v1.7.0a

Release 1.7.0a

• A new indexing algorithm has been integrated (:func:index_pink), which is particularly well-suited to serial pink-beam X-ray and electron diffraction indexing (#19). This algorithm is notoriously hard to test; if you find any issues, feel free to raise an issue <https://github.com/LaurentRDC/crystals/issues/new>_ on GitHub

v1.6.2

Release 1.6.2

• Fixed an issue where the crystals version was not correctly interpolated when writing CIFs (#14).
• Added file name to some parser warnings (#15).
• Added support for spglib 2.0.
• Added explicit testing for Python 3.10 and Python 3.11.

v1.6.1

Release 1.6.1

• Fixed an issue where writing some crystal structures to CIF did not work correctly (#13).

v1.6.0

Release 1.6.0

• Added the :meth:Crystal.groupby method to group unit cell atoms by site-symmetry (#12).

v1.5.0

Release 1.5.0

• Added some typing information.
• Added the :attr:Supercell.scaled_lattice_vectors property and associated documentation (#11).
• Protein Data Bank downloads are now done through HTTPS rather than FTP, which is recommended by the RCSB data bank.
• Fixed some documentation formatting.

v1.4.1

Release 1.4.1

• Fixed an issue with the tag attribute of Atoms not being propagated properly (#9)

v1.4.0

Release 1.4.0

• Added the ability to read and write POSCAR files from the Vienna Ab initio Simulation Package (VASP). Contributed by Chenxing Luo (#8).

v1.3.2

Release 1.3.2

• Releases are now automatically performed using Github Actions
• Fixed an issue where uncertainties in atom site occupancy in CIF files would not be parsed correctly (#7).

Release 1.3.1

This small bug-fix release brings the following change:

• The distinction between Supercell and Crystal no longer exists; Supercell objects can be used everywhere a Crystal is expected.

Release 1.3.0: crystal indexing and GPLv3

This release brings one exciting change: the implementation of crystal structure indexing!

• General purpose single-crystal structure indexing with the DirAx algorithm has been added.

In the future, more algorithms are expected to be added.

Other notable changes:

• Starting with this version, crystals is licensed under GPLv3.
• Lattice.scattering_vector and Lattice.miller_indices now accept tables of reflections/scattering vectors. This calculation is vectorized using NumPy.
• Migration of testing infrastructure to pytest.
• Support for Python 3.6 and NumPy<1.17 has been dropped