Action_Thermostats
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
ChemicalSpaceEvaluator
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Exclude_Hydrogens_annealWithBondGraph
Fix_Verbose_Codepatterns
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
Recreated_GuiChecks
StoppableMakroAction
TremoloParser_IncreasedPrecision
|
Last change
on this file since d24ef58 was 5aaa43, checked in by Frederik Heber <heber@…>, 12 years ago |
|
FIX: Fixed new copyright line since start of 2013 in CodeChecks test.
- we must look for either Uni Bonn or myself.
- added second copyright line since from 1st of Jan 2013 I am not employed
by University of Bonn anymore, hence changes to the code are my own
copyright.
|
-
Property mode
set to
100644
|
|
File size:
1.6 KB
|
| Rev | Line | |
|---|
| [6253ed] | 1 | #
|
|---|
| 2 | # MoleCuilder - creates and alters molecular systems
|
|---|
| 3 | # Copyright (C) 2008-2012 University of Bonn
|
|---|
| [5aaa43] | 4 | # Copyright (C) 2013 Frederik Heber
|
|---|
| [6253ed] | 5 | #
|
|---|
| 6 | # This program is free software: you can redistribute it and/or modify
|
|---|
| 7 | # it under the terms of the GNU General Public License as published by
|
|---|
| 8 | # the Free Software Foundation, either version 3 of the License, or
|
|---|
| 9 | # (at your option) any later version.
|
|---|
| 10 | #
|
|---|
| 11 | # This program is distributed in the hope that it will be useful,
|
|---|
| 12 | # but WITHOUT ANY WARRANTY; without even the implied warranty of
|
|---|
| 13 | # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
|
|---|
| 14 | # GNU General Public License for more details.
|
|---|
| 15 | #
|
|---|
| 16 | # You should have received a copy of the GNU General Public License
|
|---|
| 17 | # along with this program. If not, see <http://www.gnu.org/licenses/>.
|
|---|
| 18 | #
|
|---|
| [520f93] | 19 | ### parsing xyz
|
|---|
| 20 |
|
|---|
| 21 |
|
|---|
| 22 | AT_SETUP([Parser - saving xyz file])
|
|---|
| [e611dc] | 23 | AT_KEYWORDS([parser output xyz])
|
|---|
| [520f93] | 24 |
|
|---|
| [072f0e] | 25 | AT_CHECK([../../molecuilder -l ${abs_top_srcdir}/tests/regression/Parser/Xyz/pre/test.xyz --output-as store.xyz], 0, [ignore], [ignore])
|
|---|
| [7db9bd] | 26 | AT_CHECK([diff -I '.*Created by molecuilder.*' store.xyz ${abs_top_srcdir}/tests/regression/Parser/Xyz/post/test.xyz], 0, [ignore], [ignore])
|
|---|
| [520f93] | 27 |
|
|---|
| 28 | AT_CLEANUP
|
|---|
| [d5b90b] | 29 |
|
|---|
| 30 | AT_SETUP([Parser - saving huge coordinates xyz file])
|
|---|
| 31 | AT_KEYWORDS([parser output xyz])
|
|---|
| 32 |
|
|---|
| 33 | AT_CHECK([../../molecuilder -l ${abs_top_srcdir}/tests/regression/Parser/Xyz/pre/HugeCoordinates.xyz --output-as store.xyz], 0, [ignore], [ignore])
|
|---|
| 34 | AT_CHECK([diff -I '.*Created by molecuilder.*' store.xyz ${abs_top_srcdir}/tests/regression/Parser/Xyz/post/HugeCoordinates.xyz], 0, [ignore], [ignore])
|
|---|
| 35 |
|
|---|
| 36 | AT_CLEANUP
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
