source: tests/regression/Molecules/ForceAnnealing/testsuite-molecules-force-annealing.at@ 7963c8

ForceAnnealing_with_BondGraph_continued_betteresults
Last change on this file since 7963c8 was 7963c8, checked in by Frederik Heber <frederik.heber@…>, 7 years ago

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.
  • TESTS: switched off StructureOptimization integration tests as poolworkers crash at the moment, making the tests hang indefinitely.
  • Property mode set to 100644
File size: 2.7 KB
Line 
1#
2# MoleCuilder - creates and alters molecular systems
3# Copyright (C) 2014 Frederik Heber
4#
5# This program is free software: you can redistribute it and/or modify
6# it under the terms of the GNU General Public License as published by
7# the Free Software Foundation, either version 3 of the License, or
8# (at your option) any later version.
9#
10# This program is distributed in the hope that it will be useful,
11# but WITHOUT ANY WARRANTY; without even the implied warranty of
12# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
13# GNU General Public License for more details.
14#
15# You should have received a copy of the GNU General Public License
16# along with this program. If not, see <http://www.gnu.org/licenses/>.
17#
18### Force Annealing
19
20AT_SETUP([Molecules - Force Annealing])
21AT_KEYWORDS([molecules force-annealing])
22AT_XFAIL_IF([/bin/true])
23
24file=test.conf
25AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/pre/test.conf $file], 0)
26AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/pre/test.forces .], 0)
27AT_CHECK([chmod u+w $file], 0)
28AT_CHECK([../../molecuilder -i $file --select-all-atoms --force-annealing --forces-file test.forces --steps 1], 0, [stdout], [stderr])
29AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/post/test.conf], 0, [ignore], [ignore])
30
31AT_CLEANUP
32
33
34AT_SETUP([Molecules - Force Annealing with Undo])
35AT_KEYWORDS([molecules force-annealing undo])
36
37file=test.conf
38AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/pre/test.conf $file], 0)
39AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/pre/test.forces .], 0)
40AT_CHECK([chmod u+w $file], 0)
41AT_CHECK([../../molecuilder -i $file --select-all-atoms --force-annealing --forces-file test.forces --steps 1 --undo], 0, [stdout], [stderr])
42AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/post/test-undo.conf], 0, [ignore], [ignore])
43
44AT_CLEANUP
45
46
47AT_SETUP([Molecules - Force Annealing with Redo])
48AT_KEYWORDS([molecules force-annealing redo])
49AT_XFAIL_IF([/bin/true])
50
51file=test.conf
52AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/pre/test.conf $file], 0)
53AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/pre/test.forces .], 0)
54AT_CHECK([chmod u+w $file], 0)
55AT_CHECK([../../molecuilder -i $file --select-all-atoms --force-annealing --forces-file test.forces --steps 1 --undo --redo], 0, [stdout], [stderr])
56AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/post/test.conf], 0, [ignore], [ignore])
57
58AT_CLEANUP
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