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schwede
openstructure
Commits
bffabd2b
Commit
bffabd2b
authored
6 years ago
by
Gerardo Tauriello
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Fix charmm update of compounds.chemlib in recipes.
parent
7924e7b6
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docker/Dockerfile
+1
-1
1 addition, 1 deletion
docker/Dockerfile
singularity/Singularity.1.8.0
+1
-1
1 addition, 1 deletion
singularity/Singularity.1.8.0
with
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2 deletions
docker/Dockerfile
+
1
−
1
View file @
bffabd2b
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@@ -129,7 +129,7 @@ RUN cmake .. -DPYTHON_LIBRARIES=/usr/lib/x86_64-linux-gnu/libpython2.7.so \
# get the compound library
RUN
wget ftp://ftp.wwpdb.org/pub/pdb/data/monomers/components.cif.gz
RUN
stage/bin/chemdict_tool create components.cif.gz compounds.chemlib pdb
&&
stage/bin/chemdict_tool update modules/conop/data/charmm.cif compounds.chemlib charmm
RUN
stage/bin/chemdict_tool create components.cif.gz compounds.chemlib pdb
&&
stage/bin/chemdict_tool update
../
modules/conop/data/charmm.cif compounds.chemlib charmm
RUN
mkdir
-p
$OPENSTRUCTURE_SHARE
&&
chmod
a+rw
-R
$OPENSTRUCTURE_SHARE
&&
mv
compounds.chemlib
$OPENSTRUCTURE_SHARE
# Build and install OST
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singularity/Singularity.1.8.0
+
1
−
1
View file @
bffabd2b
...
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@@ -148,7 +148,7 @@ if [ ! -f openstructure-${OPENSTRUCTURE_VERSION}.tar.gz ]; then
# get the compound library
wget ftp://ftp.wwpdb.org/pub/pdb/data/monomers/components.cif.gz
stage/bin/chemdict_tool create components.cif.gz compounds.chemlib pdb
stage/bin/chemdict_tool update modules/conop/data/charmm.cif compounds.chemlib charmm
stage/bin/chemdict_tool update
../
modules/conop/data/charmm.cif compounds.chemlib charmm
mkdir -p $OPENSTRUCTURE_SHARE
chmod a+rw -R $OPENSTRUCTURE_SHARE
mv compounds.chemlib $OPENSTRUCTURE_SHARE
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