From 2bf36acb67e88eeba078037060cb2e62d796221e Mon Sep 17 00:00:00 2001
From: Stefan Bienert <stefan.bienert@unibas.ch>
Date: Tue, 14 Mar 2017 16:41:58 +0100
Subject: [PATCH] Added OpenMM/ HHblits
---
.gitlab-ci.yml | 8 +++++++-
1 file changed, 7 insertions(+), 1 deletion(-)
diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml
index 53c5357af..62d035f40 100644
--- a/.gitlab-ci.yml
+++ b/.gitlab-ci.yml
@@ -100,13 +100,19 @@ test:centos7.3:
- module load PyQt/4.11.4-goolf-1.7.20-Python-2.7.11
- module load LibTIFF/.4.0.4-goolf-1.7.20
- module load Perl/5.22.2-goolf-1.7.20
+ - module load HH-suite/2.0.16-goolf-1.7.20-Boost-1.53.0-Python-2.7.11
+ - module load OpenMM/6.1-goolf-1.7.20-Python-2.7.11
- echo "... done running centos7.3 'before_script'."
script:
- echo "Testing on CentOS 7..."
- echo " Building OST..."
- mkdir build-ci
- cd build-ci
- - cmake .. -DCOMPILE_TMTOOLS=1
+ - cmake .. -DENABLE_MM=1
+ -DOPEN_MM_LIBRARY=$EBROOTOPENMM/lib/libOpenMM.so
+ -DOPEN_MM_PLUGIN_DIR=$EBROOTOPENMM/lib/plugins
+ -DOPEN_MM_INCLUDE_DIR=$EBROOTOPENMM/include
+ -DCOMPILE_TMTOOLS=1
-DENABLE_GFX=OFF
-DENABLE_GUI=OFF
-DUSE_NUMPY=1
--
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