Changeset 93effb for tests/Python

Timestamp:

Nov 7, 2017, 7:32:48 AM (8 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

ForceAnnealing_with_BondGraph_continued_betteresults

Children:

d9632e

Parents:

1c8a80

git-author:

Frederik Heber <frederik.heber@…> (06/20/17 20:26:12)

git-committer:

Frederik Heber <frederik.heber@…> (11/07/17 07:32:48)

Message:

ForceAnnealing can now be used either atom- or bond-centered.

• new keyword "use-bondgraph" to use either case.
• atom is old annealing method, bond graph is new annealing method where the bond neighborhood is shifted as well to anneal to force projected onto the BondVector.
• In the first step we always use atom-centered annealing where we use the given deltat step width. Afterwards Barzilai-Borwein may then proceed.
• TESTS: Removed XFAIL from ForceAnnealing regression tests as they work now again.

File:

• tests/Python/AllActions/options.dat (modified) (1 diff)

tests/Python/AllActions/options.dat

@@ -275 +275 @@
 unselect-molecules-by-name      "water"
 unselect-shape-by-name  "cube42"
+use-bondgraph   "1"
 UseImplicitCharges      "1"
 verbose "3"