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ENH: Re-implementation of input and output parsers for Quantum ESPRESSO

username-removed-261087 requested to merge tdaff/ase:espresso-5.3 into master

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.

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