From 7d06d517d9679c80f0918de58bcbae99b25766db Mon Sep 17 00:00:00 2001
From: Xavier Robin <xavier.robin@unibas.ch>
Date: Wed, 14 Feb 2024 15:27:45 +0100
Subject: [PATCH] CI: download compounds after first build
---
.gitlab-ci.yml | 4 +++-
1 file changed, 3 insertions(+), 1 deletion(-)
diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml
index 045202d8a..c24946cd1 100644
--- a/.gitlab-ci.yml
+++ b/.gitlab-ci.yml
@@ -47,7 +47,6 @@ test:centos7.3:
- echo " Building OST..."
- mkdir build-ci
- cd build-ci
- - wget ftp://ftp.wwpdb.org/pub/pdb/data/monomers/components.cif.gz
- cmake .. -DENABLE_MM=1
-DOPEN_MM_LIBRARY=$EBROOTOPENMM/lib/libOpenMM.so
-DOPEN_MM_PLUGIN_DIR=$EBROOTOPENMM/lib/plugins
@@ -78,6 +77,9 @@ test:centos7.3:
-DCMAKE_EXE_LINKER_FLAGS=" -pthread"
- make -j 2 chemdict_tool
- echo " ... done building OST."
+ - echo " Downloading chemical compounds..."
+ - wget ftp://ftp.wwpdb.org/pub/pdb/data/monomers/components.cif.gz
+ - echo " ... done downloading compounds"
- echo " Building a compound library..."
- stage/bin/chemdict_tool create components.cif.gz compounds.chemlib pdb -i
- stage/bin/chemdict_tool update ../modules/conop/data/charmm.cif compounds.chemlib charmm
--
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