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fix Multiwfn 3.6 installation on RHEL8 #11402

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Merged
smoors merged 1 commit into from
Sep 29, 2020
Merged

fix Multiwfn 3.6 installation on RHEL8 #11402

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6 changes: 5 additions & 1 deletion easybuild/easyconfigs/m/Multiwfn/Multiwfn-3.6-intel-2019a.eb
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Original file line number Diff line number Diff line change
Expand Up @@ -14,7 +14,11 @@ toolchain = {'name': 'intel', 'version': '2019a'}

source_urls = ['http://sobereva.com/multiwfn/misc/']
sources = ['%(name)s_%(version)s_src_Linux.zip']
checksums = ['843f2ff0cba8e567b8c537c54ae68a4c242aaf2f08e828331a2d9cbfc7ba0a80']
patches = ['%(name)s-%(version)s_RHEL8.patch']
checksums = [
'843f2ff0cba8e567b8c537c54ae68a4c242aaf2f08e828331a2d9cbfc7ba0a80', # Multiwfn_3.6_src_Linux.zip
'7a9e0eaa595355548258dfa978ae62dde2ffaa5d82f7dc100421dc5494f79699', # Multiwfn-3.6_RHEL8.patch
]

# Make sure the noGUI.sh script runs in bash.
prebuildopts = '/bin/bash noGUI.sh && cd noGUI && '
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6 changes: 5 additions & 1 deletion easybuild/easyconfigs/m/Multiwfn/Multiwfn-3.6-intel-2019b.eb
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Original file line number Diff line number Diff line change
Expand Up @@ -17,7 +17,11 @@ source_urls = [
'http://sobereva.com/multiwfn/old/%(version)s/',
]
sources = ['%(name)s_%(version)s_src_Linux.zip']
checksums = ['843f2ff0cba8e567b8c537c54ae68a4c242aaf2f08e828331a2d9cbfc7ba0a80']
patches = ['%(name)s-%(version)s_RHEL8.patch']
checksums = [
'843f2ff0cba8e567b8c537c54ae68a4c242aaf2f08e828331a2d9cbfc7ba0a80', # Multiwfn_3.6_src_Linux.zip
'7a9e0eaa595355548258dfa978ae62dde2ffaa5d82f7dc100421dc5494f79699', # Multiwfn-3.6_RHEL8.patch
]

# Make sure the noGUI.sh script runs in bash.
prebuildopts = '/bin/bash noGUI.sh && cd noGUI && '
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15 changes: 15 additions & 0 deletions easybuild/easyconfigs/m/Multiwfn/Multiwfn-3.6_RHEL8.patch
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Original file line number Diff line number Diff line change
@@ -0,0 +1,15 @@
# grep appareantly works slightly different on RHEL7 and RHEL8
# see: https://github.com/easybuilders/easybuild-easyconfigs/issues/11394
# SEP 29th 2020 by B. Hajgato (UGent)
diff -ru Multiwfn_3.6_src_Linux.orig/noGUI.sh Multiwfn_3.6_src_Linux/noGUI.sh
--- Multiwfn_3.6_src_Linux.orig/noGUI.sh 2020-09-29 11:50:28.477655541 +0200
+++ Multiwfn_3.6_src_Linux/noGUI.sh 2020-09-29 11:48:33.489854445 +0200
@@ -5,7 +5,7 @@
cp *.F noGUI
for f90 in *.f90
do
-grep -v -E "use dislin_d|use plot|use GUI|call drawdomaingui|call drawmolgui|call drawplanegui|call drawisosurgui|call drawmoltopogui|call drawsurfanalysis|call drawbasinintgui|call drawmol|call drawcurve|call drawscatter|call drawmatcolor|call drawplane|call useclrind|metafl|call window|scrmod|imgfmt|call page|disini|hwfont|axslen|axspos|wintit|call ticks|errmod|labdig|call name|setgrf|call graf|setrgb|call dash|call grid|call solid|call curve|call color|box2d|endgrf|xaxgit|disfin|disini|call ticks|errmod|legini|legtit|call frame|legpos|leglin|legpat|swgfnt|setscr|symfil|messag|imgfmt|complx|sursze|call center|rlmess|call rline|call height|setxid|winsiz|autres|ax3len|crvmat|getscr|ticpos|call labels|call dot|winsiz|namdis|call linwid|call legend|call setboxgui|call selfilegui|call selcolor|call setcolor|call minigui|call texmod|call triplx|call legopt|call myline|call hname|call setgraphformat" $f90 -i > noGUI/$f90
+LC_ALL=C grep -v -E "use dislin_d|use plot|use GUI|call drawdomaingui|call drawmolgui|call drawplanegui|call drawisosurgui|call drawmoltopogui|call drawsurfanalysis|call drawbasinintgui|call drawmol|call drawcurve|call drawscatter|call drawmatcolor|call drawplane|call useclrind|metafl|call window|scrmod|imgfmt|call page|disini|hwfont|axslen|axspos|wintit|call ticks|errmod|labdig|call name|setgrf|call graf|setrgb|call dash|call grid|call solid|call curve|call color|box2d|endgrf|xaxgit|disfin|disini|call ticks|errmod|legini|legtit|call frame|legpos|leglin|legpat|swgfnt|setscr|symfil|messag|imgfmt|complx|sursze|call center|rlmess|call rline|call height|setxid|winsiz|autres|ax3len|crvmat|getscr|ticpos|call labels|call dot|winsiz|namdis|call linwid|call legend|call setboxgui|call selfilegui|call selcolor|call setcolor|call minigui|call texmod|call triplx|call legopt|call myline|call hname|call setgraphformat" $f90 -i > noGUI/$f90
done
echo "Now you should run:"
echo "cd noGUI"