Commits on Apr 28, 2020

1. Add PpParser for the PpCalculation plugin …

   One challenge of pp.x calculations is that there is a choice of both
   dimensionality and of output format. As we want to produce AiiDA
   `ArrayData` output nodes, the `PpCalculation` plugin is modified to
   enforce only Gnuplot (for 1D and 2D) and Cube (3D only) file formats,
   based on the dimensionality the user wants. The `PpCalculation` class is
   still lightweight in the sense that the user skill is still required to
   run pp.x and hand-holding is minimal, but is improved over the previous
   'free-form' input version in that the output will definitely be parsed
   by AiiDA and stored in the database in a standard way. The parser
   collects the useful data from standard out and detects common problems.
   or convenience `PpCalculation` also enforces that the post-processed
   data is written to a file which is then retrieved and parsed, rather
   than to stdout. The parser converts this, for any dimensionality into
   the appropriate `ArrayData` representation.

   

   ConradJohnston authored and sphuber committed Apr 28, 2020
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2. Fix validator function for PpCalculation …

   Also streamlined the `PpCalculation` tests and added unit tests for the
   validation of the parameters. Finally did some minor styling changes.

   

   sphuber committed Apr 28, 2020
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