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PhasesResearchLab / prlworkflows

High-throughput workflows and scripts for the Phases Research Lab with atomate
MIT License
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Write a symmetry checking firetask and powerup to apply it #2

Closed bocklund closed 7 years ago

bocklund commented 7 years ago

Write an atomate firetask for checking the symmetry of the input vs output structure and see if it has changed symmetry using optional parameters for tolerances.

bocklund commented 7 years ago

A symmetry checker Firetask was written and removed in #11. Challenges of the Firetask were

  1. that sometimes the symmetry of SQS was low, even in its endmember state. This prevents seeing if changes in shape and position lower the symmetry
  2. Since the structure is written and read from POSCAR files, the metadata about which species in the list corresponds to which abstract specie is unclear.
bocklund commented 7 years ago

Given the above, closing for now