Spglib

C library for finding and handling crystal symmetries

• Spglib
  • How to compile the main C library
  • How install the python library
  • How to run test
  • Contributing
  • Documentation

How to compile the main C library

The minimum configuration, build and install instructions are as follows:

$ cmake . -B ./build
$ cmake --build ./build
$ cmake --install ./build

For more details on configuration options and how to link your project check the cmake documentation. A minimal example project using spglib is available at example.

How install the python library

Spglib is available on PyPi, so it can be installed as:

$ pip install spglib

This python library will default to the system installed Spglib library detected, specified via LD_LIBRARY_PATH on Linux or DYLD_LIBRARY_PATH on MacOS, otherwise defaulting to a bundled version.

For more details and how to build the python project from source, see the python documentation.

How to run test

The C library tests are incorporated in the CMake projects and enabled by default. To execute these tests, run the following command with the appropriate path to the build directory

$ ctest --test-dir ./build

Additionally, there are python tests that cover more use-cases. See the README in the python folder for more details

Contributing

We welcome any contribution from the core development of the library to documentation improvements. See Contributing.md for more details.

Documentation

See spglib.github.io/spglib/ for further documentation. See the doc documentation for more information on how to contribute to the documentation.