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  1. Sep 05, 2017
    • Richard Berger's avatar
      Correct indentation · 09bb6879
      Richard Berger authored
      09bb6879
    • Richard Berger's avatar
      Added optional numpy access to atom data · bb3ee752
      Richard Berger authored
      The library interface was extended to provide direct access to atom data using
      numpy arrays. No data copies are made and numpy operations directly manipulate
      memory of the native code.
      
      To keep this numpy dependency optional, all functions are wrapped into the
      lammps.numpy sub-object which is only loaded when accessed.
      bb3ee752
  2. Jul 31, 2017
  3. Apr 12, 2017
  4. Mar 16, 2017
  5. Oct 27, 2016
  6. Oct 18, 2016
  7. Oct 12, 2016
  8. Oct 04, 2016
  9. Sep 23, 2016
  10. Sep 20, 2016
  11. Sep 16, 2016
  12. Sep 14, 2016
    • Richard Berger's avatar
      Make thermo output accessable through PyLammps · 0ec8fa02
      Richard Berger authored
      Thermo data of the last run is now accessable through the `last_run.thermo`
      property. This is a dictionary containing the data columns of thermo output.
      All run data is kept as list and can be found in the `runs` property.
      See issue #144
      0ec8fa02
    • Richard Berger's avatar
      Allow writing input script from Python session · 6e3705f3
      Richard Berger authored
      This implements the requested feature in issue #145. The `write_script`
      method now gives you a way of dumping out all used commands into a
      LAMMPS input script file.
      
      Note: this also dumps all commands which are indirectly issued by PyLammps
      6e3705f3
  13. Sep 01, 2016
  14. Aug 31, 2016
  15. Aug 30, 2016
  16. Aug 24, 2016
    • Richard Berger's avatar
      Implemented optional C++ exceptions in Error class · e5c37bc7
      Richard Berger authored
      These can be activated using the -DLAMMPS_EXCEPTIONS compiler flag.
      It has no effect for regular execution. However, while using
      it as a library, any issued command will capture the exception
      and save its error message. This can be queried using the
      lammps_has_error() and lammps_get_last_error_message() methods.
      
      The Python wrapper checks these in order to rethrow these errors
      as Python exceptions. See issue #146.
      
      (cherry picked from commit 6c154bb0b67a13d38968bc42d31013b97f87db75)
      e5c37bc7
  17. Jul 22, 2016
  18. Jul 15, 2016
  19. May 31, 2016
  20. May 12, 2016
  21. Feb 15, 2016
  22. Dec 09, 2015
  23. Nov 21, 2015
  24. Sep 02, 2015
  25. Jul 02, 2015
  26. Mar 13, 2015
  27. Mar 11, 2013
  28. Nov 07, 2012
  29. Oct 25, 2012
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