From bffabd2bde4538c8a7c30c14ea814cf70d203b15 Mon Sep 17 00:00:00 2001
From: Gerardo Tauriello <gerardo.tauriello@unibas.ch>
Date: Tue, 23 Oct 2018 11:34:42 +0200
Subject: [PATCH] Fix charmm update of compounds.chemlib in recipes.
---
docker/Dockerfile | 2 +-
singularity/Singularity.1.8.0 | 2 +-
2 files changed, 2 insertions(+), 2 deletions(-)
diff --git a/docker/Dockerfile b/docker/Dockerfile
index 996b7fc8b..e7db46f9a 100644
--- a/docker/Dockerfile
+++ b/docker/Dockerfile
@@ -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 $OPENSTRUCTURE_SHARE
# Build and install OST
diff --git a/singularity/Singularity.1.8.0 b/singularity/Singularity.1.8.0
index fcc150b6e..cf3e3813f 100644
--- a/singularity/Singularity.1.8.0
+++ b/singularity/Singularity.1.8.0
@@ -148,7 +148,7 @@ if [ ! -f openstructure-${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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