castep-model-core

This crate serves for the fundamentals of parsing/edit/exporting a 3D atomistic model for performing tasks in castep and compatible with Materials Studio. This is my project to study writing rust to handle practical problems and how the 3d atomistic data flows through castep and Materials Studio. The status of development is dependent on the needs and challenges I meet in my daily routine.

Progress

The crate now supports reading from:

1. .msi: the Cerius 2 format

The crate now supports writing to:

1. .cell: the seed input file, containing the description of the lattice, atoms and necessary settings for running a castep task
2. .msi

Generic programming is leveraged to handle the interactions and conversions between different formats.