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InfluenceFunctional / MXtalTools

BSD 3-Clause "New" or "Revised" License
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Finish asymmetric unit featurization #50

Open InfluenceFunctional opened 1 year ago

InfluenceFunctional commented 1 year ago

This is a two part problem

  1. fill in the asym_unit_dict parameters for all the space groups with parallelpiped asymmetric units
  2. figure out what to do with non-parallelpiped asymmetric units - need a way essentially to parameterize almost arbitrary shapes on xyz in [0,1]
InfluenceFunctional commented 1 year ago

Related / entwined with issue #70