AutomationFragmentation_failures
Candidate_v1.6.1
ChemicalSpaceEvaluator
Exclude_Hydrogens_annealWithBondGraph
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
PythonUI_with_named_parameters
StoppableMakroAction
TremoloParser_IncreasedPrecision
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Last change
on this file since e77580 was 322d58, checked in by Frederik Heber <frederik.heber@…>, 7 years ago |
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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.
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-
Property mode
set to
100644
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File size:
1.3 KB
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| 1 | #
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| 2 | # MoleCuilder - creates and alters molecular systems
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| 3 | # Copyright (C) 2008-2012 University of Bonn
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| 4 | #
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| 5 | # This program is free software: you can redistribute it and/or modify
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| 6 | # it under the terms of the GNU General Public License as published by
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| 7 | # the Free Software Foundation, either version 3 of the License, or
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| 8 | # (at your option) any later version.
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| 9 | #
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| 10 | # This program is distributed in the hope that it will be useful,
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| 11 | # but WITHOUT ANY WARRANTY; without even the implied warranty of
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| 12 | # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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| 13 | # GNU General Public License for more details.
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| 14 | #
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| 15 | # You should have received a copy of the GNU General Public License
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| 16 | # along with this program. If not, see <http://www.gnu.org/licenses/>.
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| 17 | #
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| 18 | AT_BANNER([MoleCuilder - integration test])
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| 19 |
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| 20 | # check integration of fragment jobs energy calculation
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| 21 | m4_include([FragmentJobs/testsuite-integration-fragmentjobs.at])
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| 22 |
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| 23 | # check integration of molecular dynamics
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| 24 | m4_include([MolecularDynamics/testsuite-integration-moleculardynamics.at])
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| 25 |
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| 26 | # check integration of structure optimization
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| 27 | #m4_include([StructureOptimization/testsuite-integration-structureoptimization.at])
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| 28 |
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| 29 | # check integration of potential fitting
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| 30 | m4_include([PotentialFitting/testsuite-integration-potentialfitting.at])
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