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  1. May 07, 2020
  2. May 04, 2020
  3. Apr 30, 2020
  4. Apr 20, 2020
  5. Apr 15, 2020
  6. Apr 13, 2020
  7. Apr 06, 2020
  8. Mar 10, 2020
  9. Mar 05, 2020
  10. Mar 03, 2020
  11. Mar 02, 2020
  12. Feb 26, 2020
  13. 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
  14. Feb 10, 2020
  15. Jan 16, 2020
  16. Jan 08, 2020
  17. Jan 07, 2020
  18. Jan 06, 2020
  19. Dec 18, 2019
  20. Dec 11, 2019
  21. Dec 10, 2019
  22. Dec 06, 2019
  23. Dec 04, 2019
  24. Dec 03, 2019
  25. 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
  26. Nov 08, 2019
  27. Nov 04, 2019
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