LICENSE.md
MANIFEST.in
README.md
pyproject.toml
vasp_manager/__init__.py
vasp_manager/config.py
vasp_manager/job_manager.py
vasp_manager/py.typed
vasp_manager/types.py
vasp_manager/utils.py
vasp_manager/vasp_input_creator.py
vasp_manager/vasp_manager.py
vasp_manager/vasp_run.py
vasp_manager.egg-info/PKG-INFO
vasp_manager.egg-info/SOURCES.txt
vasp_manager.egg-info/dependency_links.txt
vasp_manager.egg-info/requires.txt
vasp_manager.egg-info/top_level.txt
vasp_manager/analyzer/__init__.py
vasp_manager/analyzer/bulkmod_analyzer.py
vasp_manager/analyzer/elastic_analyzer.py
vasp_manager/calculation_manager/__init__.py
vasp_manager/calculation_manager/base.py
vasp_manager/calculation_manager/bulkmod.py
vasp_manager/calculation_manager/elastic.py
vasp_manager/calculation_manager/rlx.py
vasp_manager/calculation_manager/rlx_coarse.py
vasp_manager/calculation_manager/static.py
vasp_manager/static_files/INCAR_template
vasp_manager/static_files/__init__.py
vasp_manager/static_files/d_f_block.json
vasp_manager/static_files/hubbards.json
vasp_manager/static_files/pot_dict.json
vasp_manager/static_files/pot_dict_52.json
vasp_manager/static_files/pot_dict_54.json
vasp_manager/static_files/pot_dict_oqmd.json
vasp_manager/static_files/q_handles.json
vasp_manager/static_files/vasp-bridges2.yml
vasp_manager/static_files/vasp-quest.yml
vasp_manager/static_files/vasp.q
vasp_manager/static_files/vasp.yml
vasp_manager/tests/__init__.py
vasp_manager/tests/conftest.py
vasp_manager/tests/test_analyzers.py
vasp_manager/tests/test_calculation_managers.py
vasp_manager/tests/test_config.py
vasp_manager/tests/test_job_manager.py
vasp_manager/tests/test_utils.py
vasp_manager/tests/test_vasp_input_creator.py
vasp_manager/tests/test_vasp_manager.py
vasp_manager/tests/POTCARS/POTCAR_example
vasp_manager/tests/POTCARS/Cl/POTCAR
vasp_manager/tests/POTCARS/Fe/POTCAR
vasp_manager/tests/POTCARS/Na_pv/POTCAR
vasp_manager/tests/POTCARS/Ni/POTCAR
vasp_manager/tests/POTCARS/O/POTCAR
vasp_manager/tests/POTCARS/Ti_sv/POTCAR
vasp_manager/tests/calculations/calc_config.json
vasp_manager/tests/calculations/computing_config.json
vasp_manager/tests/calculations/BCC_Ti/POSCAR
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_-1/CONTCAR
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_-1/INCAR
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_-1/POSCAR
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_-1/POTCAR
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_-1/jobid
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_-1/slurm-50193177.out
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_-1/stderr.txt
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_-1/stdout.txt
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_-1/vasprun.xml.gz
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_-2/CONTCAR
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_-2/INCAR
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_-2/POSCAR
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_-2/POTCAR
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_-2/jobid
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_-2/slurm-50193175.out
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_-2/stderr.txt
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_-2/stdout.txt
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_-2/vasprun.xml.gz
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_-3/CONTCAR
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_-3/INCAR
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_-3/POSCAR
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_-3/POTCAR
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_-3/jobid
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_-3/slurm-50193173.out
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_-3/stderr.txt
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_-3/stdout.txt
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_-3/vasprun.xml.gz
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_-4/CONTCAR
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_-4/INCAR
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_-4/POSCAR
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_-4/POTCAR
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_-4/jobid
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_-4/slurm-50193171.out
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_-4/stderr.txt
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_-4/stdout.txt
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_-4/vasprun.xml.gz
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_-5/CONTCAR
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_-5/INCAR
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_-5/POSCAR
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_-5/POTCAR
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_-5/jobid
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_-5/slurm-50193168.out
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_-5/stderr.txt
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_-5/stdout.txt
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_-5/vasprun.xml.gz
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_0/CONTCAR
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_0/INCAR
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_0/POSCAR
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_0/POTCAR
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_0/jobid
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_0/slurm-50193179.out
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_0/stderr.txt
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_0/stdout.txt
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_0/vasprun.xml.gz
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_1/CONTCAR
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_1/INCAR
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_1/POSCAR
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_1/POTCAR
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_1/jobid
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_1/slurm-50193181.out
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_1/stderr.txt
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_1/stdout.txt
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_1/vasprun.xml.gz
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_2/CONTCAR
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_2/INCAR
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_2/POSCAR
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_2/POTCAR
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_2/jobid
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_2/slurm-50193183.out
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_2/stderr.txt
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_2/stdout.txt
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_2/vasprun.xml.gz
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_3/CONTCAR
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_3/INCAR
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_3/POSCAR
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_3/POTCAR
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_3/jobid
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_3/slurm-50193184.out
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_3/stderr.txt
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_3/stdout.txt
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_3/vasprun.xml.gz
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_4/CONTCAR
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_4/INCAR
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_4/POSCAR
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_4/POTCAR
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vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_4/slurm-50193185.out
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_4/stderr.txt
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_4/stdout.txt
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_4/vasprun.xml.gz
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_5/CONTCAR
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_5/INCAR
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_5/POSCAR
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_5/POTCAR
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_5/jobid
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_5/slurm-50193186.out
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_5/stderr.txt
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_5/stdout.txt
vasp_manager/tests/calculations/BCC_Ti/bulkmod/strain_5/vasprun.xml.gz
vasp_manager/tests/calculations/BCC_Ti/elastic/CONTCAR
vasp_manager/tests/calculations/BCC_Ti/elastic/INCAR
vasp_manager/tests/calculations/BCC_Ti/elastic/KPOINTS
vasp_manager/tests/calculations/BCC_Ti/elastic/OUTCAR.gz
vasp_manager/tests/calculations/BCC_Ti/elastic/POSCAR
vasp_manager/tests/calculations/BCC_Ti/elastic/POTCAR
vasp_manager/tests/calculations/BCC_Ti/elastic/elastic_constants.txt
vasp_manager/tests/calculations/BCC_Ti/elastic/jobid
vasp_manager/tests/calculations/BCC_Ti/elastic/slurm-50193187.out
vasp_manager/tests/calculations/BCC_Ti/elastic/stderr.txt
vasp_manager/tests/calculations/BCC_Ti/elastic/stdout.txt
vasp_manager/tests/calculations/BCC_Ti/elastic/vasp.q
vasp_manager/tests/calculations/BCC_Ti/elastic/vasprun.xml.gz
vasp_manager/tests/calculations/BCC_Ti/rlx/CONTCAR
vasp_manager/tests/calculations/BCC_Ti/rlx/INCAR
vasp_manager/tests/calculations/BCC_Ti/rlx/OUTCAR.gz
vasp_manager/tests/calculations/BCC_Ti/rlx/POSCAR
vasp_manager/tests/calculations/BCC_Ti/rlx/POTCAR
vasp_manager/tests/calculations/BCC_Ti/rlx/jobid
vasp_manager/tests/calculations/BCC_Ti/rlx/slurm-50193152.out
vasp_manager/tests/calculations/BCC_Ti/rlx/stderr.txt
vasp_manager/tests/calculations/BCC_Ti/rlx/stdout.txt
vasp_manager/tests/calculations/BCC_Ti/rlx/vasp.q
vasp_manager/tests/calculations/BCC_Ti/rlx/vasprun.xml.gz
vasp_manager/tests/calculations/BCC_Ti/rlx-coarse/CONTCAR
vasp_manager/tests/calculations/BCC_Ti/rlx-coarse/INCAR
vasp_manager/tests/calculations/BCC_Ti/rlx-coarse/OUTCAR.gz
vasp_manager/tests/calculations/BCC_Ti/rlx-coarse/POSCAR
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vasp_manager/tests/calculations/BCC_Ti/rlx-coarse/slurm-50192981.out
vasp_manager/tests/calculations/BCC_Ti/rlx-coarse/stderr.txt
vasp_manager/tests/calculations/BCC_Ti/rlx-coarse/stdout.txt
vasp_manager/tests/calculations/BCC_Ti/rlx-coarse/vasp.q
vasp_manager/tests/calculations/BCC_Ti/rlx-coarse/vasprun.xml.gz
vasp_manager/tests/calculations/BCC_Ti/rlx/archive_0/CONTCAR
vasp_manager/tests/calculations/BCC_Ti/rlx/archive_0/INCAR
vasp_manager/tests/calculations/BCC_Ti/rlx/archive_0/OUTCAR.gz
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vasp_manager/tests/calculations/BCC_Ti/rlx/archive_0/slurm-50193025.out
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vasp_manager/tests/calculations/BCC_Ti/rlx/archive_0/stdout.txt
vasp_manager/tests/calculations/BCC_Ti/rlx/archive_0/vasp.q
vasp_manager/tests/calculations/BCC_Ti/rlx/archive_0/vasprun.xml.gz
vasp_manager/tests/calculations/BCC_Ti/static/CONTCAR
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vasp_manager/tests/calculations/BCC_Ti/static/POTCAR
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vasp_manager/tests/calculations/BCC_Ti/static/stdout.txt
vasp_manager/tests/calculations/BCC_Ti/static/vasp.q
vasp_manager/tests/calculations/BCC_Ti/static/vasprun.xml.gz
vasp_manager/tests/calculations/BCC_Ti_needs_archive/POSCAR
vasp_manager/tests/calculations/BCC_Ti_needs_archive/rlx/CONTCAR
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vasp_manager/tests/calculations/BCC_Ti_needs_archive/rlx/POSCAR
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vasp_manager/tests/calculations/BCC_Ti_needs_archive/rlx/stderr.txt
vasp_manager/tests/calculations/BCC_Ti_needs_archive/rlx/stdout.txt
vasp_manager/tests/calculations/BCC_Ti_needs_archive/rlx/vasp.q
vasp_manager/tests/calculations/BCC_Ti_needs_archive/rlx/vasprun.xml.gz
vasp_manager/tests/calculations/BCC_Ti_needs_archive/rlx-coarse/CONTCAR
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vasp_manager/tests/calculations/BCC_Ti_needs_archive/rlx-coarse/POSCAR
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vasp_manager/tests/calculations/BCC_Ti_needs_archive/rlx-coarse/stderr.txt
vasp_manager/tests/calculations/BCC_Ti_needs_archive/rlx-coarse/stdout.txt
vasp_manager/tests/calculations/BCC_Ti_needs_archive/rlx-coarse/vasp.q
vasp_manager/tests/calculations/BCC_Ti_needs_archive/rlx-coarse/vasprun.xml.gz
vasp_manager/tests/calculations/Fe/POSCAR
vasp_manager/tests/calculations/Fe/bulkmod/strain_-1/CONTCAR
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vasp_manager/tests/calculations/Fe/bulkmod/strain_-1/stderr.txt
vasp_manager/tests/calculations/Fe/bulkmod/strain_-1/stdout.txt
vasp_manager/tests/calculations/Fe/bulkmod/strain_-1/vasprun.xml.gz
vasp_manager/tests/calculations/Fe/bulkmod/strain_-2/CONTCAR
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vasp_manager/tests/calculations/Fe/bulkmod/strain_1/vasprun.xml.gz
vasp_manager/tests/calculations/Fe/bulkmod/strain_2/CONTCAR
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vasp_manager/tests/calculations/Fe/bulkmod/strain_2/vasprun.xml.gz
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