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qzhu2017 / PyXtal

A code to generate atomic structure with symmetry

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Rewrite the torsion class

qzhu2017 opened this issue · comments

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We want to rewrite the torsion class so that it outputs

  • T1: flexible torsions
  • T2: non-aromatic rings and the corresponding torsion infos
  • Generate enough conformers to cover both T1 and T2 variations.