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Martin Kurečka
Plumed AlphaFold
Commits
da468c0e
There was an error fetching the commit references. Please try again later.
Commit
da468c0e
authored
7 years ago
by
Giovanni Bussi
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Plain Diff
Fix #336
parent
817e8a08
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Changes
4
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4 changed files
patches/namd-2.8.config
+2
-0
2 additions, 0 deletions
patches/namd-2.8.config
patches/namd-2.9.config
+3
-0
3 additions, 0 deletions
patches/namd-2.9.config
patches/patch.sh
+10
-5
10 additions, 5 deletions
patches/patch.sh
patches/qespresso-5.0.2.config
+2
-0
2 additions, 0 deletions
patches/qespresso-5.0.2.config
with
17 additions
and
5 deletions
patches/namd-2.8.config
+
2
−
0
View file @
da468c0e
...
@@ -11,3 +11,5 @@ function plumed_patch_info(){
...
@@ -11,3 +11,5 @@ function plumed_patch_info(){
echo
""
echo
""
echo
"For more information on NAMD you should visit http://www.ks.uiuc.edu/Research/namd/"
echo
"For more information on NAMD you should visit http://www.ks.uiuc.edu/Research/namd/"
}
}
plumed_ignore_mpi
=
yes
This diff is collapsed.
Click to expand it.
patches/namd-2.9.config
+
3
−
0
View file @
da468c0e
...
@@ -11,3 +11,6 @@ function plumed_patch_info(){
...
@@ -11,3 +11,6 @@ function plumed_patch_info(){
echo
""
echo
""
echo
"For more information on NAMD you should visit http://www.ks.uiuc.edu/Research/namd/"
echo
"For more information on NAMD you should visit http://www.ks.uiuc.edu/Research/namd/"
}
}
plumed_ignore_mpi
=
yes
This diff is collapsed.
Click to expand it.
patches/patch.sh
+
10
−
5
View file @
da468c0e
...
@@ -57,6 +57,9 @@ save_originals=
...
@@ -57,6 +57,9 @@ save_originals=
quiet
=
quiet
=
mdroot
=
mdroot
=
# default value:
plumed_ignore_mpi
=
no
for
option
for
option
do
do
...
@@ -281,11 +284,13 @@ case "$action" in
...
@@ -281,11 +284,13 @@ case "$action" in
echo
"by the PLUMED_KERNEL environment variable"
echo
"by the PLUMED_KERNEL environment variable"
fi
fi
echo
""
if
[
"
$plumed_ignore_mpi
"
=
no
]
;
then
if
grep
-q
"D__PLUMED_HAS_MPI=1"
"
$PLUMED_ROOT
"
/src/config/compile_options.sh
;
then
echo
""
echo
"PLUMED is compiled with MPI support so you can configure
$engine
with MPI"
if
grep
-q
"D__PLUMED_HAS_MPI=1"
"
$PLUMED_ROOT
"
/src/config/compile_options.sh
;
then
else
echo
"PLUMED is compiled with MPI support so you can configure
$engine
with MPI"
echo
"PLUMED is compiled WITHOUT MPI support so you CANNOT configure
$engine
with MPI"
else
echo
"PLUMED is compiled WITHOUT MPI support so you CANNOT configure
$engine
with MPI"
fi
fi
fi
...
...
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Click to expand it.
patches/qespresso-5.0.2.config
+
2
−
0
View file @
da468c0e
...
@@ -21,3 +21,5 @@ function plumed_patch_info(){
...
@@ -21,3 +21,5 @@ function plumed_patch_info(){
echo
"For more information on Quantum Espresso you should visit http://www.quantum-espresso.org"
echo
"For more information on Quantum Espresso you should visit http://www.quantum-espresso.org"
}
}
plumed_ignore_mpi
=
yes
This diff is collapsed.
Click to expand it.
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