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Martin Kurečka
Plumed AlphaFold
Commits
30adc681
There was an error fetching the commit references. Please try again later.
Commit
30adc681
authored
5 years ago
by
Gareth Tribello
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Removed facility to deal with snip in go-example-check as snip is no longer allowed in inputs
parent
9c40e412
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user-doc/go-example-check
+3
-6
3 additions, 6 deletions
user-doc/go-example-check
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6 deletions
user-doc/go-example-check
+
3
−
6
View file @
30adc681
...
@@ -93,13 +93,13 @@ rm -rf FOURIER_TRANSFORM.txt
...
@@ -93,13 +93,13 @@ rm -rf FOURIER_TRANSFORM.txt
# These are problems that Max and Carlo need to fix
# These are problems that Max and Carlo need to fix
rm
-rf
NOE.txt SAXS.txt RDC.txt LOCALENSEMBLE.txt EEFSOLV.txt EMMI.txt METAINFERENCE.txt/2.dat
rm
-rf
NOE.txt SAXS.txt RDC.txt LOCALENSEMBLE.txt EEFSOLV.txt EMMI.txt METAINFERENCE.txt/2.dat
# These are problems for Giovanni to fix
# These are problems for Giovanni to fix
rm
-rf
PIECEWISE.txt PUCKERING.txt/
MiscelaneousPP.md/19.dat
rm
-rf
PIECEWISE.txt PUCKERING.txt/
# These are things for Omar to fix
# These are things for Omar to fix
rm
-rf
VES_OUTPUT_FES.txt/ VES_LINEAR_EXPANSION.txt/
rm
-rf
VES_OUTPUT_FES.txt/ VES_LINEAR_EXPANSION.txt/
# Not sure how to get this to work - won't compile on my laptop GAT
# Not sure how to get this to work - won't compile on my laptop GAT
rm
-rf
DRR.txt
rm
-rf
DRR.txt
# Stuff in tutorials that doesn't quite work
# Stuff in tutorials that doesn't quite work
rm
-f
a-trieste-6.txt/1.dat a-trieste-6.txt/2.dat
rm
-f
a-trieste-6.txt/1.dat a-trieste-6.txt/2.dat
Miscellaneous/17.dat
rm
-rf
isdb-1.txt isdb-2.txt performance-optimization.txt
rm
-rf
isdb-1.txt isdb-2.txt performance-optimization.txt
rm
-rf
ves-lugano2017-02-ves1.txt ves-lugano2017-03-ves2.txt ves-lugano2017-04-kinetics.txt
rm
-rf
ves-lugano2017-02-ves1.txt ves-lugano2017-03-ves2.txt ves-lugano2017-04-kinetics.txt
...
@@ -128,11 +128,10 @@ for dir in * ; do
...
@@ -128,11 +128,10 @@ for dir in * ; do
fi
fi
# Now running test with PLUMED
# Now running test with PLUMED
nsnip
=
`
grep
snip
$file
|
wc
-l
|
awk
'{print $1}'
`
nload
=
`
grep
"LOAD"
$file
|
wc
-l
|
awk
'{print $1}'
`
nload
=
`
grep
"LOAD"
$file
|
wc
-l
|
awk
'{print $1}'
`
# Want to get rid of these
# Want to get rid of these
ntarget
=
`
grep
"TARGET="
$file
|
wc
-l
|
awk
'{print $1}'
`
ntarget
=
`
grep
"TARGET="
$file
|
wc
-l
|
awk
'{print $1}'
`
if
[
$nsnip
-eq
0
]
&&
[
$nload
-eq
0
]
&&
[
$nfill
-eq
0
]
;
then
if
[
$nload
-eq
0
]
&&
[
$nfill
-eq
0
]
;
then
hasrep
=
0
hasrep
=
0
settings
=
`
grep
"#SETTINGS"
$file
|
wc
-l
|
awk
'{print $1}'
`
settings
=
`
grep
"#SETTINGS"
$file
|
wc
-l
|
awk
'{print $1}'
`
if
[
$settings
-gt
0
]
;
then
if
[
$settings
-gt
0
]
;
then
...
@@ -154,8 +153,6 @@ for dir in * ; do
...
@@ -154,8 +153,6 @@ for dir in * ; do
echo
WARNING: FILE named
$dir
/
$file
tries to LOAD external functionality
echo
WARNING: FILE named
$dir
/
$file
tries to LOAD external functionality
elif
[
$nfill
-gt
0
]
;
then
elif
[
$nfill
-gt
0
]
;
then
echo
ERROR: File named
$dir
/
$file
contains a FILL statement
echo
ERROR: File named
$dir
/
$file
contains a FILL statement
else
echo
ERROR: File named
$dir
/
$file
contains a snip
fi
fi
done
done
cd
../
cd
../
...
...
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