├── .codecov.yml ├── .github ├── dco.yml └── workflows │ ├── build.yml │ └── docs.yml ├── .gitignore ├── CMakeLists.txt ├── LICENSE ├── README.md ├── app ├── CMakeLists.txt ├── main.f90 └── meson.build ├── config ├── CMakeLists.txt ├── cmake │ ├── Findjonquil.cmake │ ├── Findtoml-f.cmake │ └── mctc-utils.cmake ├── install-mod.py ├── meson.build ├── template.cmake └── template.pc ├── doc ├── format-aims.md ├── format-cjson.md ├── format-ctfile.md ├── format-ein.md ├── format-gen.md ├── format-pdb.md ├── format-pymatgen.md ├── format-qchem.md ├── format-qcschema.md ├── format-tmol.md ├── format-vasp.md ├── format-xyz.md └── index.md ├── docs.md ├── example ├── CMakeLists.txt └── meson.build ├── fpm.toml ├── include └── mctc │ └── defs.h ├── man └── mctc-convert.1.adoc ├── meson.build ├── meson_options.txt ├── src ├── CMakeLists.txt ├── mctc │ ├── CMakeLists.txt │ ├── cutoff.f90 │ ├── data.f90 │ ├── data │ │ ├── CMakeLists.txt │ │ ├── atomicrad.f90 │ │ ├── covrad.f90 │ │ ├── meson.build │ │ ├── paulingen.f90 │ │ └── vdwrad.f90 │ ├── env.f90 │ ├── env │ │ ├── CMakeLists.txt │ │ ├── accuracy.f90 │ │ ├── error.f90 │ │ ├── meson.build │ │ ├── system.f90 │ │ └── testing.f90 │ ├── io.f90 │ ├── io │ │ ├── CMakeLists.txt │ │ ├── codata2018.f90 │ │ ├── constants.f90 │ │ ├── convert.f90 │ │ ├── filetype.f90 │ │ ├── math.f90 │ │ ├── meson.build │ │ ├── read.f90 │ │ ├── read │ │ │ ├── CMakeLists.txt │ │ │ ├── aims.f90 │ │ │ ├── cjson.F90 │ │ │ ├── ctfile.f90 │ │ │ ├── gaussian.f90 │ │ │ ├── genformat.f90 │ │ │ ├── json.F90 │ │ │ ├── meson.build │ │ │ ├── pdb.f90 │ │ │ ├── pymatgen.F90 │ │ │ ├── qchem.f90 │ │ │ ├── qcschema.F90 │ │ │ ├── turbomole.f90 │ │ │ ├── vasp.f90 │ │ │ └── xyz.f90 │ │ ├── resize.f90 │ │ ├── structure.f90 │ │ ├── structure │ │ │ ├── CMakeLists.txt │ │ │ ├── info.f90 │ │ │ └── meson.build │ │ ├── symbols.f90 │ │ ├── utils.f90 │ │ ├── write.f90 │ │ └── write │ │ │ ├── CMakeLists.txt │ │ │ ├── aims.f90 │ │ │ ├── cjson.f90 │ │ │ ├── ctfile.f90 │ │ │ ├── gaussian.f90 │ │ │ ├── genformat.f90 │ │ │ ├── meson.build │ │ │ ├── pdb.f90 │ │ │ ├── pymatgen.f90 │ │ │ ├── qchem.f90 │ │ │ ├── qcschema.f90 │ │ │ ├── turbomole.f90 │ │ │ ├── vasp.f90 │ │ │ └── xyz.f90 │ ├── meson.build │ ├── ncoord.f90 │ ├── ncoord │ │ ├── CMakeLists.txt │ │ ├── dexp.f90 │ │ ├── erf.f90 │ │ ├── erf │ │ │ ├── CMakeLists.txt │ │ │ ├── dftd4.f90 │ │ │ ├── en.f90 │ │ │ └── meson.build │ │ ├── exp.f90 │ │ ├── meson.build │ │ └── type.f90 │ └── version.F90 └── meson.build ├── subprojects ├── .gitignore ├── jonquil.wrap └── toml-f.wrap └── test ├── CMakeLists.txt ├── main.f90 ├── meson.build ├── test_cutoff.f90 ├── test_data.f90 ├── test_math.f90 ├── test_ncoord.f90 ├── test_read.f90 ├── test_read_aims.f90 ├── test_read_cjson.f90 ├── test_read_ctfile.f90 ├── test_read_gaussian.f90 ├── test_read_genformat.f90 ├── test_read_json.f90 ├── test_read_pdb.f90 ├── test_read_pymatgen.f90 ├── test_read_qchem.f90 ├── test_read_qcschema.f90 ├── test_read_turbomole.f90 ├── 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