Candidate_v1.6.1
ChemicalSpaceEvaluator
Exclude_Hydrogens_annealWithBondGraph
ForceAnnealing_with_BondGraph_contraction-expansion
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Last change
on this file since 31baf0 was 167523, checked in by Frederik Heber <frederik.heber@…>, 7 years ago |
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Added integration tests on Structure Optimization.
- we use the same systems as in MD case except for water-filled box which does
not make sense as long as we do not use long-range forces.
- also we perturb the configurations randomly with a set seed and everything.
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-
Property mode
set to
100644
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File size:
1.2 KB
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| 1 | #
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| 2 | # MoleCuilder - creates and alters molecular systems
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| 3 | # Copyright (C) 2017 Frederik Heber
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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 - structure optimization integration])
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| 19 |
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| 20 | # testing structure optimization simulation of water
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| 21 | m4_include([StructureOptimization/testsuite-integration-structureoptimization-water.at])
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| 22 |
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| 23 | # testing structure optimization simulation of methane
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| 24 | m4_include([StructureOptimization/testsuite-integration-structureoptimization-methane.at])
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| 25 |
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| 26 | # testing structure optimization simulation of ethane
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| 27 | m4_include([StructureOptimization/testsuite-integration-structureoptimization-ethane.at])
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