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  • Kurt A. O'Hearn's avatar
    f144ed9a
    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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    PG-PuReMD: merge changes from sPuReMD and PuReMD for validation work for...
    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).
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