md_to_h5md

Tool for converting castep .md files to h5md format [1].

Installation

To install md_to_h5md and depedencies, use:

pip install "castep_outputs_tools[md_to_h5md]"

This adds a script which can be run from the command line:

> md_to_h5md.py -h

usage: md_to_h5md [-h] -o OUTPUT [-a AUTHOR] [-e EMAIL] [-V] source

Convert a castep .md file to .h5md format.

positional arguments:
  source                .md file to parse

options:
  -h, --help            show this help message and exit
  -o OUTPUT, --output OUTPUT
                        File to write output.
  -a AUTHOR, --author AUTHOR
                        Author for metadata.
  -e EMAIL, --email EMAIL
                        Email for metadata.
  -V, --version         show program's version number and exit

See https://www.nongnu.org/h5md/ for more info on h5md.

Limitations

h5md cannot handle variable atom count calculations, and so attempting to convert a ̆μVT calculation may fail.

Dependencies

h5py

[1]

https://www.nongnu.org/h5md/