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  1. Oct 04, 2023
    • Studer Gabriel's avatar
      unit test update · 9fb0fd71
      Studer Gabriel authored
      changes in OpenStructure CompoundLib required rebuild of existing dummy
      compoundlib
      9fb0fd71
  2. Jul 06, 2023
  3. Jun 20, 2023
  4. Jun 06, 2023
  5. May 15, 2023
  6. May 04, 2023
    • Studer Gabriel's avatar
      SCHWED-5908 Fixes for updated ProMod3 Singularity image · e7975e4d
      Studer Gabriel authored
      The following issues were observed:
      - warning about non-writable directory which was set as IPYTHONDIR env var
        Not very surprising, it's a directory that lives in container space...
      - stale kernels
        I didn't investigate that one properly. It had something to do with bending
        around all Jupyter/IPython relevant directories to custom set directories
        in the image. Reason for doing that is potential Python modules that reside
        in user home of the host that get imported in the container. I removed the
        bending around with the full knowledge that the described problem may occur.
      - version updates
        Some changes related to different Python versions between old base image
        (Ubuntu 20.04) and the new one (Ubuntu 22.04).
      e7975e4d
  7. Apr 24, 2023
  8. Apr 20, 2023
  9. Mar 28, 2023
  10. Mar 12, 2023
    • Studer Gabriel's avatar
      Update Motif Finder · 0cac598d
      Studer Gabriel authored
      The Motif finder algorithm was designed to have a database of small motifs
      and search them in one target structure. Needs some changes for the use case
      of lots of larger structures in which we want to find 1 Motif.
      0cac598d
  11. Mar 07, 2023
  12. Mar 06, 2023
  13. Feb 15, 2023
  14. Feb 08, 2023
  15. Feb 06, 2023
  16. Jan 30, 2023
  17. Jan 27, 2023
  18. Jan 24, 2023
  19. Jan 10, 2023
  20. Jan 09, 2023
  21. Jan 06, 2023
  22. Aug 23, 2022
  23. May 19, 2022
  24. May 02, 2022
  25. Feb 11, 2022
  26. Feb 10, 2022
  27. Dec 28, 2021
    • Studer Gabriel's avatar
      check for ring planarity · fa5ec318
      Studer Gabriel authored
      Check for and report non-planar rings in the modelling result. This check is
      also incorporated in energy minimization, potentially increasing the number
      of minimization steps.
      fa5ec318
  28. Nov 22, 2021
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