Action_Thermostats
Add_AtomRandomPerturbation
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
Automaking_mpqc_open
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
ODR_violation_mpqc_open
PartialCharges_OrthogonalSummation
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
RotateToPrincipalAxisSystem_UndoRedo
StoppableMakroAction
Subpackage_levmar
Subpackage_vmg
ThirdParty_MPQC_rebuilt_buildsystem
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
stable
| Line | |
|---|
| 1 | #!/bin/bash
|
|---|
| 2 |
|
|---|
| 3 | # This script starts up a single MPI process.
|
|---|
| 4 | # It is used in parallel environments where it
|
|---|
| 5 | # is difficult to set up environment variables
|
|---|
| 6 | # or command line arguments that contain special
|
|---|
| 7 | # shell characters.
|
|---|
| 8 |
|
|---|
| 9 | mpqc=$1 && shift
|
|---|
| 10 | messagegrp=$1 && shift
|
|---|
| 11 | threadgrp=$1 && shift
|
|---|
| 12 | memorygrp=$1 && shift
|
|---|
| 13 | integral=$1 && shift
|
|---|
| 14 |
|
|---|
| 15 | function isodecode() {
|
|---|
| 16 | str=$1 && shift
|
|---|
| 17 | echo $str | sed -e 's/%20/ /g' \
|
|---|
| 18 | -e 's/%3c/</g' -e 's/%3e/>/g' \
|
|---|
| 19 | -e 's/%5b/[/g' -e 's/%5d/]/g' \
|
|---|
| 20 | -e 's/%24/$/g' \
|
|---|
| 21 | -e 's/%38/:/g' \
|
|---|
| 22 | -e 's/%28/(/g' -e 's/%29/)/g' \
|
|---|
| 23 | -e 's/%25/%/g'
|
|---|
| 24 | }
|
|---|
| 25 |
|
|---|
| 26 | if [ "$messagegrp" != none ]; then
|
|---|
| 27 | export MESSAGEGRP=`isodecode $messagegrp`
|
|---|
| 28 | fi
|
|---|
| 29 |
|
|---|
| 30 | if [ "$threadgrp" != none ]; then
|
|---|
| 31 | export THREADGRP=`isodecode $threadgrp`
|
|---|
| 32 | fi
|
|---|
| 33 |
|
|---|
| 34 | if [ "$memorygrp" != none ]; then
|
|---|
| 35 | export MEMORYGRP=`isodecode $memorygrp`
|
|---|
| 36 | fi
|
|---|
| 37 |
|
|---|
| 38 | if [ "$integral" != none ]; then
|
|---|
| 39 | export INTEGRAL=`isodecode $integral`
|
|---|
| 40 | fi
|
|---|
| 41 |
|
|---|
| 42 |
|
|---|
| 43 | $mpqc $*
|
|---|
| 44 |
|
|---|
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