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    • Kurt A. O'Hearn's avatar
      PG-PuReMD: merge changes from sPuReMD and PuReMD for validation work for... · f144ed9a
      Kurt A. O'Hearn authored
      PG-PuReMD: merge changes from sPuReMD and PuReMD for validation work for simulation accuracy. Small correction to lone pair energy calculation. PuReMD: code formatting changes to better align with sPuReMD. sPuReMD: fix issue with valence angle calculations not setting list indices under certain sitations (taking previous continue statement missed index assignment).
      f144ed9a
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