Candidate_v1.7.0
stable
|
Last change
on this file since 5aa337 was 167523, checked in by Frederik Heber <frederik.heber@…>, 8 years ago |
|
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.
|
-
Property mode
set to
100644
|
|
File size:
1.2 KB
|
| Line | |
|---|
| 1 | #
|
|---|
| 2 | # MoleCuilder - creates and alters molecular systems
|
|---|
| 3 | # Copyright (C) 2017 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 | AT_BANNER([MoleCuilder - structure optimization integration])
|
|---|
| 19 |
|
|---|
| 20 | # testing structure optimization simulation of water
|
|---|
| 21 | m4_include([StructureOptimization/testsuite-integration-structureoptimization-water.at])
|
|---|
| 22 |
|
|---|
| 23 | # testing structure optimization simulation of methane
|
|---|
| 24 | m4_include([StructureOptimization/testsuite-integration-structureoptimization-methane.at])
|
|---|
| 25 |
|
|---|
| 26 | # testing structure optimization simulation of ethane
|
|---|
| 27 | m4_include([StructureOptimization/testsuite-integration-structureoptimization-ethane.at])
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
