Skip to content
Snippets Groups Projects
  • 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
    History
    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).
Code owners
Assign users and groups as approvers for specific file changes. Learn more.