mirror of
https://github.com/nwchemgit/nwchem.git
synced 2026-07-21 06:25:21 -04:00
41 lines
1.1 KiB
Bash
41 lines
1.1 KiB
Bash
#!/usr/bin/env bash
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get_nwchem_top(){
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if [[ -z "${NWCHEM_TOP}" ]]; then
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DIRQA=`dirname "$0"`
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MYPWD=`pwd`
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NWCHEM_TOP=`echo ${MYPWD}/${DIRQA} | sed -e 's/\/QA.*//' `
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fi
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echo $NWCHEM_TOP
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}
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get_nwchem_target(){
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if [[ -z "${NWCHEM_TARGET}" ]]; then
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UNAME_S=$(uname -s)
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if [[ ${UNAME_S} == Linux ]]; then
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NWCHEM_TARGET=LINUX64
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elif [[ ${UNAME_S} == Darwin ]]; then
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NWCHEM_TARGET=MACX64
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else
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echo
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echo You must define NWCHEM_TARGET in your environment to be the name
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echo of the machine you wish to build for ... for example
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echo export NWCHEM_TARGET=SOLARIS
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echo Known targets are SOLARIS, ...
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echo See the INSTALL instructions for a complete list
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echo ${UNAME_S}
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exit 1
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fi
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fi
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echo $NWCHEM_TARGET
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}
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get_nwchem_executable(){
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NWCHEM_TOP=$(get_nwchem_top)
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NWCHEM_TARGET=$(get_nwchem_target)
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if [[ $(echo $NWCHEM_EXECUTABLE|cut -c 1-11) == 'singularity' ]] || [[ $(echo $NWCHEM_EXECUTABLE|cut -c 1-9) == 'apptainer' ]] || [[ -f $NWCHEM_EXECUTABLE ]]; then
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NWCHEM=$NWCHEM_EXECUTABLE
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else
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NWCHEM=${NWCHEM_TOP}/bin/${NWCHEM_TARGET}/nwchem
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fi
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echo $NWCHEM
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}
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