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https://github.com/nwchemgit/nwchem.git
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34 lines
952 B
Bash
Executable file
34 lines
952 B
Bash
Executable file
#!/usr/bin/env bash
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#
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# $Id$
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#
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# This is only a sample script to run all the relevant QA test cases.
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#
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# You will at least need to change NWCHEM_TARGET to match the target for your
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# system. If you system is managed using a queueing system, additional settings
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# for this will be needed. Please see the local documentation on your set up
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# for details.
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#
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# In addition you may need to specify additional setting for libraries or you
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# may need to load special modules. Please, check local documentation for
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# guidance.
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#
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export NWCHEM_TOP=`pwd`/..
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export NWCHEM_TARGET=LINUX64
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export NWCHEM_TEST=${NWCHEM_TOP}/QA/tests
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export NWCHEM_EXECUTABLE=`find "${NWCHEM_TOP}/bin" -perm -u-x -name "nwchem*"`
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nproc=4
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if [ "$1" != "" ] ; then
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nproc=$1
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fi
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. ./domknwchemenv
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./domknwchemrc
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status=$?
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if [[ $status != 0 ]]; then
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echo "ERROR: The script domknwchemrc failed. Exiting."
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exit $status
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fi
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date
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./domdtests.mpi $nproc
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./doqmtests.mpi $nproc fast
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date
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