├── .github └── workflows │ ├── main.yml │ └── python-publish.yml ├── .gitignore ├── CITATION.cff ├── Dockerfile ├── LICENCE ├── README.md ├── cij ├── __init__.py ├── cli │ ├── __init__.py │ ├── cij.py │ ├── extract.py │ ├── fill.py │ ├── geotherm.py │ ├── main.py │ ├── modes.py │ ├── plot.py │ └── static.py ├── core │ ├── __init__.py │ ├── calculator.py │ ├── full_modulus.py │ ├── mode_gamma.py │ ├── modulus_worker.py │ ├── phonon_contribution │ │ ├── __init__.py │ │ ├── nonshear.py │ │ └── shear.py │ ├── qha_adapter.py │ └── tasks.py ├── data │ ├── __init__.py │ ├── constraints │ │ ├── cubic │ │ ├── hexagonal │ │ ├── monoclinic │ │ ├── orthorhombic │ │ ├── tetragonal6 │ │ ├── tetragonal7 │ │ ├── triclinic │ │ ├── trigonal6 │ │ └── trigonal7 │ ├── default │ │ └── settings.yaml │ ├── output │ │ └── writer_rules.yml │ └── schema │ │ └── config.schema.json ├── io │ ├── __init__.py │ ├── config │ │ ├── __init__.py │ │ ├── config.py │ │ └── validate.py │ ├── output │ │ ├── __init__.py │ │ └── results_writer.py │ └── traditional │ │ ├── __init__.py │ │ ├── elast_dat.py │ │ ├── models.py │ │ ├── qha_input.py │ │ └── qha_output.py ├── misc │ ├── __init__.py │ ├── eig_sort_freqs.py │ ├── evec_disp2eig.py │ ├── evec_load.py │ └── evec_sort.py ├── plot │ ├── __init__.py │ ├── color_map.py │ ├── modes.py │ ├── plotter.py │ ├── pvticker.py │ ├── quick.py │ └── tasks.py ├── util │ ├── __init__.py │ ├── compliance.py │ ├── fill.py │ ├── static_eos.py │ ├── units.py │ └── voigt.py └── version.py ├── dev-requirements.txt ├── docs ├── Makefile ├── _static │ └── style.css ├── api.rst ├── api │ ├── core.rst │ ├── core │ │ ├── calculator.rst │ │ ├── full_modulus.rst │ │ ├── mode_gamma.rst │ │ ├── modulus_worker.rst │ │ ├── phonon_contribution.rst │ │ ├── qha_adapter.rst │ │ └── tasks.rst │ ├── io.rst │ ├── io │ │ ├── config.rst │ │ └── traditional.rst │ ├── misc.rst │ ├── plot.rst │ ├── util.rst │ └── util │ │ ├── fill.rst │ │ ├── units.rst │ │ └── voigt.rst ├── array.rst ├── conf.py ├── index.rst ├── make.bat ├── tutorial.rst ├── tutorial │ ├── _attachments │ │ └── plotting │ │ │ ├── config.yml │ │ │ ├── elast.dat │ │ │ └── input01 │ ├── handling-units.ipynb │ ├── modes.ipynb │ ├── plotting.ipynb │ ├── shear-elastic-modulus-dependency.ipynb │ ├── strain-diagonalization.ipynb │ ├── tensor-symmetry.rst │ └── voigt.ipynb └── usage │ ├── cli.rst │ ├── faq.rst │ ├── input.rst │ ├── installation.rst │ └── output.rst ├── examples ├── akimotoite │ ├── input01 │ ├── input02 │ └── settings.yaml ├── bridgmanite │ ├── elast.dat │ ├── input01 │ └── settings.yaml └── diopside │ ├── input01 │ ├── input02 │ └── settings.yaml ├── setup.py └── tests ├── data ├── pwscf.eig └── pwscf.vec ├── test_cij_cli_fill.py ├── test_cij_cli_run.py ├── test_cij_cli_static.py ├── test_cij_io_config.py ├── test_cij_io_traditional.py ├── test_cij_misc_evec_load.py ├── test_cij_misc_evec_sort.py ├── test_cij_util_fill.py ├── test_cij_util_units.py └── test_cij_util_voigt.py 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