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Calculator fixtures

Ask Hjorth Larsen requested to merge calculator-fixtures into master

Add the fixtures

  • datapaths: A central registry of pseudopotential paths, to be distributed as separately installable program.
  • executables: A configfile which tells us the executable for each calculator
  • AbinitFactory: A way to create Abinit calculators from these. The calculators have some default parameters set so they will work out of the box on simple test systems

...and other factories.

Also adds @pytest.mark.calculator(['cp2k', 'abinit', ...]) to parametrize over installed calculators.

The calculator marks also take kwargs that are forwarded to the calculators. The mark can be applied multiple times, e.g. to parametrize with different kwargs.

The datapaths fixture depends on ase-datafiles, currently a separate project to include datafiles necessary for basic well-defined calculator testing.

Edited by Ask Hjorth Larsen

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