | LWAVE = .False. 30 | LCHARG = .False. 31 | 32 | KSPACING = 0.16 33 | KGAMMA = .TRUE. 34 | #KPAR = 1 35 | NPAR = 2 36 | 37 | PSTRESS = 0.0 38 | # NCORE = 4 39 | -------------------------------------------------------------------------------- /tests/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/dpgen/9b5fab47702f2ec8dafa2aebda26f931e229d5e7/tests/__init__.py -------------------------------------------------------------------------------- /tests/auto_test/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/dpgen/9b5fab47702f2ec8dafa2aebda26f931e229d5e7/tests/auto_test/__init__.py -------------------------------------------------------------------------------- /tests/auto_test/abacus_input/INPUT: -------------------------------------------------------------------------------- 1 | INPUT_PARAMETERS 2 | #Parameters (1.General) 3 | suffix ABACUS 4 | calculation relax 5 | symmetry 1 6 | pseudo_type upf201 7 | 8 | #Parameters (2.Iteration) 9 | ecutwfc 60 10 | scf_thr 1e-7 11 | scf_nmax 100 12 | #Parameters (3.Basis) 13 | basis_type pw 14 | 15 | #Parameters (4.Smearing) 16 | smearing_method gauss 17 | smearing_sigma 0.002 18 | 19 | #Parameters (5.Mixing) 20 | mixing_type pulay 21 | mixing_beta 0.3 22 | ks_solver cg 23 | 24 | cal_stress 1 25 | kspacing 0.2 26 | -------------------------------------------------------------------------------- /tests/auto_test/abacus_input/INPUT.dpks: -------------------------------------------------------------------------------- 1 | INPUT_PARAMETERS 2 | #Parameters (1.General) 3 | suffix ABACUS 4 | calculation relax 5 | symmetry 1 6 | pseudo_type upf201 7 | 8 | #Parameters (2.Iteration) 9 | ecutwfc 60 10 | scf_thr 1e-7 11 | scf_nmax 100 12 | #Parameters (3.Basis) 13 | basis_type pw 14 | 15 | #Parameters (4.Smearing) 16 | smearing_method gauss 17 | smearing_sigma 0.002 18 | 19 | #Parameters (5.Mixing) 20 | mixing_type pulay 21 | mixing_beta 0.3 22 | ks_solver cg 23 | 24 | cal_stress 1 25 | kspacing 0.2 26 | 27 | deepks_model model.ptg 28 | -------------------------------------------------------------------------------- /tests/auto_test/abacus_input/jle.orb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/dpgen/9b5fab47702f2ec8dafa2aebda26f931e229d5e7/tests/auto_test/abacus_input/jle.orb -------------------------------------------------------------------------------- /tests/auto_test/abacus_input/model.ptg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/dpgen/9b5fab47702f2ec8dafa2aebda26f931e229d5e7/tests/auto_test/abacus_input/model.ptg -------------------------------------------------------------------------------- /tests/auto_test/confs/fcc-Al-deepks/STRU: -------------------------------------------------------------------------------- 1 | ATOMIC_SPECIES 2 | Al 26.9815 ./pp_orb/Al_ONCV_PBE-1.0.upf 3 | 4 | NUMERICAL_ORBITAL 5 | pp_orb/Al_gga_9au_100Ry_4s4p1d.orb 6 | 7 | LATTICE_CONSTANT 8 | 1.8897261254578281 9 | 10 | LATTICE_VECTORS 11 | 4.05 0.0 0.0 12 | 0.0 4.05 0.0 13 | 0.0 0.0 4.05 14 | 15 | ATOMIC_POSITIONS 16 | Cartesian # Cartesian(Unit is LATTICE_CONSTANT) 17 | Al 18 | 0.0 19 | 4 20 | 0.000000000000 0.000000000000 0.000000000000 1 1 1 21 | 0.000000000000 2.025000000000 2.025000000000 1 1 1 22 | 2.025000000000 0.000000000000 2.025000000000 1 1 1 23 | 2.025000000000 2.025000000000 0.000000000000 1 1 1 24 | 25 | NUMERICAL_DESCRIPTOR 26 | pp_orb/jle.orb 27 | -------------------------------------------------------------------------------- /tests/auto_test/confs/fcc-Al/STRU: -------------------------------------------------------------------------------- 1 | ATOMIC_SPECIES 2 | Al 26.9815 ./pp_orb/Al_ONCV_PBE-1.0.upf 3 | 4 | LATTICE_CONSTANT 5 | 1.8897261254578281 6 | 7 | LATTICE_VECTORS 8 | 4.05 0.0 0.0 9 | 0.0 4.05 0.0 10 | 0.0 0.0 4.05 11 | 12 | ATOMIC_POSITIONS 13 | Cartesian # Cartesian(Unit is LATTICE_CONSTANT) 14 | Al 15 | 0.0 16 | 4 17 | 0.000000000000 0.000000000000 0.000000000000 1 1 1 18 | 0.000000000000 2.025000000000 2.025000000000 1 1 1 19 | 2.025000000000 0.000000000000 2.025000000000 1 1 1 20 | 2.025000000000 2.025000000000 0.000000000000 1 1 1 21 | -------------------------------------------------------------------------------- /tests/auto_test/confs/hp-Mo/POSCAR: -------------------------------------------------------------------------------- 1 | Mo2 2 | 1.0000000000000000 3 | 3.1623672675177916 -0.0000000000000000 -0.0000000000000000 4 | -0.0000000000000000 3.1623672675177916 -0.0000000000000000 5 | 0.0000000000000000 0.0000000000000000 3.1623672675177916 6 | Mo 7 | 2 8 | Direct 9 | 0.0000000000000000 0.0000000000000000 0.0000000000000000 10 | 0.5000000000000000 0.5000000000000000 0.5000000000000000 11 | 12 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 13 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 14 | -------------------------------------------------------------------------------- /tests/auto_test/confs/mp-141/mp-141.cif: -------------------------------------------------------------------------------- 1 | # generated using pymatgen 2 | data_Yb 3 | _symmetry_space_group_name_H-M 'P 1' 4 | _cell_length_a 3.85287197 5 | _cell_length_b 3.85287197 6 | _cell_length_c 6.37704700 7 | _cell_angle_alpha 90.00000000 8 | _cell_angle_beta 90.00000000 9 | _cell_angle_gamma 119.99999956 10 | _symmetry_Int_Tables_number 1 11 | _chemical_formula_structural Yb 12 | _chemical_formula_sum Yb2 13 | _cell_volume 81.98216970 14 | _cell_formula_units_Z 2 15 | loop_ 16 | _symmetry_equiv_pos_site_id 17 | _symmetry_equiv_pos_as_xyz 18 | 1 'x, y, z' 19 | loop_ 20 | _atom_site_type_symbol 21 | _atom_site_label 22 | _atom_site_symmetry_multiplicity 23 | _atom_site_fract_x 24 | _atom_site_fract_y 25 | _atom_site_fract_z 26 | _atom_site_occupancy 27 | Yb Yb0 1 0.33333300 0.66666700 0.25000000 1 28 | Yb Yb1 1 0.66666700 0.33333300 0.75000000 1 29 | -------------------------------------------------------------------------------- /tests/auto_test/context.py: -------------------------------------------------------------------------------- 1 | import os 2 | import sys 3 | 4 | sys.path.insert(0, os.path.abspath(os.path.join(os.path.dirname(__file__), "..", ".."))) 5 | from dpgen.auto_test.lib.vasp import * # noqa: F403 6 | 7 | 8 | def setUpModule(): 9 | os.chdir(os.path.abspath(os.path.dirname(__file__))) 10 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/INCAR: -------------------------------------------------------------------------------- 1 | PREC=A 2 | ENCUT=600 3 | ISYM=0 4 | ALGO=fast 5 | EDIFF=1.000000e-06 6 | LREAL=A 7 | NPAR=1 8 | KPAR=1 9 | 10 | NELMIN=4 11 | ISIF=2 12 | ISMEAR=1 13 | SIGMA=1.000000 14 | IBRION=-1 15 | 16 | NSW=0 17 | 18 | LWAVE=F 19 | LCHARG=F 20 | PSTRESS=0 21 | 22 | KSPACING=0.160000 23 | KGAMMA=.FALSE. 24 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/POSCAR: -------------------------------------------------------------------------------- 1 | POSCAR file written by OVITO 2 | 1 3 | 6.6326952 0.0 0.0 4 | 0.1301009 6.5259342 0.0 5 | 0.0170968 -0.0156295 6.4869027 6 | Al 7 | 1 8 | Cartesian 9 | 0 0 0 10 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/make_kp_test.py: -------------------------------------------------------------------------------- 1 | #!/usr/bin/env python3 2 | 3 | import os 4 | 5 | import ase 6 | import dpdata 7 | import numpy as np 8 | 9 | 10 | def make_one(out_dir): 11 | # [0.5, 1) 12 | [aa, bb, cc] = np.random.random(3) * 0.5 + 0.5 13 | # [1, 179) 14 | [alpha, beta, gamma] = np.random.random(3) * (178 / 180) + 1 15 | # make cell 16 | cell = ase.geometry.cellpar_to_cell([aa, bb, cc, alpha, beta, gamma]) 17 | sys = dpdata.System("POSCAR") 18 | sys["cells"][0] = cell 19 | os.makedirs(out_dir, exist_ok=True) 20 | sys.to_vasp_poscar(os.path.join(out_dir, "POSCAR")) 21 | 22 | 23 | ntest = 30 24 | for ii in range(ntest): 25 | out_dir = "test.%03d" % ii # noqa: UP031 26 | make_one(out_dir) 27 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/test.000/POSCAR: -------------------------------------------------------------------------------- 1 | Al1 2 | 1.0 3 | 5.4127259713610210e-01 0.0000000000000000e+00 0.0000000000000000e+00 4 | 7.8618816929019986e-01 2.4081028936890111e-02 0.0000000000000000e+00 5 | 6.7715811612933341e-01 8.3424435233163518e-03 1.5808741859753134e-02 6 | Al 7 | 1 8 | cartesian 9 | 0.0000000000 0.0000000000 0.0000000000 10 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/test.000/kp.ref: -------------------------------------------------------------------------------- 1 | 3012 1844 2485 2 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/test.001/POSCAR: -------------------------------------------------------------------------------- 1 | Al1 2 | 1.0 3 | 5.6880700105188797e-01 0.0000000000000000e+00 0.0000000000000000e+00 4 | 9.3755473569041059e-01 2.7862428092373298e-02 0.0000000000000000e+00 5 | 7.5094919110404246e-01 1.3658846496970233e-02 1.3537583670211236e-02 6 | Al 7 | 1 8 | cartesian 9 | 0.0000000000 0.0000000000 0.0000000000 10 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/test.001/kp.ref: -------------------------------------------------------------------------------- 1 | 2759 2003 2901 2 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/test.002/POSCAR: -------------------------------------------------------------------------------- 1 | Al1 2 | 1.0 3 | 7.1318152793059453e-01 0.0000000000000000e+00 0.0000000000000000e+00 4 | 9.0090250362408364e-01 2.2057413311066729e-02 0.0000000000000000e+00 5 | 5.9568260849887056e-01 1.8603698586820437e-04 1.4346759150138591e-02 6 | Al 7 | 1 8 | cartesian 9 | 0.0000000000 0.0000000000 0.0000000000 10 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/test.002/kp.ref: -------------------------------------------------------------------------------- 1 | 3187 1781 2738 2 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/test.003/POSCAR: -------------------------------------------------------------------------------- 1 | Al1 2 | 1.0 3 | 9.9290805389638193e-01 0.0000000000000000e+00 0.0000000000000000e+00 4 | 8.7190986412990223e-01 1.6171729506936849e-02 0.0000000000000000e+00 5 | 9.3585048431850237e-01 7.6384960535879976e-03 2.3018089381209059e-02 6 | Al 7 | 1 8 | cartesian 9 | 0.0000000000 0.0000000000 0.0000000000 10 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/test.003/kp.ref: -------------------------------------------------------------------------------- 1 | 2316 2559 1707 2 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/test.004/POSCAR: -------------------------------------------------------------------------------- 1 | Al1 2 | 1.0 3 | 6.2510904478129614e-01 0.0000000000000000e+00 0.0000000000000000e+00 4 | 8.7599597707006160e-01 2.2319600269443796e-02 0.0000000000000000e+00 5 | 8.2278296275134177e-01 3.8799483550304068e-03 1.8371270941025968e-02 6 | Al 7 | 1 8 | cartesian 9 | 0.0000000000 0.0000000000 0.0000000000 10 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/test.004/kp.ref: -------------------------------------------------------------------------------- 1 | 3368 1799 2138 2 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/test.005/POSCAR: -------------------------------------------------------------------------------- 1 | Al1 2 | 1.0 3 | 9.9053877966779680e-01 0.0000000000000000e+00 0.0000000000000000e+00 4 | 5.3940028709160581e-01 1.8670361241875811e-02 0.0000000000000000e+00 5 | 7.7381050613360713e-01 1.2800166920594798e-02 1.9826939886769979e-02 6 | Al 7 | 1 8 | cartesian 9 | 0.0000000000 0.0000000000 0.0000000000 10 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/test.005/kp.ref: -------------------------------------------------------------------------------- 1 | 1403 2504 1981 2 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/test.006/POSCAR: -------------------------------------------------------------------------------- 1 | Al1 2 | 1.0 3 | 5.1962337600558017e-01 0.0000000000000000e+00 0.0000000000000000e+00 4 | 7.7015283686821623e-01 2.3582102183916275e-02 0.0000000000000000e+00 5 | 8.8645171326257188e-01 1.3693290237640118e-02 9.0982527300307661e-03 6 | Al 7 | 1 8 | cartesian 9 | 0.0000000000 0.0000000000 0.0000000000 10 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/test.006/kp.ref: -------------------------------------------------------------------------------- 1 | 4406 3010 4317 2 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/test.007/POSCAR: -------------------------------------------------------------------------------- 1 | Al1 2 | 1.0 3 | 9.0778928724851427e-01 0.0000000000000000e+00 0.0000000000000000e+00 4 | 5.0174477170218057e-01 8.7638477359290260e-03 0.0000000000000000e+00 5 | 5.7691634780896750e-01 6.9486384276072335e-03 1.1319556047435765e-02 6 | Al 7 | 1 8 | cartesian 9 | 0.0000000000 0.0000000000 0.0000000000 10 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/test.007/kp.ref: -------------------------------------------------------------------------------- 1 | 2570 5258 3470 2 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/test.008/POSCAR: -------------------------------------------------------------------------------- 1 | Al1 2 | 1.0 3 | 7.9430397140351772e-01 0.0000000000000000e+00 0.0000000000000000e+00 4 | 6.7703587724520653e-01 2.0197502612753639e-02 0.0000000000000000e+00 5 | 8.9944450316391611e-01 1.2190061829841534e-02 1.8455625620951665e-02 6 | Al 7 | 1 8 | cartesian 9 | 0.0000000000 0.0000000000 0.0000000000 10 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/test.008/kp.ref: -------------------------------------------------------------------------------- 1 | 2117 2331 2128 2 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/test.009/POSCAR: -------------------------------------------------------------------------------- 1 | Al1 2 | 1.0 3 | 6.4107824073770014e-01 0.0000000000000000e+00 0.0000000000000000e+00 4 | 5.9514813102041653e-01 1.4122096000048717e-02 0.0000000000000000e+00 5 | 7.9753239756842043e-01 -3.1662388773523020e-03 1.4910307577850239e-02 6 | Al 7 | 1 8 | cartesian 9 | 0.0000000000 0.0000000000 0.0000000000 10 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/test.009/kp.ref: -------------------------------------------------------------------------------- 1 | 4615 2843 2634 2 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/test.010/POSCAR: -------------------------------------------------------------------------------- 1 | Al1 2 | 1.0 3 | 5.5550486411663158e-01 0.0000000000000000e+00 0.0000000000000000e+00 4 | 6.8070960410020875e-01 1.4350480968449014e-02 0.0000000000000000e+00 5 | 9.6801337243813057e-01 1.7342606777491703e-02 2.0266814112522992e-02 6 | Al 7 | 1 8 | cartesian 9 | 0.0000000000 0.0000000000 0.0000000000 10 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/test.010/kp.ref: -------------------------------------------------------------------------------- 1 | 3393 3602 1938 2 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/test.011/POSCAR: -------------------------------------------------------------------------------- 1 | Al1 2 | 1.0 3 | 8.5870696695197124e-01 0.0000000000000000e+00 0.0000000000000000e+00 4 | 5.1893704956323827e-01 1.1776894361646813e-02 0.0000000000000000e+00 5 | 6.3519056323670364e-01 5.0285215989483009e-03 1.5158501840668978e-02 6 | Al 7 | 1 8 | cartesian 9 | 0.0000000000 0.0000000000 0.0000000000 10 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/test.011/kp.ref: -------------------------------------------------------------------------------- 1 | 2371 3514 2591 2 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/test.012/POSCAR: -------------------------------------------------------------------------------- 1 | Al1 2 | 1.0 3 | 9.4351735339550946e-01 0.0000000000000000e+00 0.0000000000000000e+00 4 | 6.0999656860152052e-01 1.7148923876854596e-02 0.0000000000000000e+00 5 | 7.1637100648807928e-01 1.1870854711635171e-02 1.1964593611508943e-02 6 | Al 7 | 1 8 | cartesian 9 | 0.0000000000 0.0000000000 0.0000000000 10 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/test.012/kp.ref: -------------------------------------------------------------------------------- 1 | 1801 3226 3283 2 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/test.013/POSCAR: -------------------------------------------------------------------------------- 1 | Al1 2 | 1.0 3 | 5.9990177759298668e-01 0.0000000000000000e+00 0.0000000000000000e+00 4 | 9.2886495622654708e-01 2.5044515831327989e-02 0.0000000000000000e+00 5 | 6.1638694777449798e-01 3.5946492305453936e-03 1.3705944562333917e-02 6 | Al 7 | 1 8 | cartesian 9 | 0.0000000000 0.0000000000 0.0000000000 10 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/test.013/kp.ref: -------------------------------------------------------------------------------- 1 | 3350 1622 2866 2 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/test.014/POSCAR: -------------------------------------------------------------------------------- 1 | Al1 2 | 1.0 3 | 8.4054798625146632e-01 0.0000000000000000e+00 0.0000000000000000e+00 4 | 6.6292027037099721e-01 2.0213000030988901e-02 0.0000000000000000e+00 5 | 6.5074072860649845e-01 7.0429905975569664e-03 1.0835310572355412e-02 6 | Al 7 | 1 8 | cartesian 9 | 0.0000000000 0.0000000000 0.0000000000 10 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/test.014/kp.ref: -------------------------------------------------------------------------------- 1 | 2372 2318 3625 2 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/test.015/POSCAR: -------------------------------------------------------------------------------- 1 | Al1 2 | 1.0 3 | 9.0592670804143993e-01 0.0000000000000000e+00 0.0000000000000000e+00 4 | 7.0164106324818487e-01 2.1732588605303776e-02 0.0000000000000000e+00 5 | 8.8666934784642748e-01 1.8228661223474250e-02 2.0519776281709610e-02 6 | Al 7 | 1 8 | cartesian 9 | 0.0000000000 0.0000000000 0.0000000000 10 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/test.015/kp.ref: -------------------------------------------------------------------------------- 1 | 1536 2417 1914 2 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/test.016/POSCAR: -------------------------------------------------------------------------------- 1 | Al1 2 | 1.0 3 | 6.2808818210241246e-01 0.0000000000000000e+00 0.0000000000000000e+00 4 | 6.2949227090630400e-01 1.5699128478506564e-02 0.0000000000000000e+00 5 | 5.9031653449750210e-01 9.0790581254778426e-03 1.8332430081517040e-02 6 | Al 7 | 1 8 | cartesian 9 | 0.0000000000 0.0000000000 0.0000000000 10 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/test.016/kp.ref: -------------------------------------------------------------------------------- 1 | 2624 2792 2143 2 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/test.017/POSCAR: -------------------------------------------------------------------------------- 1 | Al1 2 | 1.0 3 | 6.7183926821441775e-01 0.0000000000000000e+00 0.0000000000000000e+00 4 | 6.4140141985920385e-01 1.4352733214998581e-02 0.0000000000000000e+00 5 | 9.8021519702240911e-01 3.8684916997537011e-03 1.7031593077790490e-02 6 | Al 7 | 1 8 | cartesian 9 | 0.0000000000 0.0000000000 0.0000000000 10 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/test.017/kp.ref: -------------------------------------------------------------------------------- 1 | 3809 2806 2306 2 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/test.018/POSCAR: -------------------------------------------------------------------------------- 1 | Al1 2 | 1.0 3 | 9.0904675499270871e-01 0.0000000000000000e+00 0.0000000000000000e+00 4 | 7.1357506069253507e-01 2.0653299473695933e-02 0.0000000000000000e+00 5 | 5.6191429011053162e-01 6.8530669078996310e-03 8.2949112079975656e-03 6 | Al 7 | 1 8 | cartesian 9 | 0.0000000000 0.0000000000 0.0000000000 10 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/test.018/kp.ref: -------------------------------------------------------------------------------- 1 | 2258 2467 4735 2 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/test.019/POSCAR: -------------------------------------------------------------------------------- 1 | Al1 2 | 1.0 3 | 6.4026766094815746e-01 0.0000000000000000e+00 0.0000000000000000e+00 4 | 8.9305845794356431e-01 2.4670136019966725e-02 0.0000000000000000e+00 5 | 8.1428436058792186e-01 6.0057917170911659e-03 1.4588637440111405e-02 6 | Al 7 | 1 8 | cartesian 9 | 0.0000000000 0.0000000000 0.0000000000 10 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/test.019/kp.ref: -------------------------------------------------------------------------------- 1 | 3352 1722 2692 2 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/test.020/POSCAR: -------------------------------------------------------------------------------- 1 | Al1 2 | 1.0 3 | 6.8594934473558355e-01 0.0000000000000000e+00 0.0000000000000000e+00 4 | 9.6687449166074457e-01 2.3715030862177477e-02 0.0000000000000000e+00 5 | 6.8762327046143379e-01 1.0364949378730682e-02 1.5799497242638412e-02 6 | Al 7 | 1 8 | cartesian 9 | 0.0000000000 0.0000000000 0.0000000000 10 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/test.020/kp.ref: -------------------------------------------------------------------------------- 1 | 2525 1981 2486 2 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/test.021/POSCAR: -------------------------------------------------------------------------------- 1 | Al1 2 | 1.0 3 | 7.3554024077214453e-01 0.0000000000000000e+00 0.0000000000000000e+00 4 | 8.1638656898051709e-01 2.5391675987756768e-02 0.0000000000000000e+00 5 | 6.2524529611437596e-01 9.3128812085326602e-03 1.3441851906291361e-02 6 | Al 7 | 1 8 | cartesian 9 | 0.0000000000 0.0000000000 0.0000000000 10 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/test.021/kp.ref: -------------------------------------------------------------------------------- 1 | 2151 1882 2922 2 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/test.022/POSCAR: -------------------------------------------------------------------------------- 1 | Al1 2 | 1.0 3 | 8.8048895544046824e-01 0.0000000000000000e+00 0.0000000000000000e+00 4 | 9.6154868911418356e-01 3.2033436833257448e-02 0.0000000000000000e+00 5 | 9.7271788298409301e-01 8.3132749231043680e-03 1.6867644942364032e-02 6 | Al 7 | 1 8 | cartesian 9 | 0.0000000000 0.0000000000 0.0000000000 10 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/test.022/kp.ref: -------------------------------------------------------------------------------- 1 | 2335 1367 2329 2 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/test.023/POSCAR: -------------------------------------------------------------------------------- 1 | Al1 2 | 1.0 3 | 9.9242002811213836e-01 0.0000000000000000e+00 0.0000000000000000e+00 4 | 7.3678428169130761e-01 1.3088540016532589e-02 0.0000000000000000e+00 5 | 6.7762054769321078e-01 1.4681922343327957e-03 1.2965836382839194e-02 6 | Al 7 | 1 8 | cartesian 9 | 0.0000000000 0.0000000000 0.0000000000 10 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/test.023/kp.ref: -------------------------------------------------------------------------------- 1 | 2875 3020 3029 2 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/test.024/POSCAR: -------------------------------------------------------------------------------- 1 | Al1 2 | 1.0 3 | 7.2216474674443032e-01 0.0000000000000000e+00 0.0000000000000000e+00 4 | 6.6935422004335077e-01 1.6694693700306504e-02 0.0000000000000000e+00 5 | 8.9534541552420710e-01 1.7436949895310000e-02 2.3785962099237896e-02 6 | Al 7 | 1 8 | cartesian 9 | 0.0000000000 0.0000000000 0.0000000000 10 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/test.024/kp.ref: -------------------------------------------------------------------------------- 1 | 2227 2917 1651 2 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/test.025/POSCAR: -------------------------------------------------------------------------------- 1 | Al1 2 | 1.0 3 | 8.9117435342322038e-01 0.0000000000000000e+00 0.0000000000000000e+00 4 | 6.3409939955121208e-01 1.9968611983052557e-02 0.0000000000000000e+00 5 | 5.0895483976207867e-01 6.3684100723567965e-03 8.3841132142836797e-03 6 | Al 7 | 1 8 | cartesian 9 | 0.0000000000 0.0000000000 0.0000000000 10 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/test.025/kp.ref: -------------------------------------------------------------------------------- 1 | 2136 2470 4684 2 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/test.026/POSCAR: -------------------------------------------------------------------------------- 1 | Al1 2 | 1.0 3 | 6.6146943697405836e-01 0.0000000000000000e+00 0.0000000000000000e+00 4 | 7.5311939800441674e-01 1.4380427233774489e-02 0.0000000000000000e+00 5 | 6.3888769875715334e-01 -1.6310546934199758e-03 1.1825304039599110e-02 6 | Al 7 | 1 8 | cartesian 9 | 0.0000000000 0.0000000000 0.0000000000 10 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/test.026/kp.ref: -------------------------------------------------------------------------------- 1 | 4785 2757 3321 2 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/test.027/POSCAR: -------------------------------------------------------------------------------- 1 | Al1 2 | 1.0 3 | 6.8488504358517499e-01 0.0000000000000000e+00 0.0000000000000000e+00 4 | 6.4733602786911981e-01 1.8986412365836220e-02 0.0000000000000000e+00 5 | 5.4847407769833134e-01 6.7603520231260773e-03 1.2632337835217923e-02 6 | Al 7 | 1 8 | cartesian 9 | 0.0000000000 0.0000000000 0.0000000000 10 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/test.027/kp.ref: -------------------------------------------------------------------------------- 1 | 2431 2346 3109 2 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/test.028/POSCAR: -------------------------------------------------------------------------------- 1 | Al1 2 | 1.0 3 | 7.7714368902548037e-01 0.0000000000000000e+00 0.0000000000000000e+00 4 | 5.1744302821750987e-01 9.2339899572028723e-03 0.0000000000000000e+00 5 | 8.0249076087440185e-01 1.8781333828875989e-02 1.9301537101012855e-02 6 | Al 7 | 1 8 | cartesian 9 | 0.0000000000 0.0000000000 0.0000000000 10 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/test.028/kp.ref: -------------------------------------------------------------------------------- 1 | 2907 5934 2035 2 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/test.029/POSCAR: -------------------------------------------------------------------------------- 1 | Al1 2 | 1.0 3 | 8.1827757864115269e-01 0.0000000000000000e+00 0.0000000000000000e+00 4 | 7.0976104277800611e-01 1.2594842675049416e-02 0.0000000000000000e+00 5 | 6.0244177763787687e-01 1.3692427728208972e-02 1.1282872913318998e-02 6 | Al 7 | 1 8 | cartesian 9 | 0.0000000000 0.0000000000 0.0000000000 10 | -------------------------------------------------------------------------------- /tests/auto_test/data.vasp.kp.gf/test.029/kp.ref: -------------------------------------------------------------------------------- 1 | 2799 4903 3481 2 | -------------------------------------------------------------------------------- /tests/auto_test/equi/abacus/INPUT: -------------------------------------------------------------------------------- 1 | INPUT_PARAMETERS 2 | #Parameters (5.Mixing) 3 | suffix ABACUS 4 | calculation cell-relax 5 | symmetry 1 6 | pseudo_type upf201 7 | ecutwfc 60 8 | scf_thr 1e-7 9 | scf_nmax 100 10 | basis_type pw 11 | smearing_method gauss 12 | smearing_sigma 0.002 13 | mixing_type pulay 14 | mixing_beta 0.3 15 | ks_solver cg 16 | cal_stress 1 17 | kspacing 0.2 18 | relax_nmax 100 19 | force_thr_ev 0.01 20 | stress_thr 0.1 21 | -------------------------------------------------------------------------------- /tests/auto_test/equi/abacus/INPUT.outstru: -------------------------------------------------------------------------------- 1 | INPUT_PARAMETERS 2 | #Parameters (5.Mixing) 3 | suffix ABACUS 4 | calculation cell-relax 5 | symmetry 1 6 | pseudo_type upf201 7 | ecutwfc 60 8 | scf_thr 1e-7 9 | scf_nmax 100 10 | basis_type pw 11 | smearing_method gauss 12 | smearing_sigma 0.002 13 | mixing_type pulay 14 | mixing_beta 0.3 15 | ks_solver cg 16 | cal_stress 1 17 | kspacing 0.2 18 | relax_nmax 100 19 | force_thr_ev 0.01 20 | stress_thr 0.1 21 | out_stru 1 22 | -------------------------------------------------------------------------------- /tests/auto_test/equi/abacus/STRU: -------------------------------------------------------------------------------- 1 | ATOMIC_SPECIES 2 | Al 26.9815 ./pp_orb/Al_ONCV_PBE-1.0.upf 3 | 4 | LATTICE_CONSTANT 5 | 1.8897261254578281 6 | 7 | LATTICE_VECTORS 8 | 4.05 0.0 0.0 9 | 0.0 4.05 0.0 10 | 0.0 0.0 4.05 11 | 12 | ATOMIC_POSITIONS 13 | Cartesian # Cartesian(Unit is LATTICE_CONSTANT) 14 | Al 15 | 0.0 16 | 4 17 | 0.000000000000 0.000000000000 0.000000000000 1 1 1 18 | 0.000000000000 2.025000000000 2.025000000000 1 1 1 19 | 2.025000000000 0.000000000000 2.025000000000 1 1 1 20 | 2.025000000000 2.025000000000 0.000000000000 1 1 1 21 | -------------------------------------------------------------------------------- /tests/auto_test/equi/abacus/STRU_ION47_D: -------------------------------------------------------------------------------- 1 | ATOMIC_SPECIES 2 | Al 26.9815 ./pp_orb/Al_ONCV_PBE-1.0.upf 3 | 4 | LATTICE_CONSTANT 5 | 1.88972612546 6 | 7 | LATTICE_VECTORS 8 | 4.01993427025 7.2584598854e-31 7.13301566977e-30 #latvec1 9 | 7.2584598854e-31 4.01993427025 1.22599728095e-29 #latvec2 10 | 7.13301566977e-30 1.22599728095e-29 4.01993427025 #latvec3 11 | 12 | ATOMIC_POSITIONS 13 | Direct 14 | 15 | Al #label 16 | 0 #magnetism 17 | 4 #number of atoms 18 | 0 0 0 m 1 1 1 19 | 0 0.5 0.5 m 1 1 1 20 | 0.5 0 0.5 m 1 1 1 21 | 0.5 0.5 0 m 1 1 1 22 | -------------------------------------------------------------------------------- /tests/auto_test/equi/abacus/STRU_ION_D: -------------------------------------------------------------------------------- 1 | ATOMIC_SPECIES 2 | Al 26.9815 ./pp_orb/Al_ONCV_PBE-1.0.upf 3 | 4 | LATTICE_CONSTANT 5 | 1.88972612546 6 | 7 | LATTICE_VECTORS 8 | 4.01993427025 7.2584598854e-31 7.13301566977e-30 #latvec1 9 | 7.2584598854e-31 4.01993427025 1.22599728095e-29 #latvec2 10 | 7.13301566977e-30 1.22599728095e-29 4.01993427025 #latvec3 11 | 12 | ATOMIC_POSITIONS 13 | Direct 14 | 15 | Al #label 16 | 0 #magnetism 17 | 4 #number of atoms 18 | 0 0 0 m 1 1 1 19 | 0 0.5 0.5 m 1 1 1 20 | 0.5 0 0.5 m 1 1 1 21 | 0.5 0.5 0 m 1 1 1 22 | -------------------------------------------------------------------------------- /tests/auto_test/equi/lammps/Al-fcc.vasp: -------------------------------------------------------------------------------- 1 | Al1 2 | 1.0 3 | 0.000000 2.025000 2.025000 4 | 2.025000 0.000000 2.025000 5 | 2.025000 2.025000 0.000000 6 | Al 7 | 1 8 | direct 9 | 0.000000 0.000000 0.000000 Al 10 | -------------------------------------------------------------------------------- /tests/auto_test/equi/vasp/CONTCAR_Al_fcc: -------------------------------------------------------------------------------- 1 | Al1 2 | 1.0 3 | 0.000000 2.025000 2.025000 4 | 2.025000 0.000000 2.025000 5 | 2.025000 2.025000 0.000000 6 | Al 7 | 1 8 | direct 9 | 0.000000 0.000000 0.000000 Al 10 | ~ 11 | -------------------------------------------------------------------------------- /tests/auto_test/equi/vasp/CONTCAR_Mo_bcc: -------------------------------------------------------------------------------- 1 | Mo2 2 | 1.0 3 | 3.1617699325125632e+00 0.0000000000000000e+00 0.0000000000000000e+00 4 | -2.9607253805968378e-17 3.1617699325125632e+00 0.0000000000000000e+00 5 | -6.1517551630255350e-18 -4.3742379676789617e-17 3.1617699325125632e+00 6 | Mo 7 | 2 8 | Cartesian 9 | 0.0000000000 0.0000000000 0.0000000000 10 | 1.5808849663 1.5808849663 1.5808849663 11 | -------------------------------------------------------------------------------- /tests/auto_test/equi/vasp/CONTCAR_V_bcc: -------------------------------------------------------------------------------- 1 | V2 2 | 1.0000000000000000 3 | 2.9975462819866885 0.0000000000000000 0.0000000000000000 4 | 0.0000000000000000 2.9975462819866885 0.0000000000000000 5 | 0.0000000000000000 0.0000000000000000 2.9975462819866885 6 | V 7 | 2 8 | Direct 9 | 0.0000000000000000 0.0000000000000000 0.0000000000000000 10 | 0.5000000000000000 0.5000000000000000 0.5000000000000000 11 | 12 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 13 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 14 | -------------------------------------------------------------------------------- /tests/auto_test/equi/vasp/mp-141.vasp: -------------------------------------------------------------------------------- 1 | Yb2 2 | 1.0 3 | 3.852872 0.000000 0.000000 4 | -1.926436 3.336685 0.000000 5 | 0.000000 0.000000 6.377047 6 | Yb 7 | 2 8 | direct 9 | 0.333333 0.666667 0.250000 Yb 10 | 0.666667 0.333333 0.750000 Yb 11 | -------------------------------------------------------------------------------- /tests/auto_test/output/gamma_00/task.000000/in.lammps: -------------------------------------------------------------------------------- 1 | ../in.lammps -------------------------------------------------------------------------------- /tests/auto_test/output/gamma_00/task.000000/inter.json: -------------------------------------------------------------------------------- 1 | { 2 | "type": "deepmd", 3 | "model": "frozen_model.pb", 4 | "deepmd_version": "2.1.0", 5 | "type_map": { 6 | "Mo": 0 7 | } 8 | } 9 | -------------------------------------------------------------------------------- /tests/auto_test/output/gamma_00/task.000000/miller.json: -------------------------------------------------------------------------------- 1 | [ 2 | 1, 3 | 1, 4 | 0 5 | ] 6 | -------------------------------------------------------------------------------- /tests/auto_test/output/gamma_00/task.000000/task.json: -------------------------------------------------------------------------------- 1 | { 2 | "type": "gamma", 3 | "skip": false, 4 | "lattice_type": "bcc", 5 | "miller_index": [ 6 | 1, 7 | 1, 8 | 0 9 | ], 10 | "displace_direction": [ 11 | 1, 12 | 1, 13 | 1 14 | ], 15 | "min_supercell_size": [ 16 | 5, 17 | 5, 18 | 10 19 | ], 20 | "min_vacuum_size": 20, 21 | "add_fix": [ 22 | "true", 23 | "true", 24 | "false" 25 | ], 26 | "n_steps": 20, 27 | "reproduce": false, 28 | "cal_type": "relaxation", 29 | "cal_setting": { 30 | "relax_pos": true, 31 | "relax_shape": false, 32 | "relax_vol": false 33 | } 34 | } 35 | -------------------------------------------------------------------------------- /tests/auto_test/output/gamma_00/task.000001/in.lammps: -------------------------------------------------------------------------------- 1 | ../in.lammps -------------------------------------------------------------------------------- /tests/auto_test/output/gamma_00/task.000001/inter.json: -------------------------------------------------------------------------------- 1 | { 2 | "type": "deepmd", 3 | "model": "frozen_model.pb", 4 | "deepmd_version": "2.1.0", 5 | "type_map": { 6 | "Mo": 0 7 | } 8 | } 9 | -------------------------------------------------------------------------------- /tests/auto_test/output/gamma_00/task.000001/miller.json: -------------------------------------------------------------------------------- 1 | [ 2 | 1, 3 | 1, 4 | 0 5 | ] 6 | -------------------------------------------------------------------------------- /tests/auto_test/output/gamma_00/task.000001/task.json: -------------------------------------------------------------------------------- 1 | { 2 | "type": "gamma", 3 | "skip": false, 4 | "lattice_type": "bcc", 5 | "miller_index": [ 6 | 1, 7 | 1, 8 | 0 9 | ], 10 | "displace_direction": [ 11 | 1, 12 | 1, 13 | 1 14 | ], 15 | "min_supercell_size": [ 16 | 5, 17 | 5, 18 | 10 19 | ], 20 | "min_vacuum_size": 20, 21 | "add_fix": [ 22 | "true", 23 | "true", 24 | "false" 25 | ], 26 | "n_steps": 20, 27 | "reproduce": false, 28 | "cal_type": "relaxation", 29 | "cal_setting": { 30 | "relax_pos": true, 31 | "relax_shape": false, 32 | "relax_vol": false 33 | } 34 | } 35 | -------------------------------------------------------------------------------- /tests/auto_test/output/gamma_00/task.000002/in.lammps: -------------------------------------------------------------------------------- 1 | ../in.lammps -------------------------------------------------------------------------------- /tests/auto_test/output/gamma_00/task.000002/inter.json: -------------------------------------------------------------------------------- 1 | { 2 | "type": "deepmd", 3 | "model": "frozen_model.pb", 4 | "deepmd_version": "2.1.0", 5 | "type_map": { 6 | "Mo": 0 7 | } 8 | } 9 | -------------------------------------------------------------------------------- /tests/auto_test/output/gamma_00/task.000002/miller.json: -------------------------------------------------------------------------------- 1 | [ 2 | 1, 3 | 1, 4 | 0 5 | ] 6 | -------------------------------------------------------------------------------- /tests/auto_test/output/gamma_00/task.000002/task.json: -------------------------------------------------------------------------------- 1 | { 2 | "type": "gamma", 3 | "skip": false, 4 | "lattice_type": "bcc", 5 | "miller_index": [ 6 | 1, 7 | 1, 8 | 0 9 | ], 10 | "displace_direction": [ 11 | 1, 12 | 1, 13 | 1 14 | ], 15 | "min_supercell_size": [ 16 | 5, 17 | 5, 18 | 10 19 | ], 20 | "min_vacuum_size": 20, 21 | "add_fix": [ 22 | "true", 23 | "true", 24 | "false" 25 | ], 26 | "n_steps": 20, 27 | "reproduce": false, 28 | "cal_type": "relaxation", 29 | "cal_setting": { 30 | "relax_pos": true, 31 | "relax_shape": false, 32 | "relax_vol": false 33 | } 34 | } 35 | -------------------------------------------------------------------------------- /tests/auto_test/test_vasp_kspacing.py: -------------------------------------------------------------------------------- 1 | import glob 2 | import os 3 | import sys 4 | import unittest 5 | 6 | import numpy as np 7 | 8 | sys.path.insert(0, os.path.abspath(os.path.join(os.path.dirname(__file__), ".."))) 9 | __package__ = "auto_test" 10 | 11 | from .context import ( 12 | make_kspacing_kpoints, 13 | setUpModule, # noqa: F401 14 | ) 15 | 16 | 17 | class TestVASPMakeKpoint(unittest.TestCase): 18 | def test_gf_all(self): 19 | kspacing = 0.16 20 | gamma = False 21 | all_test = glob.glob(os.path.join("data.vasp.kp.gf", "test.*")) 22 | for ii in all_test: 23 | ret = make_kspacing_kpoints(os.path.join(ii, "POSCAR"), kspacing, gamma) 24 | kp = [int(jj) for jj in (ret.split("\n")[3].split())] 25 | kp_ref = list(np.loadtxt(os.path.join(ii, "kp.ref"), dtype=int)) 26 | self.assertTrue(kp == kp_ref) 27 | -------------------------------------------------------------------------------- /tests/auto_test/vasp_input/INCAR: -------------------------------------------------------------------------------- 1 | #Parameters 2 | SYSTEM = dpgen 3 | PREC = A 4 | ISART = 0 5 | ICHARG = 2 6 | #Electronic Relaxation 7 | ENCUT = 650 8 | NELM = 100 9 | NELMIN = 6 10 | NELMDL = -5 11 | EDIFF = 1e-06 12 | LREAL = False 13 | ALGO = Fast # or normal 14 | #Ionic relaxation 15 | IBRION = -1 16 | ISIF = 2 17 | ISYM = 0 18 | NSW = 0 19 | ISMEAR = 0 20 | SIGMA = 0.1 21 | # Write flags 22 | LWAVE = False 23 | LCHARG = False 24 | #parallel related 25 | #KPAR = 4 26 | #NPAR = 1 27 | KSPACING = 0.1 28 | KGAMMA = False 29 | 30 | PSTRESS = 0.0 31 | -------------------------------------------------------------------------------- /tests/auto_test/vasp_input/INCAR.md: -------------------------------------------------------------------------------- 1 | #Parameters 2 | SYSTEM = dpgen 3 | PREC = A 4 | ISART = 0 5 | ICHARG = 2 6 | #Electronic Relaxation 7 | ENCUT = 650 8 | NELM = 100 9 | NELMIN = 6 10 | NELMDL = -5 11 | EDIFF = 1e-06 12 | LREAL = False 13 | ALGO = Fast # or normal 14 | #Ionic relaxation 15 | IBRION = 0 16 | ISIF = 2 17 | #EDIFFG = -0.01 # useless for MD 18 | ISYM = 0 19 | NSW = 10 20 | ISMEAR = 0 21 | SIGMA = 0.1 22 | # MD related 23 | SMASS = 0 24 | POTIM = 2 25 | TEBEG = 100 26 | TEEND = 100 27 | NBLOCK = 1 28 | KBLOCK = 100 29 | # Write flags 30 | LWAVE = False 31 | LCHARG = False 32 | #parallel related 33 | #KPAR = 4 34 | #NPAR = 1 35 | KSPACING = 0.1 36 | KGAMMA = False 37 | 38 | PSTRESS = 0.0 39 | -------------------------------------------------------------------------------- /tests/auto_test/vasp_input/INCAR.rlx: -------------------------------------------------------------------------------- 1 | #Parameters 2 | SYSTEM = dpgen 3 | PREC = A 4 | ISART = 0 5 | ICHARG = 2 6 | #Electronic Relaxation 7 | ENCUT = 650 8 | NELM = 100 9 | NELMIN = 6 10 | NELMDL = -5 11 | EDIFF = 1e-06 12 | LREAL = False 13 | ALGO = Fast # or normal 14 | #Ionic relaxation 15 | IBRION = 2 16 | POTIM = 0.2 17 | ISIF = 3 18 | EDIFFG = -0.01 19 | ISYM = 0 20 | NSW = 100 21 | ISMEAR = 0 22 | SIGMA = 0.1 23 | # Write flags 24 | LWAVE = False 25 | LCHARG = False 26 | #parallel related 27 | #KPAR = 4 28 | #NPAR = 1 29 | KSPACING = 0.2 30 | KGAMMA = False 31 | 32 | PSTRESS = 0.0 33 | -------------------------------------------------------------------------------- /tests/auto_test/vasp_input/INCAR_Mo: -------------------------------------------------------------------------------- 1 | #Parameters 2 | SYSTEM = Mo_hcp 3 | PREC = Accurate 4 | ISTART = 0 5 | ICHARG = 2 6 | #Electronic Relaxation 7 | ENCUT = 800 # test 8 | NELM = 100 9 | NELMIN = 6 10 | NELMDL = -5 11 | EDIFF = 1e-06 # test 12 | LREAL = False 13 | ALGO = Normal # or normal 14 | #Ionic relaxation 15 | IBRION = 2 16 | #POTIM = 0.3 17 | ISIF = 3 18 | EDIFFG = -0.01 # test 19 | #ISYM = 0 20 | NSW = 100 21 | ISMEAR = 1 22 | SIGMA = 0.1 # test 23 | # Write flags 24 | LWAVE = False 25 | LCHARG = False 26 | #parallel related 27 | #KPAR = 16 28 | NPAR = 4 29 | #KPAR = 1 30 | KSPACING = 0.1 # test 31 | KGAMMA = False 32 | 33 | PSTRESS = 0.0 34 | -------------------------------------------------------------------------------- /tests/auto_test/vasp_input/POTCAR: -------------------------------------------------------------------------------- 1 | bf8505dd-84b6-4fcc-a32c-3e1768b8a119 2 | -------------------------------------------------------------------------------- /tests/auto_test/vasp_input/POTCAR_Mo: -------------------------------------------------------------------------------- 1 | 2731df97e41766cc617548c5a8267718fdef1f509ac6bafa01e745abea2bdfaa 2 | -------------------------------------------------------------------------------- /tests/auto_test/vasp_input/POT_Al: -------------------------------------------------------------------------------- 1 | Al POTCAR PBE 2 | -------------------------------------------------------------------------------- /tests/data/Cu.STRU: -------------------------------------------------------------------------------- 1 | ATOMIC_SPECIES 2 | Cu 63.550 Cu_ONCV_PBE-1.0.upf 3 | 4 | LATTICE_CONSTANT 5 | 1.8897261254578281 6 | 7 | LATTICE_VECTORS 8 | 3.76 0.0 0.0 9 | 0.0 3.76 0.0 10 | 0.0 0.0 3.76 11 | 12 | ATOMIC_POSITIONS 13 | Cartesian # Cartesian(Unit is LATTICE_CONSTANT) 14 | Cu 15 | 0.0 16 | 1 17 | 1.880000000000 0.000000000000 1.880000000000 1 1 1 18 | -------------------------------------------------------------------------------- /tests/data/INCAR_metal_rlx_low: -------------------------------------------------------------------------------- 1 | #Parameters 2 | SYSTEM = dpgen 3 | PREC = Normal 4 | ISART = 0 5 | ICHARG = 2 6 | #Electronic Relaxation 7 | ENCUT = 500 8 | NELM = 100 9 | NELMIN = 6 10 | NELMDL = -5 11 | EDIFF = 1e-06 12 | LREAL = False 13 | ALGO = Fast # or normal 14 | #Ionic relaxation 15 | IBRION = 2 16 | POTIM = 0.2 17 | ISIF = 3 18 | EDIFFG = -0.05 19 | ISYM = 0 20 | NSW = 50 21 | ISMEAR = 1 22 | SIGMA = 0.22 23 | # Write flags 24 | LWAVE = False 25 | LCHARG = False 26 | #parallel related 27 | #KPAR = 16 28 | NPAR = 4 29 | KSPACING = 0.3 30 | KGAMMA = False 31 | 32 | PSTRESS = 0.0 33 | -------------------------------------------------------------------------------- /tests/data/POSCAR: -------------------------------------------------------------------------------- 1 | FCC : a = 4.100000 2 | 4.0999999999999996 3 | 1.0000000000000000 0.0000000000000000 0.0000000000000000 4 | 0.0000000000000000 1.0000000000000000 0.0000000000000000 5 | 0.0000000000000000 0.0000000000000000 1.0000000000000000 6 | Al 7 | 4 8 | Direct 9 | 0.0000000000000000 0.0000000000000000 0.0000000000000000 10 | 0.5000000000000000 0.5000000000000000 0.0000000000000000 11 | 0.5000000000000000 0.0000000000000000 0.5000000000000000 12 | 0.0000000000000000 0.5000000000000000 0.5000000000000000 13 | -------------------------------------------------------------------------------- /tests/data/POTCAR: -------------------------------------------------------------------------------- 1 | 2 | -------------------------------------------------------------------------------- /tests/data/STRU.hcp: -------------------------------------------------------------------------------- 1 | ATOMIC_SPECIES 2 | Al 26.982 Al.PD04.PBE.UPF 3 | 4 | NUMERICAL_ORBITAL 5 | ./Al_gga_10au_100Ry_3s3p3d.orb 6 | 7 | LATTICE_CONSTANT 8 | 1.889716 9 | 10 | LATTICE_VECTORS 11 | 1.42857 -2.47436 0.00000 12 | 1.42857 2.47436 0.00000 13 | 0.00000 0.00000 9.29698 14 | 15 | ATOMIC_POSITIONS 16 | Direct 17 | Al 18 | 0.0 19 | 4 20 | 0.0000000 0.0000000 0.5000000 1 1 1 21 | 0.6666670 0.3333330 0.7500000 1 1 1 22 | 0.0000000 0.0000000 0.0000000 1 1 1 23 | 0.3333330 0.6666670 0.2500000 1 1 1 24 | -------------------------------------------------------------------------------- /tests/data/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/dpgen/9b5fab47702f2ec8dafa2aebda26f931e229d5e7/tests/data/__init__.py -------------------------------------------------------------------------------- /tests/data/abacus.in/INPUT: -------------------------------------------------------------------------------- 1 | INPUT_PARAMETERS 2 | 3 | calculation relax 4 | atom_file STRU 5 | kpoint_file KPT 6 | pseudo_dir ./ 7 | ntype 2 8 | symmetry 1 9 | ecutwfc 90 10 | 11 | npool 4 12 | charge_extrap second-order 13 | mixing_type pulay 14 | mixing_beta 0.4 15 | dr2 1e-6 16 | nstep 3 17 | force_thr_ev 0.02 18 | move_method cg 19 | out_stru 0 20 | -------------------------------------------------------------------------------- /tests/data/abacus.in/INPUT.md: -------------------------------------------------------------------------------- 1 | INPUT_PARAMETERS 2 | 3 | calculation md 4 | atom_file STRU 5 | kpoint_file KPT 6 | pseudo_dir ./ 7 | ntype 2 8 | symmetry 1 9 | ecutwfc 90 10 | 11 | npool 4 12 | charge_extrap second-order 13 | mixing_type pulay 14 | mixing_beta 0.4 15 | dr2 1e-6 16 | nstep 1 17 | force_thr_ev 0.02 18 | move_method cg 19 | out_stru 0 20 | -------------------------------------------------------------------------------- /tests/data/abacus.in/KPT: -------------------------------------------------------------------------------- 1 | K_POINTS 2 | 0 3 | Gamma 4 | 10 10 10 0 0 0 5 | -------------------------------------------------------------------------------- /tests/data/abacus.out/energy.raw: -------------------------------------------------------------------------------- 1 | -2.194176123439999913e+02 2 | -2.194929689141850133e+02 3 | -2.196084128243170142e+02 4 | -2.196339131271809890e+02 5 | -2.194202173360000074e+02 6 | -2.194938055581540084e+02 7 | -2.196077839102829898e+02 8 | -2.196330220266449942e+02 9 | -------------------------------------------------------------------------------- /tests/data/abacus.out/type.raw: -------------------------------------------------------------------------------- 1 | 0 2 | 0 3 | 0 4 | 0 5 | 1 6 | -------------------------------------------------------------------------------- /tests/data/abacus.out/type_map.raw: -------------------------------------------------------------------------------- 1 | H 2 | C 3 | -------------------------------------------------------------------------------- /tests/data/al.json: -------------------------------------------------------------------------------- 1 | { 2 | "cell_type": "fcc", 3 | "super_cell": [ 4 | 1, 5 | 1, 6 | 1 7 | ], 8 | "elements": [ 9 | "Al" 10 | ], 11 | "from_poscar": false, 12 | "from_poscar_path": "example/POSCAR", 13 | "potcars": [ 14 | "example/POTCAR" 15 | ], 16 | "relax_incar": "example/INCAR.rlx", 17 | "md_incar": "example/INCAR.md", 18 | "scale": [ 19 | 1.0 20 | ], 21 | "skip_relax": false, 22 | "pert_numb": 2, 23 | "md_nstep": 1, 24 | "pert_box": 0.03, 25 | "pert_atom": 0.01, 26 | "coll_ndata": 10, 27 | "type_map": [ 28 | "Mg", 29 | "Al" 30 | ], 31 | "_comment1": "that's all" 32 | } 33 | -------------------------------------------------------------------------------- /tests/data/alloy.json: -------------------------------------------------------------------------------- 1 | { 2 | "cell_type": "fcc", 3 | "latt": 2.4, 4 | "super_cell": [ 5 | 1, 6 | 1, 7 | 1 8 | ], 9 | "elements": [ 10 | "Al", 11 | "Mg" 12 | ], 13 | "from_poscar": false, 14 | "from_poscar_path": "example/POSCAR", 15 | "potcars": [ 16 | "./POTCAR", 17 | "./POTCAR" 18 | ], 19 | "relax_incar": "./INCAR_metal_rlx_low", 20 | "md_incar": "example/INCAR.md", 21 | "scale": [ 22 | 1.0 23 | ], 24 | "skip_relax": true, 25 | "pert_numb": 3, 26 | "md_nstep": 1, 27 | "pert_box": 0.03, 28 | "pert_atom": 0.01, 29 | "coll_ndata": 3, 30 | "_comment1": "that's all" 31 | } 32 | -------------------------------------------------------------------------------- /tests/data/context.py: -------------------------------------------------------------------------------- 1 | import os 2 | import sys 3 | 4 | sys.path.insert(0, os.path.abspath(os.path.join(os.path.dirname(__file__), "..", ".."))) 5 | from dpgen.data.gen import * # noqa: F403 6 | 7 | param_file = "al.json" 8 | abacus_param_file = "ch4.json" 9 | abacus_stru_file = "STRU.hcp" 10 | 11 | 12 | def setUpModule(): 13 | os.chdir(os.path.abspath(os.path.dirname(__file__))) 14 | -------------------------------------------------------------------------------- /tests/data/context_bulk.py: -------------------------------------------------------------------------------- 1 | import os 2 | import sys 3 | 4 | import numpy as np 5 | 6 | sys.path.insert(0, os.path.abspath(os.path.join(os.path.dirname(__file__), "..", ".."))) 7 | from dpgen.data.gen import * # noqa: F403 8 | 9 | param_file = "alloy.json" 10 | abacus_param_file = "CuW.json" 11 | 12 | abacus_ref_Cu_coord = 3.76 * np.array( 13 | [[0.5, 0, 0.5], [0.5, 0, 1.5], [0.5, 1, 0.5], [0.5, 1, 1.5]] 14 | ) 15 | -------------------------------------------------------------------------------- /tests/data/context_surf.py: -------------------------------------------------------------------------------- 1 | import os 2 | import sys 3 | 4 | sys.path.insert(0, os.path.abspath(os.path.join(os.path.dirname(__file__), "..", ".."))) 5 | from dpgen.data.surf import * # noqa: F403 6 | 7 | param_file = "surf.json" 8 | -------------------------------------------------------------------------------- /tests/data/context_surf_poscar.py: -------------------------------------------------------------------------------- 1 | import os 2 | import sys 3 | 4 | sys.path.insert(0, os.path.abspath(os.path.join(os.path.dirname(__file__), "..", ".."))) 5 | from dpgen.data.surf import * # noqa: F403 6 | 7 | param_file = "surf_poscar.json" 8 | -------------------------------------------------------------------------------- /tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000000/INPUT: -------------------------------------------------------------------------------- 1 | INPUT_PARAMETERS 2 | 3 | calculation md 4 | pseudo_dir ./ 5 | ntype 2 6 | symmetry 1 7 | ecutwfc 90 8 | 9 | mixing_type pulay 10 | mixing_beta 0.4 11 | basis_type lcao 12 | md_nstep 3 13 | cal_stress 1 14 | deepks_model model.ptg 15 | 16 | md_tfirst 10 17 | md_tfreq 0.1 18 | -------------------------------------------------------------------------------- /tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000000/STRU: -------------------------------------------------------------------------------- 1 | ATOMIC_SPECIES 2 | H 1.008 H_ONCV_PBE-1.0.upf 3 | C 12.010 C_ONCV_PBE-1.0.upf 4 | 5 | LATTICE_CONSTANT 6 | 1.8897261254578281 7 | 8 | LATTICE_VECTORS 9 | 9.500003790418825 0.0 0.0 10 | 0.0 9.500003790418825 0.0 11 | 0.0 0.0 9.500003790418825 12 | 13 | ATOMIC_POSITIONS 14 | Cartesian # Cartesian(Unit is LATTICE_CONSTANT) 15 | H 16 | 0.0 17 | 4 18 | 5.113541511412 3.863321620159 3.422849404241 1 1 1 19 | 3.744792402058 4.563437069250 4.165241539141 1 1 1 20 | 5.246389147225 5.374789014111 4.205651315346 1 1 1 21 | 5.018535899770 3.954367806503 5.125120082345 1 1 1 22 | C 23 | 0.0 24 | 1 25 | 4.780862617100 4.438958260529 4.229719202017 1 1 1 26 | 27 | NUMERICAL_ORBITAL 28 | H_gga_8au_60Ry_2s1p.orb 29 | C_gga_8au_60Ry_2s2p1d.orb 30 | 31 | NUMERICAL_DESCRIPTOR 32 | jle.orb 33 | -------------------------------------------------------------------------------- /tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000001/INPUT: -------------------------------------------------------------------------------- 1 | INPUT_PARAMETERS 2 | 3 | calculation md 4 | pseudo_dir ./ 5 | ntype 2 6 | symmetry 1 7 | ecutwfc 90 8 | 9 | mixing_type pulay 10 | mixing_beta 0.4 11 | basis_type lcao 12 | md_nstep 3 13 | cal_stress 1 14 | deepks_model model.ptg 15 | 16 | md_tfirst 10 17 | md_tfreq 0.1 18 | -------------------------------------------------------------------------------- /tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000001/STRU: -------------------------------------------------------------------------------- 1 | ATOMIC_SPECIES 2 | H 1.008 H_ONCV_PBE-1.0.upf 3 | C 12.010 C_ONCV_PBE-1.0.upf 4 | 5 | LATTICE_CONSTANT 6 | 1.8897261254578281 7 | 8 | LATTICE_VECTORS 9 | 9.37644206717057 0.0 0.0 10 | -0.014813577222070317 9.326697659660574 0.0 11 | -0.1523571207181622 -0.1557268613107592 9.522274826700935 12 | 13 | ATOMIC_POSITIONS 14 | Cartesian # Cartesian(Unit is LATTICE_CONSTANT) 15 | H 16 | 0.0 17 | 4 18 | 5.112066187378 3.862243345891 3.417909125283 1 1 1 19 | 3.744498473484 4.562973797398 4.166757218402 1 1 1 20 | 5.245366521375 5.379019566172 4.209449753704 1 1 1 21 | 5.018512728297 3.953726845718 5.124105837070 1 1 1 22 | C 23 | 0.0 24 | 1 25 | 4.782575995526 4.437421837856 4.229112966039 1 1 1 26 | 27 | NUMERICAL_ORBITAL 28 | H_gga_8au_60Ry_2s1p.orb 29 | C_gga_8au_60Ry_2s2p1d.orb 30 | 31 | NUMERICAL_DESCRIPTOR 32 | jle.orb 33 | -------------------------------------------------------------------------------- /tests/data/vasp.in/INCAR.rlx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/dpgen/9b5fab47702f2ec8dafa2aebda26f931e229d5e7/tests/data/vasp.in/INCAR.rlx -------------------------------------------------------------------------------- /tests/database/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/dpgen/9b5fab47702f2ec8dafa2aebda26f931e229d5e7/tests/database/__init__.py -------------------------------------------------------------------------------- /tests/database/context.py: -------------------------------------------------------------------------------- 1 | import os 2 | import sys 3 | 4 | sys.path.insert(0, os.path.abspath(os.path.join(os.path.dirname(__file__), "..", ".."))) 5 | import dpgen # noqa: F401 6 | from dpgen.database.entry import Entry # noqa: F401 7 | from dpgen.database.run import parsing_vasp # noqa: F401 8 | from dpgen.database.vasp import DPPotcar, VaspInput # noqa: F401 9 | 10 | 11 | def setUpModule(): 12 | os.chdir(os.path.abspath(os.path.dirname(__file__))) 13 | -------------------------------------------------------------------------------- /tests/database/init.tar.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/dpgen/9b5fab47702f2ec8dafa2aebda26f931e229d5e7/tests/database/init.tar.gz -------------------------------------------------------------------------------- /tests/database/iter.000000.tar.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/dpgen/9b5fab47702f2ec8dafa2aebda26f931e229d5e7/tests/database/iter.000000.tar.gz -------------------------------------------------------------------------------- /tests/generator/C.SG15.PBE.UPF: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/dpgen/9b5fab47702f2ec8dafa2aebda26f931e229d5e7/tests/generator/C.SG15.PBE.UPF -------------------------------------------------------------------------------- /tests/generator/C.psf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/dpgen/9b5fab47702f2ec8dafa2aebda26f931e229d5e7/tests/generator/C.psf -------------------------------------------------------------------------------- /tests/generator/C_HSCV_PBE-1.0.UPF: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/dpgen/9b5fab47702f2ec8dafa2aebda26f931e229d5e7/tests/generator/C_HSCV_PBE-1.0.UPF -------------------------------------------------------------------------------- /tests/generator/H.SG15.PBE.UPF: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/dpgen/9b5fab47702f2ec8dafa2aebda26f931e229d5e7/tests/generator/H.SG15.PBE.UPF -------------------------------------------------------------------------------- /tests/generator/H.psf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/dpgen/9b5fab47702f2ec8dafa2aebda26f931e229d5e7/tests/generator/H.psf -------------------------------------------------------------------------------- /tests/generator/H_HSCV_PBE-1.0.UPF: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/dpgen/9b5fab47702f2ec8dafa2aebda26f931e229d5e7/tests/generator/H_HSCV_PBE-1.0.UPF -------------------------------------------------------------------------------- /tests/generator/KNOWN_ISSUES: -------------------------------------------------------------------------------- 1 | make_lammps_input not tested 2 | make_vasp_incar not tested 3 | make_pwscf_incar not tested 4 | -------------------------------------------------------------------------------- /tests/generator/N.SG15.PBE.UPF: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/dpgen/9b5fab47702f2ec8dafa2aebda26f931e229d5e7/tests/generator/N.SG15.PBE.UPF -------------------------------------------------------------------------------- /tests/generator/N.psf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/dpgen/9b5fab47702f2ec8dafa2aebda26f931e229d5e7/tests/generator/N.psf -------------------------------------------------------------------------------- /tests/generator/N_HSCV_PBE-1.0.UPF: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/dpgen/9b5fab47702f2ec8dafa2aebda26f931e229d5e7/tests/generator/N_HSCV_PBE-1.0.UPF -------------------------------------------------------------------------------- /tests/generator/__init__.py: -------------------------------------------------------------------------------- 1 | # disable logging 2 | import logging 3 | 4 | logging.disable(logging.CRITICAL) 5 | -------------------------------------------------------------------------------- /tests/generator/abacus/INPUT.diy: -------------------------------------------------------------------------------- 1 | ecutwfc 80 2 | scf_thr 1e-7 3 | scf_nmax 50 4 | basis_type pw 5 | gamma_only 1 6 | dft_functional pbe 7 | mixing_type pulay 8 | mixing_beta 0.4 9 | symmetry 1 10 | nbands 5 11 | nspin 1 12 | ks_solver cg 13 | smearing_method fixed 14 | smearing_sigma 0.001 15 | cal_force 1 16 | cal_stress 1 17 | deepks_out_labels 0 18 | deepks_descriptor_lmax 0 19 | deepks_scf 0 20 | deepks_model model.ptg 21 | _kspacing 0.04 22 | -------------------------------------------------------------------------------- /tests/generator/abacus/KPT: -------------------------------------------------------------------------------- 1 | K_POINTS 2 | 0 3 | Gamma 4 | 2 2 2 0 0 0 5 | -------------------------------------------------------------------------------- /tests/generator/amber/MON.parm7: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/dpgen/9b5fab47702f2ec8dafa2aebda26f931e229d5e7/tests/generator/amber/MON.parm7 -------------------------------------------------------------------------------- /tests/generator/amber/init_-1.20.disang: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/dpgen/9b5fab47702f2ec8dafa2aebda26f931e229d5e7/tests/generator/amber/init_-1.20.disang -------------------------------------------------------------------------------- /tests/generator/amber/init_-1.20.rst7: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/dpgen/9b5fab47702f2ec8dafa2aebda26f931e229d5e7/tests/generator/amber/init_-1.20.rst7 -------------------------------------------------------------------------------- /tests/generator/check_bad_box/bad.height.POSCAR: -------------------------------------------------------------------------------- 1 | Si8 2 | 1.0 3 | 1.5044712174663648e+01 0.0000000000000000e+00 0.0000000000000000e+00 4 | 2.1550292128393154e+00 4.6052924123850527e+00 0.0000000000000000e+00 5 | -4.8723010805707583e+00 -2.0033682930713113e+00 1.5924563614826326e+00 6 | Si 7 | 8 8 | Cartesian 9 | 4.9743339600 0.3464058271 1.0711743625 10 | -0.3457810400 2.5396598271 1.1364543625 11 | 8.0859689600 0.8673568271 0.7907843625 12 | 8.6812089600 -1.3051601729 1.3749843625 13 | 3.4236889600 2.1462798271 0.9487443625 14 | 10.9770889600 0.2924648271 0.3900343625 15 | 2.4104489600 3.8329998271 -0.0757256375 16 | 5.9863139600 2.6933598271 -0.0617356375 17 | -------------------------------------------------------------------------------- /tests/generator/check_bad_box/bad.length.lammpstrj: -------------------------------------------------------------------------------- 1 | ITEM: TIMESTEP 2 | 5280 3 | ITEM: NUMBER OF ATOMS 4 | 8 5 | ITEM: BOX BOUNDS xy xz yz pp pp pp 6 | -9.8598738203143235e+00 2.5613607315592056e+01 2.2564569351176282e+00 7 | 2.0941875002685144e+00 4.1475715876280130e+00 8.0019818936636522e+00 8 | 1.1929631605542741e+00 4.3055923370457059e+00 7.7239367239652201e-01 9 | ITEM: ATOMS id type x y z 10 | 1 1 -4.99391 3.35438 2.10847 11 | 2 1 -0.969424 2.43249 2.0988 12 | 3 1 7.28407 2.8735 2.62347 13 | 4 1 12.7535 2.79479 2.52587 14 | 5 1 11.2843 3.48997 4.38948 15 | 6 1 18.5323 3.79371 3.76776 16 | 7 1 22.4848 3.28742 3.92357 17 | 8 1 4.68871 3.71 3.677 18 | -------------------------------------------------------------------------------- /tests/generator/check_bad_box/good.lammpstrj: -------------------------------------------------------------------------------- 1 | ITEM: TIMESTEP 2 | 1000 3 | ITEM: NUMBER OF ATOMS 4 | 8 5 | ITEM: BOX BOUNDS xy xz yz pp pp pp 6 | 1.8139178622650964e-01 5.3315679568790921e+00 6.0140898224392482e-02 7 | 1.5585645904442166e-01 5.2801927596078837e+00 -4.2475821618813588e-02 8 | 1.7257600456519429e-01 5.3259794930348008e+00 -3.3316196847694178e-02 9 | ITEM: ATOMS id type x y z 10 | 1 1 1.56205 1.38625 1.45027 11 | 2 1 2.81674 2.78587 0.383858 12 | 3 1 1.42276 3.82071 4.00808 13 | 4 1 2.70217 5.14268 2.79767 14 | 5 1 3.8694 1.49549 4.01017 15 | 6 1 5.26061 2.60465 2.6905 16 | 7 1 4.17094 4.22066 1.50687 17 | 8 1 0.254383 0.28016 5.15933 18 | -------------------------------------------------------------------------------- /tests/generator/cp2k_basis_pp_file/BASIS_MOLOPT: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/dpgen/9b5fab47702f2ec8dafa2aebda26f931e229d5e7/tests/generator/cp2k_basis_pp_file/BASIS_MOLOPT -------------------------------------------------------------------------------- /tests/generator/cp2k_basis_pp_file/GTH_POTENTIALS: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/dpgen/9b5fab47702f2ec8dafa2aebda26f931e229d5e7/tests/generator/cp2k_basis_pp_file/GTH_POTENTIALS -------------------------------------------------------------------------------- /tests/generator/cp2k_basis_pp_file/dftd3.dat: 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4.754007310000000430e+00 0.000000000000000000e+00 -1.195406200000000002e-01 -1.088262499999999994e-01 4.618807910000000128e+00 4 | -------------------------------------------------------------------------------- /tests/generator/data/deepmd/coord.raw: -------------------------------------------------------------------------------- 1 | 4.410330000000000084e+00 4.624019999999999797e+00 1.331000000000000065e-02 4.356849999999999667e+00 2.289839999999999876e+00 2.193369999999999820e+00 2.209970000000000212e+00 2.339739999999999931e+00 3.214999999999999802e-02 2.190129999999999910e+00 4.585219999999999629e+00 2.280159999999999965e+00 2 | 1.480200000000000127e-01 4.849059999999999704e+00 7.040000000000000251e-03 2.447540000000000049e+00 4.852389999999999759e+00 2.434349999999999792e+00 2.443540000000000045e+00 2.427869999999999973e+00 1.379999999999999933e-03 2.872999999999999859e-02 2.446180000000000021e+00 2.445219999999999949e+00 3 | 2.187139999999999862e+00 2.286319999999999908e+00 4.616209999999999702e+00 -1.001299999999999968e-01 2.317450000000000010e+00 2.319550000000000001e+00 2.188919999999999977e+00 4.686860000000000248e+00 2.291069999999999940e+00 4.652070000000000149e+00 5.800000000000000034e-04 4.210000000000000200e-03 4 | -------------------------------------------------------------------------------- /tests/generator/data/deepmd/energy.raw: -------------------------------------------------------------------------------- 1 | -6.095490629999999577e+00 2 | -5.746722369999999636e+00 3 | -5.993886189999999559e+00 4 | -------------------------------------------------------------------------------- /tests/generator/data/deepmd/set.000/box.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/dpgen/9b5fab47702f2ec8dafa2aebda26f931e229d5e7/tests/generator/data/deepmd/set.000/box.npy -------------------------------------------------------------------------------- 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1.025752548928560021e-01 2 | -3.214604413715990372e+00 -1.986021051318622443e-01 1.165350365617875694e-01 -1.986021051318622443e-01 -3.334183153785495346e+00 -6.194170161787661104e-03 1.165350365617875694e-01 -6.194170161787661104e-03 -3.422123396866884715e+00 3 | -1.919245835289263846e+00 1.788833109485817030e-01 2.749488668747926412e-01 1.788833109485817030e-01 -2.089915665780424092e+00 2.282906165505053930e-01 2.749488668747926412e-01 2.282906165505053930e-01 -1.848234393578201074e+00 4 | -------------------------------------------------------------------------------- /tests/generator/data/mg.fcc.02x02x02: -------------------------------------------------------------------------------- 1 | al.fcc.02x02x02 -------------------------------------------------------------------------------- /tests/generator/gromacs/model_devi_case/em.tpr: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/dpgen/9b5fab47702f2ec8dafa2aebda26f931e229d5e7/tests/generator/gromacs/model_devi_case/em.tpr -------------------------------------------------------------------------------- /tests/generator/gromacs/model_devi_case/index.raw: -------------------------------------------------------------------------------- 1 | 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 -------------------------------------------------------------------------------- /tests/generator/gromacs/model_devi_case/input.json: -------------------------------------------------------------------------------- 1 | { 2 | "graph_file": "/data1/anguse/yuzhi/fep/20210520_gromacs_dpgen/iter.000000/00.train/graph.000.pb", 3 | "box_file": "/data1/anguse/yingze/fep/deepmd/input/box.raw", 4 | "type_file": "/data1/anguse/yuzhi/fep/DP_FF/tyk2/init_data/lig_ejm_31/type.raw", 5 | "index_file": "index.raw", 6 | "lambda": 1.0 7 | } 8 | -------------------------------------------------------------------------------- /tests/generator/gromacs/outputs/model_devi.out: -------------------------------------------------------------------------------- 1 | # step max_devi_e min_devi_e avg_devi_e max_devi_f min_devi_f avg_devi_f 2 | 0 0.00000000e+00 0.00000000e+00 0.00000000e+00 7.71706129e-02 0.00000000e+00 0.00000000e+00 3 | 10 0.00000000e+00 0.00000000e+00 0.00000000e+00 6.34340649e-02 0.00000000e+00 0.00000000e+00 4 | 20 0.00000000e+00 0.00000000e+00 0.00000000e+00 8.21616157e-02 0.00000000e+00 0.00000000e+00 5 | 30 0.00000000e+00 0.00000000e+00 0.00000000e+00 8.14654848e-02 0.00000000e+00 0.00000000e+00 6 | 40 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.25079288e-01 0.00000000e+00 0.00000000e+00 7 | 50 0.00000000e+00 0.00000000e+00 0.00000000e+00 9.32908091e-02 0.00000000e+00 0.00000000e+00 8 | -------------------------------------------------------------------------------- /tests/generator/lmp/input.plumed: -------------------------------------------------------------------------------- 1 | DISTANCE ATOMS=3,5 LABEL=d1 2 | DISTANCE ATOMS=2,4 LABEL=d2 3 | RESTRAINT ARG=d1,d2 AT=V_DIST0,V_DIST1 KAPPA=150.0,150.0 LABEL=restraint 4 | PRINT ARG=restraint.bias 5 | -------------------------------------------------------------------------------- /tests/generator/model.ptg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/dpgen/9b5fab47702f2ec8dafa2aebda26f931e229d5e7/tests/generator/model.ptg -------------------------------------------------------------------------------- /tests/generator/out_data_nbands_esti/POTCAR: -------------------------------------------------------------------------------- 1 | PAW_PBE Al 04Jan2001 2 | 3.00000000000000 3 | parameters from PSCTR are: 4 | TITEL = PAW_PBE Al 04Jan2001 5 | End of Dataset 6 | -------------------------------------------------------------------------------- /tests/generator/out_data_nbands_esti/POTCAR.dbl: -------------------------------------------------------------------------------- 1 | PAW_PBE Mg_sv 12Apr2007 2 | 10.0000000000000 3 | TITEL = PAW_PBE Mg_sv 12Apr2007 4 | End of Dataset 5 | PAW_PBE Al 04Jan2001 6 | 3.00000000000000 7 | TITEL = PAW_PBE Al 04Jan2001 8 | End of Dataset 9 | -------------------------------------------------------------------------------- /tests/generator/out_data_nbands_esti/md.000300K/INCAR: -------------------------------------------------------------------------------- 1 | PREC=A 2 | ENCUT=600 3 | ISYM=0 4 | SYMPREC=1e-10 5 | ALGO=fast 6 | EDIFF=1E-4 7 | LREAL=A 8 | NPAR=2 9 | KPAR=2 10 | 11 | ISTART=0 12 | ICHARG=2 13 | ISIF=2 14 | ISMEAR=-1 15 | SIGMA=0.025851991011651636 16 | IBRION=0 17 | MAXMIX=50 18 | NBLOCK=1 19 | KBLOCK=100 20 | 21 | SMASS=0 22 | POTIM=2 23 | TEBEG=300 24 | TEEND=300 25 | 26 | NSW=2000 27 | 28 | LWAVE=F 29 | LCHARG=F 30 | PSTRESS=0 31 | 32 | KSPACING=0.32 33 | KGAMMA=F 34 | -------------------------------------------------------------------------------- /tests/generator/out_data_nbands_esti/md.000300K/POSCAR: -------------------------------------------------------------------------------- 1 | ../POSCAR -------------------------------------------------------------------------------- /tests/generator/out_data_nbands_esti/md.001000K/INCAR: -------------------------------------------------------------------------------- 1 | PREC=A 2 | ENCUT=600 3 | ISYM=0 4 | SYMPREC=1e-10 5 | ALGO=fast 6 | EDIFF=1E-4 7 | LREAL=A 8 | NPAR=2 9 | KPAR=2 10 | 11 | ISTART=0 12 | ICHARG=2 13 | ISIF=2 14 | ISMEAR=-1 15 | SIGMA=0.08617330337217212 16 | IBRION=0 17 | MAXMIX=50 18 | NBLOCK=1 19 | KBLOCK=100 20 | 21 | SMASS=0 22 | POTIM=2 23 | TEBEG=1000 24 | TEEND=1000 25 | 26 | NSW=2000 27 | 28 | LWAVE=F 29 | LCHARG=F 30 | PSTRESS=0 31 | 32 | KSPACING=0.32 33 | KGAMMA=F 34 | -------------------------------------------------------------------------------- /tests/generator/out_data_nbands_esti/md.001000K/POSCAR: -------------------------------------------------------------------------------- 1 | ../POSCAR -------------------------------------------------------------------------------- /tests/generator/out_data_nbands_esti/md.005000K/INCAR: -------------------------------------------------------------------------------- 1 | PREC=A 2 | ENCUT=600 3 | ISYM=0 4 | SYMPREC=1e-10 5 | ALGO=fast 6 | EDIFF=1E-4 7 | LREAL=A 8 | NPAR=2 9 | KPAR=2 10 | 11 | ISTART=0 12 | ICHARG=2 13 | ISIF=2 14 | ISMEAR=-1 15 | SIGMA=0.43086651686086064 16 | IBRION=0 17 | MAXMIX=50 18 | NBLOCK=1 19 | KBLOCK=100 20 | 21 | SMASS=0 22 | POTIM=2 23 | TEBEG=5000 24 | TEEND=5000 25 | 26 | NSW=2000 27 | 28 | LWAVE=F 29 | LCHARG=F 30 | PSTRESS=0 31 | 32 | KSPACING=0.32 33 | KGAMMA=F 34 | -------------------------------------------------------------------------------- /tests/generator/out_data_nbands_esti/md.005000K/POSCAR: -------------------------------------------------------------------------------- 1 | ../POSCAR -------------------------------------------------------------------------------- /tests/generator/out_data_nbands_esti/md.010000K/INCAR: -------------------------------------------------------------------------------- 1 | PREC=A 2 | ENCUT=600 3 | ISYM=0 4 | SYMPREC=1e-10 5 | ALGO=fast 6 | EDIFF=1E-4 7 | LREAL=A 8 | NPAR=2 9 | KPAR=2 10 | 11 | ISTART=0 12 | ICHARG=2 13 | ISIF=2 14 | ISMEAR=-1 15 | SIGMA=0.8617330337217213 16 | IBRION=0 17 | MAXMIX=50 18 | NBLOCK=1 19 | KBLOCK=100 20 | 21 | SMASS=0 22 | POTIM=1 23 | TEBEG=10000 24 | TEEND=10000 25 | 26 | NSW=4000 27 | 28 | LWAVE=F 29 | LCHARG=F 30 | PSTRESS=0 31 | 32 | KSPACING=0.32 33 | KGAMMA=F 34 | 35 | NBANDS=69 36 | -------------------------------------------------------------------------------- /tests/generator/out_data_nbands_esti/md.010000K/POSCAR: -------------------------------------------------------------------------------- 1 | ../POSCAR -------------------------------------------------------------------------------- /tests/generator/out_data_nbands_esti/md.010000K/POTCAR: -------------------------------------------------------------------------------- 1 | ../POTCAR -------------------------------------------------------------------------------- /tests/generator/out_data_nbands_esti/md.020000K/INCAR: -------------------------------------------------------------------------------- 1 | PREC=A 2 | ENCUT=600 3 | ISYM=0 4 | SYMPREC=1e-10 5 | ALGO=fast 6 | EDIFF=1E-4 7 | LREAL=A 8 | NPAR=2 9 | KPAR=2 10 | 11 | ISTART=0 12 | ICHARG=2 13 | ISIF=2 14 | ISMEAR=-1 15 | SIGMA=1.7234660674434426 16 | IBRION=0 17 | MAXMIX=50 18 | NBLOCK=1 19 | KBLOCK=100 20 | 21 | SMASS=0 22 | POTIM=1 23 | TEBEG=20000 24 | TEEND=20000 25 | 26 | NSW=4000 27 | 28 | LWAVE=F 29 | LCHARG=F 30 | PSTRESS=0 31 | 32 | KSPACING=0.32 33 | KGAMMA=F 34 | 35 | NBANDS=81 36 | -------------------------------------------------------------------------------- /tests/generator/out_data_nbands_esti/md.020000K/POSCAR: -------------------------------------------------------------------------------- 1 | ../POSCAR -------------------------------------------------------------------------------- /tests/generator/out_data_nbands_esti/md.020000K/POTCAR: -------------------------------------------------------------------------------- 1 | ../POTCAR -------------------------------------------------------------------------------- /tests/generator/out_data_nbands_esti/md.040000K/INCAR: -------------------------------------------------------------------------------- 1 | PREC=A 2 | ENCUT=600 3 | ISYM=0 4 | SYMPREC=1e-10 5 | ALGO=fast 6 | EDIFF=1E-4 7 | LREAL=A 8 | NPAR=2 9 | KPAR=2 10 | 11 | ISTART=0 12 | ICHARG=2 13 | ISIF=2 14 | ISMEAR=-1 15 | SIGMA=3.446932134886885 16 | IBRION=0 17 | MAXMIX=50 18 | NBLOCK=1 19 | KBLOCK=100 20 | 21 | SMASS=0 22 | POTIM=0.5 23 | TEBEG=40000 24 | TEEND=40000 25 | 26 | NSW=8000 27 | 28 | LWAVE=F 29 | LCHARG=F 30 | PSTRESS=0 31 | 32 | KSPACING=0.32 33 | KGAMMA=F 34 | 35 | NBANDS=120 36 | 37 | -------------------------------------------------------------------------------- /tests/generator/out_data_nbands_esti/md.040000K/POSCAR: -------------------------------------------------------------------------------- 1 | ../POSCAR -------------------------------------------------------------------------------- /tests/generator/out_data_nbands_esti/md.040000K/POTCAR: -------------------------------------------------------------------------------- 1 | ../POTCAR -------------------------------------------------------------------------------- /tests/generator/out_data_nbands_esti/md.080000K/INCAR: -------------------------------------------------------------------------------- 1 | PREC=A 2 | ENCUT=600 3 | ISYM=0 4 | SYMPREC=1e-10 5 | ALGO=fast 6 | EDIFF=1E-4 7 | LREAL=A 8 | NPAR=2 9 | KPAR=2 10 | 11 | ISTART=0 12 | ICHARG=2 13 | ISIF=2 14 | ISMEAR=-1 15 | SIGMA=6.89386426977377 16 | IBRION=0 17 | MAXMIX=50 18 | NBLOCK=1 19 | KBLOCK=100 20 | 21 | SMASS=0 22 | POTIM=0.5 23 | TEBEG=80000 24 | TEEND=80000 25 | 26 | NSW=8000 27 | 28 | LWAVE=F 29 | LCHARG=F 30 | PSTRESS=0 31 | 32 | KSPACING=0.32 33 | KGAMMA=F 34 | 35 | NBANDS=180 36 | 37 | -------------------------------------------------------------------------------- /tests/generator/out_data_nbands_esti/md.080000K/POSCAR: -------------------------------------------------------------------------------- 1 | ../POSCAR -------------------------------------------------------------------------------- /tests/generator/out_data_nbands_esti/md.080000K/POTCAR: -------------------------------------------------------------------------------- 1 | ../POTCAR -------------------------------------------------------------------------------- /tests/generator/out_data_nbands_esti/md.160000K/INCAR: -------------------------------------------------------------------------------- 1 | PREC=A 2 | ENCUT=600 3 | ISYM=0 4 | SYMPREC=1e-10 5 | ALGO=fast 6 | EDIFF=1E-4 7 | LREAL=A 8 | NPAR=4 9 | KPAR=2 10 | 11 | ISTART=0 12 | ICHARG=2 13 | ISIF=2 14 | ISMEAR=-1 15 | SIGMA=13.78772853954754 16 | IBRION=0 17 | MAXMIX=50 18 | NBLOCK=1 19 | KBLOCK=100 20 | 21 | SMASS=0 22 | POTIM=0.25 23 | TEBEG=160000 24 | TEEND=160000 25 | 26 | NSW=8000 27 | 28 | LWAVE=F 29 | LCHARG=F 30 | PSTRESS=0 31 | 32 | KSPACING=0.64 33 | KGAMMA=F 34 | 35 | NBANDS=400 36 | 37 | -------------------------------------------------------------------------------- /tests/generator/out_data_nbands_esti/md.160000K/POSCAR: -------------------------------------------------------------------------------- 1 | ../POSCAR -------------------------------------------------------------------------------- /tests/generator/out_data_nbands_esti/md.160000K/POTCAR: -------------------------------------------------------------------------------- 1 | ../POTCAR -------------------------------------------------------------------------------- /tests/generator/out_data_nbands_esti/md.240000K/INCAR: -------------------------------------------------------------------------------- 1 | PREC=A 2 | ENCUT=600 3 | ISYM=0 4 | SYMPREC=1e-10 5 | ALGO=fast 6 | EDIFF=1E-4 7 | LREAL=A 8 | NPAR=4 9 | KPAR=2 10 | 11 | ISTART=0 12 | ICHARG=2 13 | ISIF=2 14 | ISMEAR=-1 15 | SIGMA=20.68159280932131 16 | IBRION=0 17 | MAXMIX=50 18 | NBLOCK=1 19 | KBLOCK=100 20 | 21 | SMASS=0 22 | POTIM=0.25 23 | TEBEG=240000 24 | TEEND=240000 25 | 26 | NSW=8000 27 | 28 | LWAVE=F 29 | LCHARG=F 30 | PSTRESS=0 31 | 32 | KSPACING=0.64 33 | KGAMMA=F 34 | 35 | NBANDS=764 36 | 37 | -------------------------------------------------------------------------------- /tests/generator/out_data_nbands_esti/md.240000K/POSCAR: -------------------------------------------------------------------------------- 1 | ../POSCAR -------------------------------------------------------------------------------- /tests/generator/out_data_nbands_esti/md.240000K/POTCAR: -------------------------------------------------------------------------------- 1 | ../POTCAR -------------------------------------------------------------------------------- /tests/generator/out_data_nbands_esti/mgal/INCAR: -------------------------------------------------------------------------------- 1 | PREC=A 2 | ENCUT=600 3 | ISYM=0 4 | SYMPREC=1e-10 5 | ALGO=fast 6 | EDIFF=1E-4 7 | LREAL=A 8 | NPAR=2 9 | KPAR=2 10 | 11 | ISTART=0 12 | ICHARG=2 13 | ISIF=2 14 | ISMEAR=-1 15 | SIGMA=0.025851991011651636 16 | IBRION=0 17 | MAXMIX=50 18 | NBLOCK=1 19 | KBLOCK=100 20 | 21 | SMASS=0 22 | POTIM=2 23 | TEBEG=300 24 | TEEND=300 25 | 26 | NSW=1 27 | 28 | LWAVE=F 29 | LCHARG=F 30 | PSTRESS=0 31 | 32 | KSPACING=32 33 | KGAMMA=F 34 | -------------------------------------------------------------------------------- /tests/generator/out_data_nbands_esti/mgal/POTCAR: -------------------------------------------------------------------------------- 1 | ../POTCAR.dbl -------------------------------------------------------------------------------- /tests/generator/out_data_post_fp_abacus/02.fp/data.000/box.raw: -------------------------------------------------------------------------------- 1 | 1.025655610217515346e+01 0.000000000000000000e+00 0.000000000000000000e+00 -2.453176520368934022e-01 9.812844512520625173e+00 0.000000000000000000e+00 -2.571030495450233877e-01 -3.012911137533678674e-01 9.829343206252350029e+00 2 | 1.025655610217515346e+01 0.000000000000000000e+00 0.000000000000000000e+00 -2.453176520368934022e-01 9.812844512520625173e+00 0.000000000000000000e+00 -2.571030495450233877e-01 -3.012911137533678674e-01 9.829343206252350029e+00 3 | -------------------------------------------------------------------------------- /tests/generator/out_data_post_fp_abacus/02.fp/data.000/coord.raw: 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-------------------------------------------------------------------------------- 1 | -2.197924465754728089e+02 2 | -2.197641367648340349e+02 3 | -------------------------------------------------------------------------------- /tests/generator/out_data_post_fp_abacus/02.fp/data.000/force.raw: -------------------------------------------------------------------------------- 1 | 7.607500000000000373e-02 3.334309999999999774e-01 -1.210559999999999969e-01 -4.998139999999999805e-01 1.840160000000000129e-01 -5.376000000000000223e-02 1.661246000000000000e+00 1.279636999999999913e+00 1.377318999999999960e+00 -5.203000000000000159e-03 4.784840000000000204e-01 3.535690000000000222e-01 -1.232302999999999926e+00 -2.275568999999999953e+00 -1.556071999999999900e+00 2 | 1.613670000000000104e-01 -2.791150000000000020e-01 2.375379999999999991e-01 -4.386079999999999979e-01 1.208299999999999999e-02 -8.075300000000000533e-02 -3.543080000000000118e-01 -2.385815000000000019e+00 9.172599999999999643e-01 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1.577361027367633950e+00 7.219745599453539775e-01 8.379100448482763586e-01 7.219745599453539775e-01 2.902466263928850099e-01 5.136411252101861225e-01 8.379100448482763586e-01 5.136411252101861225e-01 9.625665818900658310e-01 2 | 7.090754003383151760e-01 -8.138276466222123251e-02 3.493695919755006041e-01 -8.138276466222123251e-02 2.277046360201712805e+00 -9.675196172345627010e-01 3.493695919755006041e-01 -9.675196172345627010e-01 6.106750335337453039e-01 3 | -------------------------------------------------------------------------------- /tests/generator/out_data_post_fp_abacus/02.fp/task.001.000000/INPUT: -------------------------------------------------------------------------------- 1 | INPUT_PARAMETERS 2 | ntype 2 3 | pseudo_dir ./ 4 | ecutwfc 80.000000 5 | mixing_type pulay 6 | mixing_beta 0.400000 7 | symmetry 1 8 | nbands 5.000000 9 | nspin 1 10 | ks_solver cg 11 | smearing fixed 12 | sigma 0.001000 13 | force 1 14 | stress 1 15 | -------------------------------------------------------------------------------- /tests/generator/out_data_post_fp_abacus/02.fp/task.001.000000/KPT: -------------------------------------------------------------------------------- 1 | K_POINTS 2 | 0 3 | Gamma 4 | 1 1 1 0 0 0 -------------------------------------------------------------------------------- /tests/generator/out_data_post_fp_abacus/02.fp/task.001.000000/POSCAR: -------------------------------------------------------------------------------- 1 | H4 C1 2 | 1.0 3 | 1.0256560185400000e+01 0.0000000000000000e+00 0.0000000000000000e+00 4 | -2.4531774970000000e-01 9.8128484190999998e+00 0.0000000000000000e+00 5 | -2.5710315189999999e-01 -3.0129123369999999e-01 9.8293471193999995e+00 6 | H C 7 | 4 1 8 | Cartesian 9 | 5.3475200000 4.1329900000 3.4240900000 10 | 4.0099600000 5.0100700000 4.1737100000 11 | 5.5891800000 5.0824200000 4.8661200000 12 | 4.7052500000 3.5190100000 4.8860700000 13 | 4.9222700000 4.4726500000 4.3767300000 14 | -------------------------------------------------------------------------------- /tests/generator/out_data_post_fp_abacus/02.fp/task.001.000000/STRU: -------------------------------------------------------------------------------- 1 | ATOMIC_SPECIES 2 | H 1.00 H_ONCV_PBE-1.0.upf 3 | C 1.00 C_ONCV_PBE-1.0.upf 4 | 5 | LATTICE_CONSTANT 6 | 1.8897261254578281 7 | 8 | LATTICE_VECTORS 9 | 10.2565601854 0.0 0.0 10 | -0.2453177497 9.8128484191 0.0 11 | -0.2571031519 -0.3012912337 9.8293471194 12 | 13 | ATOMIC_POSITIONS 14 | Cartesian # Cartesian(Unit is LATTICE_CONSTANT) 15 | H 16 | 0.0 17 | 4 18 | 5.347520000000 4.132990000000 3.424090000000 0 0 0 19 | 4.009960000000 5.010070000000 4.173710000000 0 0 0 20 | 5.589180000000 5.082420000000 4.866120000000 0 0 0 21 | 4.705250000000 3.519010000000 4.886070000000 0 0 0 22 | C 23 | 0.0 24 | 1 25 | 4.922270000000 4.472650000000 4.376730000000 0 0 0 26 | -------------------------------------------------------------------------------- /tests/generator/out_data_post_fp_abacus/02.fp/task.001.000001/INPUT: -------------------------------------------------------------------------------- 1 | INPUT_PARAMETERS 2 | ntype 2 3 | pseudo_dir ./ 4 | ecutwfc 80.000000 5 | mixing_type pulay 6 | mixing_beta 0.400000 7 | symmetry 1 8 | nbands 5.000000 9 | nspin 1 10 | ks_solver cg 11 | smearing fixed 12 | sigma 0.001000 13 | force 1 14 | stress 1 15 | -------------------------------------------------------------------------------- /tests/generator/out_data_post_fp_abacus/02.fp/task.001.000001/KPT: -------------------------------------------------------------------------------- 1 | K_POINTS 2 | 0 3 | Gamma 4 | 1 1 1 0 0 0 -------------------------------------------------------------------------------- /tests/generator/out_data_post_fp_abacus/02.fp/task.001.000001/POSCAR: -------------------------------------------------------------------------------- 1 | H4 C1 2 | 1.0 3 | 1.0256560185400000e+01 0.0000000000000000e+00 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-------------------------------------------------------------------------------- 1 | K_POINTS 2 | 0 3 | Gamma 4 | 1 1 1 0 0 0 -------------------------------------------------------------------------------- /tests/generator/out_data_post_fp_abacus/02.fp/task.001.000002/POSCAR: -------------------------------------------------------------------------------- 1 | H4 C1 2 | 1.0 3 | 1.0256560185400000e+01 0.0000000000000000e+00 0.0000000000000000e+00 4 | -2.4531774970000000e-01 9.8128484190999998e+00 0.0000000000000000e+00 5 | -2.5710315189999999e-01 -3.0129123369999999e-01 9.8293471193999995e+00 6 | H C 7 | 4 1 8 | Cartesian 9 | 5.3475200000 4.1329900000 3.4240900000 10 | 4.0099600000 5.0100700000 4.1737100000 11 | 5.5891800000 5.0824200000 4.8661200000 12 | 4.7052500000 3.5190100000 4.8860700000 13 | 4.9222700000 4.4726500000 4.3767300000 14 | -------------------------------------------------------------------------------- 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-------------------------------------------------------------------------------- /tests/generator/out_data_post_fp_pwmat/02.fp/task.000.000000/info: -------------------------------------------------------------------------------- 1 | /home/linfengz/TIG/deepgen/pyridine/00/iter.000022/02.fp/task.006.000076/input 2 | -------------------------------------------------------------------------------- /tests/generator/out_data_post_fp_pwmat/02.fp/task.000.000000/poscar2config.x: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/dpgen/9b5fab47702f2ec8dafa2aebda26f931e229d5e7/tests/generator/out_data_post_fp_pwmat/02.fp/task.000.000000/poscar2config.x -------------------------------------------------------------------------------- /tests/generator/out_data_post_fp_pwmat/02.fp/task.000.000001/etot.input: -------------------------------------------------------------------------------- 1 | 4 1 2 | JOB = SCF 3 | IN.ATOM = 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-------------------------------------------------------------------------------- /tests/generator/out_data_post_fp_pwscf/02.fp/task.000.000001/info: -------------------------------------------------------------------------------- 1 | /home/linfengz/TIG/deepgen/pyridine/00/iter.000022/02.fp/task.006.000070/input 2 | -------------------------------------------------------------------------------- /tests/generator/out_data_post_fp_pwscf/orig/box.raw: -------------------------------------------------------------------------------- 1 | 1.117992899999999956e+01 0.000000000000000000e+00 0.000000000000000000e+00 1.504800000000000061e-02 1.425381499999999946e+01 0.000000000000000000e+00 -6.016099999999999920e-02 -7.107700000000000129e-02 1.114987499999999976e+01 2 | 1.107758899999999969e+01 0.000000000000000000e+00 0.000000000000000000e+00 2.203229999999999911e-01 1.443304599999999915e+01 0.000000000000000000e+00 -4.094600000000000323e-02 1.066980000000000012e-01 1.114829899999999974e+01 3 | -------------------------------------------------------------------------------- /tests/generator/out_data_post_fp_pwscf/orig/energy.raw: -------------------------------------------------------------------------------- 1 | -1.801330687773760292e+04 2 | -1.801288204473120277e+04 3 | -------------------------------------------------------------------------------- /tests/generator/out_data_post_fp_pwscf/orig/type_map.raw: -------------------------------------------------------------------------------- 1 | C H N 2 | -------------------------------------------------------------------------------- /tests/generator/out_data_post_fp_pwscf/orig/virial.raw: -------------------------------------------------------------------------------- 1 | -5.888765939116164638e+00 -4.114373189100533068e+00 -1.206587070010949247e+01 -4.114373189100533068e+00 -7.541169187569543020e+00 2.883388218776955725e+00 -1.206587070010949247e+01 2.883388218776955725e+00 -1.137829350947796847e+01 2 | -1.783343421005069729e+01 -6.942023048705260990e+00 -3.070510194620662769e+00 -6.942023048705260990e+00 -8.788779180252161538e+00 -1.134753767576937911e+00 -3.070510194620662769e+00 -1.134753767576937911e+00 -1.179253915324993862e+01 3 | -------------------------------------------------------------------------------- /tests/generator/out_data_post_fp_siesta/02.fp/task.000.000000/info: -------------------------------------------------------------------------------- 1 | /home/linfengz/TIG/deepgen/pyridine/00/iter.000022/02.fp/task.006.000076/input 2 | -------------------------------------------------------------------------------- /tests/generator/out_data_post_fp_siesta/orig/box.raw: -------------------------------------------------------------------------------- 1 | 10.269575 0.000000 0.000000 -0.255660 9.882868 0.000000 0.112990 -0.148019 9.809641 2 | -------------------------------------------------------------------------------- /tests/generator/out_data_post_fp_siesta/orig/coord.raw: -------------------------------------------------------------------------------- 1 | 5.38668000 4.15865000 3.37777000 3.94550000 4.52167000 4.45751000 5.56216000 5.55594000 4.28157000 5.43681000 4.03455000 5.27834000 5.09537000 4.56481000 4.36651000 2 | -------------------------------------------------------------------------------- /tests/generator/out_data_post_fp_siesta/orig/energy.raw: -------------------------------------------------------------------------------- 1 | -218.9717 2 | -------------------------------------------------------------------------------- /tests/generator/out_data_post_fp_siesta/orig/force.raw: -------------------------------------------------------------------------------- 1 | -0.039435 -0.873040 0.408623 1.400511 0.672157 -0.366370 -0.513188 0.544370 0.642031 0.496968 -0.128312 -0.518320 -1.343563 -0.216947 -0.164656 2 | -------------------------------------------------------------------------------- /tests/generator/out_data_post_fp_siesta/orig/type.raw: -------------------------------------------------------------------------------- 1 | 0 2 | 0 3 | 0 4 | 0 5 | 1 6 | -------------------------------------------------------------------------------- /tests/generator/out_data_post_fp_siesta/orig/type_map.raw: -------------------------------------------------------------------------------- 1 | H C 2 | -------------------------------------------------------------------------------- /tests/generator/out_data_post_fp_siesta/orig/virial.raw: -------------------------------------------------------------------------------- 1 | 1.6915387789 0.8154033313 -0.6630752364 0.8154033313 -0.9328851300 -0.7616404743 -0.6630752364 -0.7616404743 0.9657402092 2 | -------------------------------------------------------------------------------- /tests/generator/out_data_post_fp_vasp/02.fp/task.000.000000/job.json: -------------------------------------------------------------------------------- 1 | { 2 | "ele_temp": 0 3 | } 4 | -------------------------------------------------------------------------------- /tests/generator/out_data_post_fp_vasp/02.fp/task.000.000001/job.json: -------------------------------------------------------------------------------- 1 | { 2 | "ele_temp": 1 3 | } 4 | -------------------------------------------------------------------------------- /tests/generator/out_data_post_fp_vasp/02.fp/task.001.000000/job.json: -------------------------------------------------------------------------------- 1 | { 2 | "ele_temp": 100000 3 | } 4 | -------------------------------------------------------------------------------- /tests/generator/out_data_post_fp_vasp/02.fp/task.001.000001/job.json: -------------------------------------------------------------------------------- 1 | { 2 | "ele_temp": 110000 3 | } 4 | -------------------------------------------------------------------------------- /tests/generator/test_check_cluster.py: -------------------------------------------------------------------------------- 1 | import os 2 | import sys 3 | import unittest 4 | 5 | sys.path.insert(0, os.path.abspath(os.path.join(os.path.dirname(__file__), ".."))) 6 | __package__ = "generator" 7 | from .context import ( 8 | check_cluster, 9 | setUpModule, # noqa: F401 10 | ) 11 | 12 | 13 | class Test_check_cluster(unittest.TestCase): 14 | def test(self): 15 | conf_name = "POSCAR_Au_cluster" 16 | fmt = "POSCAR" 17 | ret = check_cluster(conf_name, fp_cluster_vacuum=15, fmt=fmt) 18 | # bad cluster 19 | self.assertTrue(ret) 20 | # good cluster 21 | ret = check_cluster(conf_name, fp_cluster_vacuum=10, fmt=fmt) 22 | self.assertFalse(ret) 23 | 24 | 25 | if __name__ == "__main__": 26 | unittest.main() 27 | -------------------------------------------------------------------------------- /tests/generator/vasp/INCAR.diy: -------------------------------------------------------------------------------- 1 | PREC=A 2 | ENCUT=600 3 | ISYM=0 4 | ALGO=fast 5 | EDIFF=1e-05 6 | LREAL=A 7 | NPAR=1 8 | KPAR=1 9 | NELMIN=4 10 | ISIF=2 11 | ISMEAR=1 12 | SIGMA=0.25 13 | IBRION=-1 14 | NSW=0 15 | LWAVE=F 16 | LCHARG=F 17 | PSTRESS=0 18 | KSPACING=0.16 19 | KGAMMA=F -------------------------------------------------------------------------------- /tests/generator/vasp/POSCAR.ch4: -------------------------------------------------------------------------------- 1 | H4 C1 2 | 1.0 3 | 9.7438942379999993e+00 0.0000000000000000e+00 0.0000000000000000e+00 4 | 2.9048353300000002e-01 9.9589847690000006e+00 0.0000000000000000e+00 5 | -1.1129637900000000e-01 1.9287959599999999e-01 9.8715292659999996e+00 6 | H C 7 | 4 1 8 | cartesian 9 | 5.3353600000 4.1662800000 3.5623900000 10 | 3.8729900000 4.9069800000 4.3606800000 11 | 5.4692000000 5.7261000000 4.3567200000 12 | 5.2443800000 4.1821100000 5.3453400000 13 | 4.9849000000 4.7599500000 4.3871400000 14 | -------------------------------------------------------------------------------- /tests/generator/vasp/POSCAR.oh: -------------------------------------------------------------------------------- 1 | Cubic BN 2 | 3.57 3 | 0.00 0.50 0.50 4 | 0.45 0.00 0.50 5 | 0.55 0.51 0.00 6 | O H 7 | 1 1 8 | Selective dynamics 9 | Cartesian 10 | 0.00 0.00 0.00 T T F 11 | 0.25 0.25 0.25 F F F 12 | -------------------------------------------------------------------------------- /tests/generator/vasp/nbands_esti.out: -------------------------------------------------------------------------------- 1 | 3.6534712640497446e-08 2 | 8.651576676279664e-09 3 | -------------------------------------------------------------------------------- /tests/generator/vasp/potcars/POTCAR.C: -------------------------------------------------------------------------------- 1 | C 2 | -------------------------------------------------------------------------------- /tests/generator/vasp/potcars/POTCAR.H: -------------------------------------------------------------------------------- 1 | H 2 | -------------------------------------------------------------------------------- /tests/generator/vasp/potcars/POTCAR.O: -------------------------------------------------------------------------------- 1 | O 2 | -------------------------------------------------------------------------------- /tests/generator/vasp/potcars/POTCAR.al: -------------------------------------------------------------------------------- 1 | PAW_PBE Al 04Jan2001 2 | 3.00000000000000 3 | TITEL = PAW_PBE Al 04Jan2001 4 | End of Dataset 5 | -------------------------------------------------------------------------------- /tests/generator/vasp/potcars/POTCAR.mg: -------------------------------------------------------------------------------- 1 | PAW_PBE Mg_sv 12Apr2007 2 | 10.0000000000000 3 | TITEL = PAW_PBE Mg_sv 12Apr2007 4 | End of Dataset 5 | -------------------------------------------------------------------------------- /tests/generator/vdw_kernel.bindat: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/dpgen/9b5fab47702f2ec8dafa2aebda26f931e229d5e7/tests/generator/vdw_kernel.bindat -------------------------------------------------------------------------------- /tests/sample.json: -------------------------------------------------------------------------------- 1 | { 2 | "aa": "bb" 3 | } 4 | -------------------------------------------------------------------------------- /tests/sample.yaml: -------------------------------------------------------------------------------- 1 | aa: bb -------------------------------------------------------------------------------- /tests/simplify/__init__.py: -------------------------------------------------------------------------------- 1 | 2 | -------------------------------------------------------------------------------- /tests/simplify/context.py: -------------------------------------------------------------------------------- 1 | import os 2 | import sys 3 | 4 | sys.path.insert(0, os.path.abspath(os.path.join(os.path.dirname(__file__), "..", ".."))) 5 | import dpgen.simplify.simplify # noqa: F401 6 | -------------------------------------------------------------------------------- /tests/test_cli.py: -------------------------------------------------------------------------------- 1 | import subprocess as sp 2 | import unittest 3 | 4 | 5 | class TestCLI(unittest.TestCase): 6 | def test_cli(self): 7 | sp.check_output(["dpgen", "-h"]) 8 | for subcommand in ( 9 | "run", 10 | "simplify", 11 | "init_surf", 12 | "init_bulk", 13 | "init_reaction", 14 | "autotest", 15 | ): 16 | sp.check_output(["dpgen", subcommand, "-h"]) 17 | -------------------------------------------------------------------------------- /tests/test_gui.py: -------------------------------------------------------------------------------- 1 | # SPDX-License-Identifier: LGPL-3.0-or-later 2 | import unittest 3 | 4 | from dpgui import ( 5 | generate_dpgui_templates, 6 | ) 7 | 8 | 9 | class TestDPGUI(unittest.TestCase): 10 | def test_dpgui_entrypoints(self): 11 | self.assertTrue(len(generate_dpgui_templates()) > 0) 12 | -------------------------------------------------------------------------------- /tests/test_load_file.py: -------------------------------------------------------------------------------- 1 | import unittest 2 | from pathlib import Path 3 | 4 | from dpgen.util import load_file 5 | 6 | this_directory = Path(__file__).parent 7 | 8 | 9 | class TestLoadFile(unittest.TestCase): 10 | def test_load_json_file(self): 11 | ref = {"aa": "bb"} 12 | jdata = load_file(this_directory / "sample.json") 13 | self.assertEqual(jdata, ref) 14 | 15 | def test_load_yaml_file(self): 16 | ref = {"aa": "bb"} 17 | jdata = load_file(this_directory / "sample.yaml") 18 | self.assertEqual(jdata, ref) 19 | -------------------------------------------------------------------------------- /tests/tools/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/dpgen/9b5fab47702f2ec8dafa2aebda26f931e229d5e7/tests/tools/__init__.py -------------------------------------------------------------------------------- /tests/tools/context.py: -------------------------------------------------------------------------------- 1 | import os 2 | import sys 3 | 4 | sys.path.insert(0, os.path.abspath(os.path.join(os.path.dirname(__file__), "..", ".."))) 5 | from dpgen.tools.run_report import * # noqa: F403 6 | 7 | 8 | def my_file_cmp(test, f0, f1): 9 | with open(f0) as fp0: 10 | with open(f1) as fp1: 11 | test.assertTrue(fp0.read() == fp1.read()) 12 | 13 | 14 | def setUpModule(): 15 | os.chdir(os.path.abspath(os.path.dirname(__file__))) 16 | -------------------------------------------------------------------------------- /tests/tools/machine_fp_single.json: -------------------------------------------------------------------------------- 1 | { 2 | "fp": [ 3 | { 4 | "command": "vasp_std", 5 | "machine": { 6 | "batch_type": "PBS" 7 | }, 8 | "resources": { 9 | "group_size": 8 10 | }, 11 | "_comments": "In user_forward_files, define input files to be uploaded.", 12 | "user_forward_files": [ 13 | "vdw_kernel.bindat" 14 | ] 15 | } 16 | ] 17 | } 18 | -------------------------------------------------------------------------------- /tests/tools/machine_fp_single2.json: -------------------------------------------------------------------------------- 1 | { 2 | "fp": { 3 | "command": "vasp_std", 4 | "machine": { 5 | "batch_type": "PBS" 6 | }, 7 | "resources": { 8 | "group_size": 8 9 | }, 10 | "_comments": "In user_forward_files, define input files to be uploaded.", 11 | "user_forward_files": [ 12 | "vdw_kernel.bindat" 13 | ] 14 | } 15 | } 16 | 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