Action_Thermostats
Add_AtomRandomPerturbation
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.0
Candidate_v1.6.1
ChangeBugEmailaddress
ChangingTestPorts
ChemicalSpaceEvaluator
Combining_Subpackages
Debian_Package_split
Debian_package_split_molecuildergui_only
Disabling_MemDebug
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph_documentation
Enable_parallel_make_install
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
FitPartialCharges_GlobalError
Fix_ChronosMutex
Fix_StatusMsg
Fix_StepWorldTime_single_argument
Fix_Verbose_Codepatterns
ForceAnnealing_goodresults
ForceAnnealing_oldresults
ForceAnnealing_tocheck
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
GeometryObjects
Gui_displays_atomic_force_velocity
IndependentFragmentGrids_IntegrationTest
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
JobMarket_unresolvable_hostname_fix
PartialCharges_OrthogonalSummation
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
RotateToPrincipalAxisSystem_UndoRedo
StoppableMakroAction
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
stable
|
Last change
on this file since 8e0112 was 1cde364, checked in by Frederik Heber <heber@…>, 8 years ago |
|
Replaced outdated molecuilder_mpqc.in in tests Calculations and Examples.
|
-
Property mode
set to
100644
|
|
File size:
469 bytes
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| Line | |
|---|
| 1 | #!/bin/sh
|
|---|
| 2 | #
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| 3 | # wrapper for testing molecuilder
|
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| 4 |
|
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| 5 | . ../../atlocal
|
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| 6 |
|
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| 7 | SCLIBDIR="@abs_top_srcdir@/ThirdParty/mpqc_open/lib"
|
|---|
| 8 | export SCLIBDIR
|
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| 9 |
|
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| 10 | if test -e ${AUTOTEST_PATH}/../ThirdParty/mpqc_open/src/bin/mpqc/molecuilder_mpqc; then
|
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| 11 | ${AUTOTEST_PATH}/../ThirdParty/mpqc_open/src/bin/mpqc/molecuilder_mpqc -n "$*"
|
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| 12 | else
|
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| 13 | if test -e ${AUTOTEST_PATH}/molecuilder_mpqc; then
|
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| 14 | ${AUTOTEST_PATH}/molecuilder_mpqc -n "$*"
|
|---|
| 15 | else
|
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| 16 | echo "Could not find molecuilder_mpqc."
|
|---|
| 17 | exit 127
|
|---|
| 18 | fi
|
|---|
| 19 | fi
|
|---|
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