Tools for exploring reciprocal space.

reciprocalspaceship provides a pandas-style interface for analyzing and manipulating reflection data from crystallography experiments. Using this library, it is possible to interactively work with crystallographic data in Python, enabling easy integration with modern scientific computing libraries. reciprocalspaceship is intended to support the rapid prototyping of new crystallographic methods and custom analyses while maintaining clear and performant code.

Features of this library include:

  • Crystallographically-aware pandas objects, datatypes, and syntax that are familiar to Python users.

  • Convenient integration with GEMMI to provide built-in methods and support for developing functions that use space groups, unit cell parameters, and crystallographic symmetry operations.

  • Support for reading and writing MTZ reflection files.

The user guide provides information about installing and using reciprocalspaceship

The API reference provides detailed information about the Python API for the library

The developer’s guide is a resource for those looking to contribute to this project