diff --git a/QA/Nightly_Jobscripts/EMSL_Cascade b/QA/Nightly_Jobscripts/EMSL_Cascade index 45b7bad8e8..a5f5785171 100644 --- a/QA/Nightly_Jobscripts/EMSL_Cascade +++ b/QA/Nightly_Jobscripts/EMSL_Cascade @@ -1,4 +1,4 @@ -#!/bin/bash +#!/usr/bin/env bash #MSUB -A mscfops #MSUB -l "walltime=8:00:00" #MSUB -l "nodes=1:ppn=8" diff --git a/QA/Nightly_Jobscripts/EMSL_Chinook b/QA/Nightly_Jobscripts/EMSL_Chinook index 32b39e90f0..f8e73e0fd3 100644 --- a/QA/Nightly_Jobscripts/EMSL_Chinook +++ b/QA/Nightly_Jobscripts/EMSL_Chinook @@ -1,4 +1,4 @@ -#!/bin/bash +#!/usr/bin/env bash #MSUB -A mscfops #MSUB -l "walltime=8:00:00" #MSUB -l "nodes=2:ppn=8" diff --git a/QA/Nightly_Jobscripts/PNNL_Olympus b/QA/Nightly_Jobscripts/PNNL_Olympus index 9e41bf1fae..767d8d9cbf 100644 --- a/QA/Nightly_Jobscripts/PNNL_Olympus +++ b/QA/Nightly_Jobscripts/PNNL_Olympus @@ -1,4 +1,4 @@ -#!/bin/bash +#!/usr/bin/env bash #SBATCH -A NWCHEM #SBATCH -t 08:00:00 #SBATCH -N 1 diff --git a/QA/doNightlyTests.mpi b/QA/doNightlyTests.mpi index 662fddecfe..8b027665bb 100755 --- a/QA/doNightlyTests.mpi +++ b/QA/doNightlyTests.mpi @@ -1,4 +1,4 @@ -#!/bin/bash +#!/usr/bin/env bash # # $Id$ # diff --git a/QA/doafewqmtests.mpi b/QA/doafewqmtests.mpi index 65afa41111..ff42392f4e 100755 --- a/QA/doafewqmtests.mpi +++ b/QA/doafewqmtests.mpi @@ -1,4 +1,4 @@ -#!/bin/bash +#!/usr/bin/env bash # # $Id$ # diff --git a/QA/doalltests.mpi b/QA/doalltests.mpi index b5d9152f25..107fc92840 100755 --- a/QA/doalltests.mpi +++ b/QA/doalltests.mpi @@ -1,4 +1,4 @@ -#!/bin/bash +#!/usr/bin/env bash # # $Id$ # diff --git a/QA/dolibxctests.mpi b/QA/dolibxctests.mpi index 4c97b0869d..25168e5e00 100755 --- a/QA/dolibxctests.mpi +++ b/QA/dolibxctests.mpi @@ -1,4 +1,4 @@ -#!/bin/bash +#!/usr/bin/env bash # # $Id$ # diff --git a/QA/domdtests.mpi b/QA/domdtests.mpi index 45b2d86b2e..f7978dfeef 100755 --- a/QA/domdtests.mpi +++ b/QA/domdtests.mpi @@ -1,4 +1,4 @@ -#!/bin/bash +#!/usr/bin/env bash # # $Id$ # diff --git a/QA/domknwchemenv b/QA/domknwchemenv index 1c9bad4d03..12005c2627 100755 --- a/QA/domknwchemenv +++ b/QA/domknwchemenv @@ -1,4 +1,4 @@ -#!/bin/bash +#!/usr/bin/env bash # # $Id$ # diff --git a/QA/domknwchemrc b/QA/domknwchemrc index 42957dee81..739ea76394 100755 --- a/QA/domknwchemrc +++ b/QA/domknwchemrc @@ -1,4 +1,4 @@ -#!/bin/bash +#!/usr/bin/env bash # # $Id$ # diff --git a/QA/doqmmmtests.mpi b/QA/doqmmmtests.mpi index e4003c8b00..5ae91d2af1 100755 --- a/QA/doqmmmtests.mpi +++ b/QA/doqmmmtests.mpi @@ -1,4 +1,4 @@ -#!/bin/bash +#!/usr/bin/env bash # # $Id$ # diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi index db4bdeb923..e656243bbe 100755 --- a/QA/doqmtests.mpi +++ b/QA/doqmtests.mpi @@ -1,4 +1,4 @@ -#!/bin/bash +#!/usr/bin/env bash # # $Id$ # diff --git a/QA/doqmtests_bash b/QA/doqmtests_bash index 7da151d88f..647218ea8a 100644 --- a/QA/doqmtests_bash +++ b/QA/doqmtests_bash @@ -1,4 +1,4 @@ -#!/bin/bash -f +#!/usr/bin/env bash -f # # $Id: doqmtests.mpi 25922 2014-07-18 22:40:13Z edo $ # diff --git a/QA/dotcetests b/QA/dotcetests index 590b0500e5..1ffddf3444 100755 --- a/QA/dotcetests +++ b/QA/dotcetests @@ -1,4 +1,4 @@ -#!/bin/bash +#!/usr/bin/env bash # # $Id$ # diff --git a/QA/round_esp.sh b/QA/round_esp.sh index 6928c2156f..2a7e7c5eae 100755 --- a/QA/round_esp.sh +++ b/QA/round_esp.sh @@ -1,4 +1,4 @@ -#!/bin/bash +#!/usr/bin/env bash input_file=$1 read -r line < "$input_file" echo "$line" diff --git a/QA/runtests.mpi.unix_bash b/QA/runtests.mpi.unix_bash index a96945f706..91bedb7c0d 100755 --- a/QA/runtests.mpi.unix_bash +++ b/QA/runtests.mpi.unix_bash @@ -1,4 +1,4 @@ -#!/bin/bash -f +#!/usr/bin/env bash -f CWD=`pwd` SCRATCHDIR=$CWD/scratchdir TESTOUTPUTS=$CWD/testoutputs diff --git a/QA/sleep_loopqa.sh b/QA/sleep_loopqa.sh index 79e2c72049..0b2b63b1a8 100755 --- a/QA/sleep_loopqa.sh +++ b/QA/sleep_loopqa.sh @@ -1,4 +1,4 @@ -#!/bin/bash +#!/usr/bin/env bash #echo "starting sleep_loop.sh for command: " ${@} >& /tmp/out for last_arg in $@; do :; done # echo "last arg of ${#} is $last_arg" >& /tmp/out diff --git a/QA/tests/nwxc_ad_nwdft_bnzp/check b/QA/tests/nwxc_ad_nwdft_bnzp/check index b39e6651f7..06e4750748 100755 --- a/QA/tests/nwxc_ad_nwdft_bnzp/check +++ b/QA/tests/nwxc_ad_nwdft_bnzp/check @@ -1,4 +1,4 @@ -#!/bin/bash +#!/usr/bin/env bash exec=/home/d3y133/nwchem-dev/nwchem-ref/QA/tests/nwxc_nwdft_4n tkdiff $exec/4n_b1b95.out 4n_b1b95.out tkdiff $exec/4n_b97-3.out 4n_b97-3.out diff --git a/QA/tests/nwxc_ad_nwdft_bnzp/run b/QA/tests/nwxc_ad_nwdft_bnzp/run index 0dac4f8dbe..3b8d26d85f 100755 --- a/QA/tests/nwxc_ad_nwdft_bnzp/run +++ b/QA/tests/nwxc_ad_nwdft_bnzp/run @@ -1,4 +1,4 @@ -#!/bin/bash +#!/usr/bin/env bash exec=/home/d3y133/nwchem-dev/nwchem-trunk/bin/LINUX64/nwchem $exec 4n_b1b95.nw 2>&1 | tee 4n_b1b95.out $exec 4n_b97-3.nw 2>&1 | tee 4n_b97-3.out diff --git a/QA/tests/nwxc_mx_nwdft_bnzp/check b/QA/tests/nwxc_mx_nwdft_bnzp/check index b39e6651f7..06e4750748 100755 --- a/QA/tests/nwxc_mx_nwdft_bnzp/check +++ b/QA/tests/nwxc_mx_nwdft_bnzp/check @@ -1,4 +1,4 @@ -#!/bin/bash +#!/usr/bin/env bash exec=/home/d3y133/nwchem-dev/nwchem-ref/QA/tests/nwxc_nwdft_4n tkdiff $exec/4n_b1b95.out 4n_b1b95.out tkdiff $exec/4n_b97-3.out 4n_b97-3.out diff --git a/QA/tests/nwxc_mx_nwdft_bnzp/run b/QA/tests/nwxc_mx_nwdft_bnzp/run index 0dac4f8dbe..3b8d26d85f 100755 --- a/QA/tests/nwxc_mx_nwdft_bnzp/run +++ b/QA/tests/nwxc_mx_nwdft_bnzp/run @@ -1,4 +1,4 @@ -#!/bin/bash +#!/usr/bin/env bash exec=/home/d3y133/nwchem-dev/nwchem-trunk/bin/LINUX64/nwchem $exec 4n_b1b95.nw 2>&1 | tee 4n_b1b95.out $exec 4n_b97-3.nw 2>&1 | tee 4n_b97-3.out diff --git a/QA/tests/nwxc_nwdft_bnzp/check b/QA/tests/nwxc_nwdft_bnzp/check index b39e6651f7..06e4750748 100755 --- a/QA/tests/nwxc_nwdft_bnzp/check +++ b/QA/tests/nwxc_nwdft_bnzp/check @@ -1,4 +1,4 @@ -#!/bin/bash +#!/usr/bin/env bash exec=/home/d3y133/nwchem-dev/nwchem-ref/QA/tests/nwxc_nwdft_4n tkdiff $exec/4n_b1b95.out 4n_b1b95.out tkdiff $exec/4n_b97-3.out 4n_b97-3.out diff --git a/QA/tests/nwxc_nwdft_bnzp/run b/QA/tests/nwxc_nwdft_bnzp/run index 0dac4f8dbe..3b8d26d85f 100755 --- a/QA/tests/nwxc_nwdft_bnzp/run +++ b/QA/tests/nwxc_nwdft_bnzp/run @@ -1,4 +1,4 @@ -#!/bin/bash +#!/usr/bin/env bash exec=/home/d3y133/nwchem-dev/nwchem-trunk/bin/LINUX64/nwchem $exec 4n_b1b95.nw 2>&1 | tee 4n_b1b95.out $exec 4n_b97-3.nw 2>&1 | tee 4n_b97-3.out diff --git a/contrib/add_Id b/contrib/add_Id index f1e29732d7..641476600d 100755 --- a/contrib/add_Id +++ b/contrib/add_Id @@ -1,4 +1,4 @@ -#!/bin/bash +#!/usr/bin/env bash # # add_Id # ------ diff --git a/contrib/add_Id_C b/contrib/add_Id_C index b85668eb76..fa96e4d515 100755 --- a/contrib/add_Id_C +++ b/contrib/add_Id_C @@ -1,4 +1,4 @@ -#!/bin/bash +#!/usr/bin/env bash # # Add the $Id: $ construct to a C file. For simplicity it is simply appended. # diff --git a/contrib/add_Id_Fortran b/contrib/add_Id_Fortran index b7719ca1d6..3abc8bbeaf 100755 --- a/contrib/add_Id_Fortran +++ b/contrib/add_Id_Fortran @@ -1,4 +1,4 @@ -#!/bin/bash +#!/usr/bin/env bash # # Add the $Id: $ construct to a Fortran file. For simplicity it is simply appended. # diff --git a/contrib/add_Id_Makefile b/contrib/add_Id_Makefile index 0c0db740f0..22264fd6a3 100755 --- a/contrib/add_Id_Makefile +++ b/contrib/add_Id_Makefile @@ -1,4 +1,4 @@ -#!/bin/bash +#!/usr/bin/env bash # # Add the $Id: $ construct to a Makefile. For simplicity it is simply appended. # This is used to avoid adding the C-style construct in Makefile include files. diff --git a/contrib/contributors/contributors b/contrib/contributors/contributors index 50372d81fb..193a313058 100755 --- a/contrib/contributors/contributors +++ b/contrib/contributors/contributors @@ -1,4 +1,4 @@ -#!/bin/bash +#!/usr/bin/env bash function usage() { cat < dimer.out.rhf; diff --git a/contrib/getmem.nwchem b/contrib/getmem.nwchem index 26655fbc51..35eaa5bf31 100755 --- a/contrib/getmem.nwchem +++ b/contrib/getmem.nwchem @@ -1,4 +1,4 @@ -#!/bin/bash +#!/usr/bin/env bash # # $Id$ # this script tries to figure out no. of processors and RAM diff --git a/contrib/git.nwchem/dotar68_git.sh b/contrib/git.nwchem/dotar68_git.sh index 185c7ddb22..4b035f3475 100755 --- a/contrib/git.nwchem/dotar68_git.sh +++ b/contrib/git.nwchem/dotar68_git.sh @@ -1,4 +1,4 @@ -#!/bin/bash +#!/usr/bin/env bash rm -rf temp.`date +%Y%m%d` mkdir -p temp.`date +%Y%m%d` cd temp.`date +%Y%m%d` diff --git a/contrib/git.nwchem/dotar_release.sh b/contrib/git.nwchem/dotar_release.sh index 67c44f526d..c3c4601aa7 100755 --- a/contrib/git.nwchem/dotar_release.sh +++ b/contrib/git.nwchem/dotar_release.sh @@ -1,4 +1,4 @@ -#!/bin/bash +#!/usr/bin/env bash Vx=7 Vy=0 Vz=0 diff --git a/contrib/git.nwchem/download_count_releases.sh b/contrib/git.nwchem/download_count_releases.sh index 7ac2498616..9717d1ab70 100755 --- a/contrib/git.nwchem/download_count_releases.sh +++ b/contrib/git.nwchem/download_count_releases.sh @@ -1,3 +1,3 @@ -#!/bin/bash +#!/usr/bin/env bash curl -s https://api.github.com/repos/nwchemgit/nwchem/releases|egrep dow|sed 's/\"browser\_download\_url\":\ \"https:\/\/github.com\/nwchemgit\/nwchem\/releases\/download\///g' | sed 's/\"//g' # curl -s https://api.github.com/repos/nwchemgit/nwchem/releases|egrep dow|sed 's/\"browser\_download\_url\":\ \"https:\/\/github.com\/nwchemgit\/nwchem\/releases\/download\//g' diff --git a/contrib/git.nwchem/generate_changelog.sh b/contrib/git.nwchem/generate_changelog.sh index 6fa112fbeb..8237f48f1f 100755 --- a/contrib/git.nwchem/generate_changelog.sh +++ b/contrib/git.nwchem/generate_changelog.sh @@ -1,4 +1,4 @@ -#!/bin/bash -f +#!/usr/bin/env bash -f #git log v6.8...v6.8-release --oneline --reverse #args are tag1 and tag2 git log $1...$2 --oneline --reverse diff --git a/contrib/mapointer_test/fix_include_files b/contrib/mapointer_test/fix_include_files index c1f91d0a04..1381f25205 100755 --- a/contrib/mapointer_test/fix_include_files +++ b/contrib/mapointer_test/fix_include_files @@ -1,4 +1,4 @@ -#!/bin/bash +#!/usr/bin/env bash # # $Id$ # diff --git a/contrib/mkdocs/build_website.sh b/contrib/mkdocs/build_website.sh index 030fc8ceeb..ac47286ad4 100755 --- a/contrib/mkdocs/build_website.sh +++ b/contrib/mkdocs/build_website.sh @@ -1,4 +1,4 @@ -#!/bin/bash +#!/usr/bin/env bash MYPWD=`pwd` if [[ -z "${NWCHEM_TOP}" ]]; then DIRMKDOCS=`dirname "$0"` diff --git a/contrib/mkdocs/preload.sh b/contrib/mkdocs/preload.sh index c104777445..b8cf68a00d 100755 --- a/contrib/mkdocs/preload.sh +++ b/contrib/mkdocs/preload.sh @@ -1,4 +1,4 @@ -#!/bin/bash +#!/usr/bin/env bash rm -rf nwchemgit.github.io_temp git clone --depth 1 git@github.com:nwchemgit/nwchemgit.github.io.git nwchemgit.github.io_temp cd nwchemgit.github.io_temp diff --git a/contrib/mkdocs/remove_svg.sh b/contrib/mkdocs/remove_svg.sh index b16ca17d3c..7fb834d02a 100755 --- a/contrib/mkdocs/remove_svg.sh +++ b/contrib/mkdocs/remove_svg.sh @@ -1,4 +1,4 @@ -#!/bin/bash +#!/usr/bin/env bash sed \ -e 's/\"\$\$/\$\$/' win64_ma_nxtval.patch < comex_configure.patch < $1/tcgmsg/tcgmsg-mpi/sndrcv.h.mod mv $1/tcgmsg/tcgmsg-mpi/sndrcv.h.mod $1/tcgmsg/tcgmsg-mpi/sndrcv.h sed -e 's/NXTVAL_/NXTVAL_OFF_/' $1/tcgmsg/tcgmsg-mpi/srftoc.h > $1/tcgmsg/tcgmsg-mpi/srftoc.h.mod diff --git a/src/util/shortsrc b/src/util/shortsrc index 8f02dbd5c4..a0450494c8 100755 --- a/src/util/shortsrc +++ b/src/util/shortsrc @@ -1,4 +1,4 @@ -#!/bin/bash +#!/usr/bin/env bash mv util_version.F bigv.F cat > util_version.F<& make.log &