Changeset 7d2364 for tests

Timestamp:

Jul 20, 2017, 9:38:25 AM (8 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

ForceAnnealing_with_BondGraph_continued

Children:

58787b

Parents:

f49361

git-author:

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

git-committer:

Frederik Heber <frederik.heber@…> (07/20/17 09:38:25)

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.

Location:

tests

Files:

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

tests/GuiChecks/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 --dry-run -i $file --select-all-atoms --force-annealing --forces-file test.forces --steps 1 --deltat 0.01 --no-dry-run --store-session session-molecules-force-annealing.py --session-type python], 0, [stdout], [stderr])
+AT_CHECK([../../molecuilder --dry-run -i $file --select-all-atoms --force-annealing --forces-file test.forces --steps 1 --no-dry-run --store-session session-molecules-force-annealing.py --session-type python], 0, [stdout], [stderr])
 AT_CHECK([grep -v "Command.*DryRun" session-molecules-force-annealing.py >session-molecules-force-annealing_new.py], 0, [ignore], [ignore])
 AT_CHECK([../../molecuilderguitest session-molecules-force-annealing_new.py], 0, [stdout], [stderr])
@@ -40 +40 @@
 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 --dry-run -i $file --select-all-atoms --force-annealing --forces-file test.forces --steps 1 --deltat 0.01 --undo --no-dry-run --store-session session-molecules-force-annealing.py --session-type python], 0, [stdout], [stderr])
+AT_CHECK([../../molecuilder --dry-run -i $file --select-all-atoms --force-annealing --forces-file test.forces --steps 1 --undo --no-dry-run --store-session session-molecules-force-annealing.py --session-type python], 0, [stdout], [stderr])
 AT_CHECK([grep -v "Command.*DryRun" session-molecules-force-annealing.py >session-molecules-force-annealing_new.py], 0, [ignore], [ignore])
 AT_CHECK([../../molecuilderguitest session-molecules-force-annealing_new.py], 0, [stdout], [stderr])
@@ -55 +55 @@
 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 --dry-run -i $file --select-all-atoms --force-annealing --forces-file test.forces --steps 1 --deltat 0.01 --undo --redo --no-dry-run --store-session session-molecules-force-annealing.py --session-type python], 0, [stdout], [stderr])
+AT_CHECK([../../molecuilder --dry-run -i $file --select-all-atoms --force-annealing --forces-file test.forces --steps 1 --undo --redo --no-dry-run --store-session session-molecules-force-annealing.py --session-type python], 0, [stdout], [stderr])
 AT_CHECK([grep -v "Command.*DryRun" session-molecules-force-annealing.py >session-molecules-force-annealing_new.py], 0, [ignore], [ignore])
 AT_CHECK([../../molecuilderguitest session-molecules-force-annealing_new.py], 0, [stdout], [stderr])

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])