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  1. Apr 20, 2020
  2. Apr 15, 2020
  3. Apr 13, 2020
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  5. Mar 10, 2020
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  9. Feb 26, 2020
  10. Feb 19, 2020
    • 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
  11. Feb 10, 2020
  12. Jan 16, 2020
  13. Jan 08, 2020
  14. Jan 07, 2020
  15. Jan 06, 2020
  16. Dec 18, 2019
  17. Dec 11, 2019
  18. Dec 10, 2019
  19. Dec 06, 2019
  20. Dec 04, 2019
  21. Dec 03, 2019
  22. Nov 25, 2019
    • Kurt A. O'Hearn's avatar
      sPuReMD: fix issue with torsion & conjugation forces being incorrect due to... · 5f6735f5
      Kurt A. O'Hearn authored
      sPuReMD: fix issue with torsion & conjugation forces being incorrect due to rel_box arithmetic being wrong (incorrect directions for position vectors). Redesign atomic distance and position update functions to support both periodic boundary conditions and non-periodic boundary conditions.  Behavior change: let random_velocity parameter in control file take precedent over specifying a non-zero initial temperature value. Other code clean-up.
      5f6735f5
  23. Nov 08, 2019
  24. Nov 04, 2019
  25. Oct 29, 2019
  26. Oct 25, 2019
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