From 4f94f46d892e38a4cc3cc6beece91f815d72bfb4 Mon Sep 17 00:00:00 2001
From: Xavier Robin <xavier.robin@unibas.ch>
Date: Wed, 14 Feb 2024 15:03:45 +0100
Subject: [PATCH] CI: try to download and build a compound lib
---
.gitlab-ci.yml | 12 +++++++++---
1 file changed, 9 insertions(+), 3 deletions(-)
diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml
index 908d0fa56..56f287884 100644
--- a/.gitlab-ci.yml
+++ b/.gitlab-ci.yml
@@ -10,8 +10,6 @@ stages:
test:centos7.3:
stage: test
image: centos:7.3.1611
- variables:
- COMP_LIB: "/scicore/home/schwede/GROUP/OpenStructure/ChemLib/2.6/compounds.chemlib"
before_script:
- echo "Running centos7.3 'before_script'..."
- yum -y -q -e 0 install tcl
@@ -28,6 +26,7 @@ test:centos7.3:
- source /export/soft/lua_lmod/centos7/lmod/lmod/init/bash
- module use /scicore/soft/modules/all
- module load foss/2021a
+ - module load wget/1.21.1-GCCcore-10.3.0
- module load CMake/3.23.1-GCCcore-10.3.0
- module load Python/3.9.5-GCCcore-10.3.0
- module load Eigen/3.4.0-GCCcore-10.3.0
@@ -48,6 +47,7 @@ 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
@@ -76,9 +76,15 @@ test:centos7.3:
-DCMAKE_C_FLAGS='-L${EBROOTLIBPNG}/lib/ -L${EBROOTLIBTIFF}/lib/ -L${EBROOTZLIB}/lib/ -isystem ${EBROOTBOOST}/include -isystem ${EBROOTOPENMM}/include'
-DCMAKE_CXX_FLAGS='-L${EBROOTLIBPNG}/lib/ -L${EBROOTLIBTIFF}/lib/ -L${EBROOTZLIB}/lib/ -isystem ${EBROOTBOOST}/include -isystem ${EBROOTOPENMM}/include'
-DCMAKE_EXE_LINKER_FLAGS=" -pthread"
- -DCOMPOUND_LIB="$COMP_LIB"
- make -j 2
- echo " ... done building OST."
+ - echo " Building a compound library..."
+ - stage/bin/chemdict_tool create components.cif.gz compounds.chemlib pdb
+ stage/bin/chemdict_tool update ../modules/conop/data/charmm.cif compounds.chemlib charmm
+ - echo " ... done building the compound lib."
+ - echo " Building OST with the compound lib..."
+ - cmake .. -DCOMPOUND_LIB=compounds.chemlib
+ - echo " ... done building OST with the compound library..."
- echo " Running unit tests for OST..."
- make check
- echo " ... done running unit tests for OST..."
--
GitLab