├── .github ├── dependabot.yml └── workflows │ ├── main.yml │ └── mirror_gitee.yml ├── LICENSE ├── README.md ├── apex ├── __init__.py ├── __main__.py ├── archive.py ├── config.py ├── core │ ├── __init__.py │ ├── calculator │ │ ├── ABACUS.py │ │ ├── Lammps.py │ │ ├── Task.py │ │ ├── VASP.py │ │ ├── __init__.py │ │ ├── calculator.py │ │ └── lib │ │ │ ├── __init__.py │ │ │ ├── abacus_scf.py │ │ │ ├── abacus_utils.py │ │ │ ├── lammps_utils.py │ │ │ └── vasp_utils.py │ ├── common_equi.py │ ├── common_prop.py │ ├── constants.py │ ├── gen_confs.py │ ├── lib │ │ ├── __init__.py │ │ ├── crys.py │ │ ├── dispatcher.py │ │ ├── lmp.py │ │ ├── mfp_eosfit.py │ │ ├── pwscf.py │ │ ├── siesta.py │ │ ├── slab_orientation.py │ │ ├── trans_tools.py │ │ ├── util.py │ │ └── utils.py │ ├── mpdb.py │ ├── property │ │ ├── EOS.py │ │ ├── Elastic.py │ │ ├── Gamma.py │ │ ├── Interstitial.py │ │ ├── Phonon.py │ │ ├── Property.py │ │ ├── Surface.py │ │ ├── Vacancy.py │ │ └── __init__.py │ ├── refine.py │ ├── reproduce.py │ ├── structure.py │ └── template │ │ ├── elastic │ │ └── lmp │ │ │ ├── displace.mod │ │ │ ├── in.elastic │ │ │ ├── init.mod │ │ │ └── potential.mod │ │ └── incars │ │ ├── INCAR.relax │ │ └── INCAR.static ├── database │ ├── DatabaseFactory.py │ ├── DynamoDB.py │ ├── MongoDB.py │ ├── StorageBase.py │ └── __init__.py ├── flow.py ├── main.py ├── op │ ├── RunLAMMPS.py │ ├── __init__.py │ ├── property_ops.py │ └── relaxation_ops.py ├── report.py ├── reporter │ ├── DashReportApp.py │ ├── __init__.py │ ├── property_report.py │ └── relaxation_report.py ├── step.py ├── submit.py ├── superop │ ├── RelaxationFlow.py │ ├── SimplePropertySteps.py │ └── __init__.py └── utils.py ├── docs ├── Dockerfile ├── Hands_on_auto-test.pdf └── images │ ├── apex_demo_high_0001.gif │ ├── flowchart.png │ ├── gamma_demo.png │ ├── interstitial_table.png │ ├── logo.png │ └── reporter_ui.png ├── examples ├── abacus_demo │ ├── abacus_input │ │ ├── Al_ONCV_PBE-1.0.upf │ │ ├── Al_gga_9au_100Ry_4s4p1d.orb │ │ └── INPUT │ ├── confs │ │ └── fcc-Al │ │ │ └── STRU │ ├── global_bohrium.json │ ├── param_joint.json │ ├── param_props.json │ └── param_relax.json ├── lammps_demo │ ├── confs │ │ ├── std-bcc │ │ │ └── POSCAR │ │ └── std-fcc │ │ │ └── POSCAR │ ├── frozen_model.pb │ ├── global_bohrium.json │ ├── global_hpc.json │ ├── machine_hpc.json │ ├── param_joint.json │ ├── param_props.json │ └── param_relax.json └── vasp_demo │ ├── confs │ ├── std-bcc │ │ └── POSCAR │ └── std-fcc │ │ └── POSCAR │ ├── global_bohrium.json │ ├── param_joint.json │ ├── param_props.json │ ├── param_relax.json │ └── vasp_input │ ├── INCAR │ └── POTCAR.Mo ├── setup.py └── tests ├── __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 └── param_joint.json ├── confs ├── confs_abacus_example0 │ └── fcc-Al │ │ └── STRU ├── confs_abacus_example2 │ └── fcc-Al │ │ ├── STRU │ │ ├── STRU.bk │ │ └── relaxation │ │ ├── INPUT │ │ └── relax_task │ │ ├── INPUT │ │ ├── KPT │ │ ├── OUT.ABACUS │ │ ├── INPUT │ │ ├── STRU_ION_D │ │ ├── STRU_READIN_ADJUST.cif │ │ ├── istate.info │ │ ├── running_cell-relax.log │ │ └── warning.log │ │ ├── STRU │ │ ├── inter.json │ │ ├── log │ │ ├── pp_orb │ │ ├── Al_ONCV_PBE-1.0.upf │ │ └── Al_gga_9au_100Ry_4s4p1d.orb │ │ ├── result.json │ │ └── task.json ├── confs_example0 │ └── std-bcc │ │ └── POSCAR ├── confs_example2 │ └── std-bcc │ │ └── relaxation │ │ └── relax_task │ │ ├── CONTCAR │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── inter.json │ │ ├── log │ │ ├── result.json │ │ └── task.json ├── fcc-Al │ ├── STRU │ └── STRU.bk ├── hp-Li │ └── POSCAR ├── hp-Mo │ └── POSCAR └── mp-141 │ └── mp-141.cif ├── context.py ├── equi ├── abacus │ ├── INPUT │ ├── STRU │ ├── 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 ├── frozen_model.pb ├── in.lammps_high └── param_joint.json ├── output ├── gamma_00 │ ├── in.lammps │ ├── task.000000 │ │ ├── CONTCAR │ │ ├── POSCAR │ │ ├── POSCAR.tmp │ │ ├── conf.lmp │ │ ├── in.lammps │ │ ├── inter.json │ │ ├── miller.json │ │ ├── result_task.json │ │ ├── slip_length.json │ │ └── task.json │ ├── task.000001 │ │ ├── CONTCAR │ │ ├── POSCAR │ │ ├── POSCAR.tmp │ │ ├── conf.lmp │ │ ├── in.lammps │ │ ├── inter.json │ │ ├── miller.json │ │ ├── result_task.json │ │ ├── slip_length.json │ │ └── task.json │ └── task.000002 │ │ ├── CONTCAR │ │ ├── POSCAR │ │ ├── POSCAR.tmp │ │ ├── conf.lmp │ │ ├── in.lammps │ │ ├── inter.json │ │ ├── miller.json │ │ ├── result_task.json │ │ ├── slip_length.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 ├── 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