├── .gitattributes ├── .github └── workflows │ ├── build.yml │ ├── pypi.yml │ └── testpypi.yml ├── .gitignore ├── .readthedocs.yaml ├── CHANGELOG.md ├── Contributors ├── LICENSE ├── MANIFEST.in ├── README.md ├── conda ├── anaconda_deploy.sh └── meta.yaml ├── docs ├── Makefile ├── _config.yml ├── index.md ├── notebook │ └── lib-usage.ipynb ├── requirements.txt └── source │ ├── _static │ └── favicon.ico │ ├── _templates │ └── layout.html │ ├── cli-usage.rst │ ├── conf.py │ ├── conf.py.tmpl │ ├── endmatter.rst │ ├── examples.rst │ ├── fig │ ├── favicon.ico │ ├── favicon.png │ ├── favicon.svg │ ├── plot1.pdf │ ├── plot1.png │ ├── plot1.svg │ ├── plot2.pdf │ ├── plot2.png │ ├── plot2.svg │ ├── plot3.pdf │ ├── plot3.png │ ├── plot3.svg │ ├── plot3a.pdf │ ├── plot3a.png │ ├── plot3a.svg │ ├── plot3b.pdf │ ├── plot3b.png │ └── plot3b.svg │ ├── index.rst │ ├── intro.rst │ ├── lib-usage.rst │ ├── lib-usage_files │ ├── lib-usage_12_1.png │ ├── lib-usage_18_1.png │ └── lib-usage_9_1.png │ └── modules.rst ├── elastic ├── __init__.py ├── cli │ ├── __init__.py │ └── elastic.py └── elastic.py ├── examples ├── example1.py ├── example2.py ├── example3.py └── scripts │ ├── check-job │ ├── run-on-tsi │ ├── run-vasp5-lock │ └── run_vasp.py ├── paper.bib ├── paper.md ├── parcalc ├── __init__.py └── parcalc.py ├── pyproject.toml ├── requirements.txt ├── setup.py ├── test └── test_elastic.py └── tests ├── data ├── INCAR ├── KPOINTS ├── POSCAR ├── POTCAR ├── abinit ├── calc-cij_000 │ └── vasprun.xml ├── calc-cij_001 │ └── vasprun.xml ├── calc-cij_002 │ └── vasprun.xml ├── calc-cij_003 │ └── vasprun.xml ├── calc-cij_004 │ └── vasprun.xml ├── calc-cij_005 │ └── vasprun.xml ├── calc-cij_006 │ └── vasprun.xml ├── calc-cij_007 │ └── vasprun.xml ├── calc-cij_008 │ └── vasprun.xml ├── calc-cij_009 │ └── vasprun.xml ├── calc-cij_010 │ └── vasprun.xml ├── calc-eos_000 │ └── vasprun.xml ├── calc-eos_001 │ └── vasprun.xml ├── calc-eos_002 │ └── vasprun.xml ├── calc-eos_003 │ └── vasprun.xml ├── calc-eos_004 │ └── vasprun.xml ├── calc-eos_005 │ └── vasprun.xml ├── cij_000.POSCAR ├── cij_001.POSCAR ├── cij_002.POSCAR ├── cij_003.POSCAR ├── cij_004.POSCAR ├── cij_005.POSCAR ├── cij_006.POSCAR ├── cij_007.POSCAR ├── cij_008.POSCAR ├── cij_009.POSCAR ├── cij_010.POSCAR ├── eos_000.POSCAR ├── eos_001.POSCAR ├── eos_002.POSCAR ├── eos_003.POSCAR ├── eos_004.POSCAR ├── eos_005.POSCAR └── run-calcs ├── runtest.sh ├── test_01.py ├── test_02.py └── test_elastic.py /.gitattributes: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jochym/Elastic/HEAD/.gitattributes -------------------------------------------------------------------------------- /.github/workflows/build.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jochym/Elastic/HEAD/.github/workflows/build.yml -------------------------------------------------------------------------------- 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