Changeset db0833 for tests


Ignore:
Timestamp:
May 8, 2017, 2:03:59 PM (8 years ago)
Author:
Frederik Heber <frederik.heber@…>
Branches:
ForceAnnealing_goodresults, ForceAnnealing_tocheck
Children:
485eea
Parents:
c8165c
git-author:
Frederik Heber <heber@…> (04/02/17 19:23:15)
git-committer:
Frederik Heber <frederik.heber@…> (05/08/17 14:03:59)
Message:

Added RandomPerturbationAction.

  • this should be when doing structural optimization for getting given configurations out of ambivalent states, e.g. a water molecule whose three atoms define a straight line.
  • note that we need to use a sensible random number distribution, the default is not doing what's expected. Added to docu.
  • TESTS: Added regression test with undo/redo.
  • DOCU: Added documentation to userguide.
Location:
tests
Files:
3 added
3 edited

Legend:

Unmodified
Added
Removed

  • tests/Python/AllActions/options.dat

    rc8165c rdb0833  
    163163random-number-distribution-parameters   "max=20;"
    164164random-number-engine-parameters "seed=2;"
     165random-perturbation     "0.1"
    165166remove-geometry "named_vector"
    166167repeat-box      "1 1 1"

  • tests/regression/Atoms/testsuite-atoms.at

    rc8165c rdb0833  
    4949m4_include([Atoms/Saturate/testsuite-atoms-saturate-atoms-nitrogen.at])
    5050m4_include([Atoms/Saturate/testsuite-atoms-saturate-atoms-bonded_atoms.at])
     51
     52# mirror atoms
     53m4_include([Atoms/RandomPerturbation/testsuite-atoms-random-perturbation.at])

  • tests/regression/Makefile.am

    rc8165c rdb0833  
    6060        $(srcdir)/Atoms/ChangeElement/testsuite-atoms-change-element.at \
    6161        $(srcdir)/Atoms/Mirror/testsuite-atoms-mirror.at \
     62        $(srcdir)/Atoms/RandomPerturbation/testsuite-atoms-random-perturbation.at \
    6263        $(srcdir)/Atoms/Remove/testsuite-atoms-remove.at \
    6364        $(srcdir)/Atoms/RemoveCuboid/testsuite-atoms-remove-cuboid.at \
Note: See TracChangeset for help on using the changeset viewer.