Parse CASTEP bin files with rust.
- For the sake of batch-processing, automation, and ergonomics.
- Save your wrists, arms, neck and shoulder from the laborious mouse wandering in GUI and the remaining thousands of same tasks for your data folder.
- Personal preference: I love to code instead of clicking mouse to test my health and endurance.
- Parse essential informations from
.castep_binor.check - Parse data to calculate DOS (density-of-states) and PDOS (projected-DOS) from
.bandsand.pdos_weights - Automatic, batch-processing of chunks of
CASTEPoutput results for data processing and plotting, e.g., computation of PDOS on target atom and visualization.
Project Started.
- Primitive implementation of DOS calculation with gaussian smearing method.
- Begin writing parser for
.pdos_weights
- First version of codes relating to parsing
.pdos_weights - First commit of
.bandsparser.
- First commit of calculation routine of total DOS from
.bands
- Corrected used formula and smearing parameter for gaussian smearing. Consistent with CASTEP in MS.
- Optimized parsed data structures for
.pdos_weights, for better data acquisition based on orbital. - Figure out logic of
ionic_positionsand correct positions of optimized unit cell data in.castep_bin.
- Implement element-wise style addition for
Vec<f64>for better readibility of codes about reducing vector of vectors - First commit of
pdos_compute.rs
I will share some essential information about the binary files from CASTEP.
- castepxbin
- Inspiration of this project.
- Optados
- Learn the file structure and data formats of
CASTEPgenerated files.
- Learn the file structure and data formats of
- DOS code from ASE
- Implementation in python. Easy and clean to read and learn.