Changeset bd0159 for tests/regression/Molecules/ForceAnnealing/testsuite-molecules-force-annealing.at

Timestamp:

Jul 5, 2017, 7:45:46 PM (8 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

ForceAnnealing_oldresults

Children:

8754b1

Parents:

84f449

git-author:

Frederik Heber <heber@…> (04/06/17 05:09:37)

git-committer:

Frederik Heber <frederik.heber@…> (07/05/17 19:45:46)

Message:

ForceAnnealing now uses step width according to Barzilai-Borwein method.

• this is not as good as what MPQC does but as long as Actions don't have an internal state, we cannot do anything better, e.g. a real line-search.
• removed paramater delta from optimize-structure.
• DOCU: Updated entry in user guide and noted Barzilai-Borwein method.
• TESTS: removed deltat from force annealing regression tests.

File:

• tests/regression/Molecules/ForceAnnealing/testsuite-molecules-force-annealing.at (modified) (3 diffs)

tests/regression/Molecules/ForceAnnealing/testsuite-molecules-force-annealing.at

@@ -25 +25 @@
 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/pre/test.forces .], 0)
 AT_CHECK([chmod u+w $file], 0)
-AT_CHECK([../../molecuilder -i $file --select-all-atoms --force-annealing --forces-file test.forces --steps 1 --deltat 0.01], 0, [stdout], [stderr])
+AT_CHECK([../../molecuilder -i $file --select-all-atoms --force-annealing --forces-file test.forces --steps 1], 0, [stdout], [stderr])
 AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/post/test.conf], 0, [ignore], [ignore])
 
@@ -38 +38 @@
 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/pre/test.forces .], 0)
 AT_CHECK([chmod u+w $file], 0)
-AT_CHECK([../../molecuilder -i $file --select-all-atoms --force-annealing --forces-file test.forces --steps 1 --deltat 0.01 --undo], 0, [stdout], [stderr])
+AT_CHECK([../../molecuilder -i $file --select-all-atoms --force-annealing --forces-file test.forces --steps 1 --undo], 0, [stdout], [stderr])
 AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/post/test-undo.conf], 0, [ignore], [ignore])
 
@@ -51 +51 @@
 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/pre/test.forces .], 0)
 AT_CHECK([chmod u+w $file], 0)
-AT_CHECK([../../molecuilder -i $file --select-all-atoms --force-annealing --forces-file test.forces --steps 1 --deltat 0.01 --undo --redo], 0, [stdout], [stderr])
+AT_CHECK([../../molecuilder -i $file --select-all-atoms --force-annealing --forces-file test.forces --steps 1 --undo --redo], 0, [stdout], [stderr])
 AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/post/test.conf], 0, [ignore], [ignore])