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various fixes to structure grouper an electrode documents and builders #178

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merged 41 commits into from
Mar 26, 2021

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@jmmshn jmmshn commented Mar 24, 2021

  • Change document id names so that all documents with an ignored species of some type must have a str id in the format of *****_Mg
  • Changed the names of some fields to be more sensible
  • The models now contain information about the endpoints of each voltage step
  • The unmatched structures now belong in their own group so the structure_matched field we used to identify the ungrouped structures before is no longer needed
  • Re made the final electrode builder, it is no longer a map builder, all the things it does is now more explicit so maintenance should be easier.
  • Entries in each group is now sorted by working ion fraction and number of symmetry operations so that the first entry will be a suitable "host" material.
  • Print waring when a thermo document miss since some calculations can sneak through the validator while not being a GGA or GGA+U

@shyamd shyamd merged commit ebcc50b into materialsproject:main Mar 26, 2021
@jmmshn jmmshn deleted the elec_dev branch March 29, 2021 17:49
utf pushed a commit to utf/emmet that referenced this pull request May 8, 2021
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