steinmig / spglib

C library for finding and handling crystal symmetries

Spglib

C library for finding and handling crystal symmetries

How to compile with cmake

% mkdir _build
% cd _build
% cmake ..
% cmake --build .
% cmake --install (probably installed under /usr/local)

Or to install under the parent directory,

% mkdir _build
% cd _build
% cmake -DCMAKE_INSTALL_PREFIX=.. ..
% cmake --build .
% cmake --install . --prefix ..

See test/README.md for simple tests.

How to run test

Test is provided with the python interface. Python >= 3.7 is required for this test.

% cd python
% pip install -e .
% pytest

Development

The development of spglib is managed on the develop branch of github spglib repository.

• Github issues is the place to discuss about spglib issues.
• Github pull request is the place to request merging source code.

Documentation

Spglib user documetation is written using python sphinx. The source files are stored in doc directory. Please see how to write the documentation at doc/README.md.

Mailing list for questions

Usual spglib questions should be sent to spglib mailing list (https://sourceforge.net/p/spglib/mailman/).