ENH: Re-implementation of input and output parsers for Quantum ESPRESSO
A complete rewrite of the parser for espresso-in and espresso-out files. This addresses missing and broken parts of the old parser:
- Extract multiple configurations from output files, e.g. optimisation, md, concatenated files.
- Use correct CODATA 2006 units.
- Extraction of stresses and magnetic moments.
- Parse atoms with labels, not just element symbols.
- Fixed parsing for QE version 5.3 and newer, while still working for older output files.
- Input file parser should correctly parse anything that QE will accept and provides case insensitive Namelists for parameters and interpretation of all
ibrav
defined unit cells. - Added a simple example for testing.
The changes should also make it easier to build a FileIOCalculator, eventually.