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ENH: Castep reader enhanced

username-removed-285095 requested to merge stur86/ase:castep-reader-enhanced into master

Provided various enhancements to the CASTEP I/O module and calculator concerning the reading of .castep files:

  • added support for some new formats of the 'Forces' block in recent CASTEP versions
  • added support for CASTEP custom species in ase.calculators.castep.Castep.read method
  • added a decorator to allow all get_ methods of the Castep calculator to use self.atoms by default when no atoms argument is provided
  • switched to ase.calculators.castep.Castep.read as the default for reading .castep files. The old method has been left in as read_castep_castep_old for fallback in cases in which castep_keywords.py can't be created

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