v0.3.0 release

New features:

• Added wave function reading from .check file
• Added reading stress thanks to @albapa
• Documentation system using myst + sphinx

0.2.0 Release

New supported files

• ome_bin, ome_cst files containing the optical matrix elements
• castep_bin

The castep_bin file is the main checkpoint file written by CASTEP. It contains all internal data used for restart/continuation of calculations. It is a "compact" format without the wavefunction information.

Notable properties avaliable with the reader here includes: forces, cell geometry, electron density, convergence flags, eigenvalues, occupations and kpoints.
Not all sections of the castep_bin files are currently processed as there are simply too many of them. The user can extend the parser if certain sections are needed. Pull requests are wellcome for adding more functionalities.

What's Changed

• Added castep_bin parser by @ml-evs in #4
• Adds local version of Enum for Orbital and Spin by @zhubonan in #5

New Contributors

• @ml-evs made their first contribution in #4

Full Changelog: v0.1.0...v0.2.0

v0.1.0

The initial release of castepxbin

Available readers:

• pdos_bin: Weights for all bands projected onto atomic orbitals.

Binary pdos_bin files can now be read for post-processing.
These weights are mainly useful for constructing projected density of states (PDOS).