willgpaik/dssp_aci:latest
$ singularity pull shub://willgpaik/dssp_aci:latest
Singularity Recipe
BootStrap: shub
From: willgpaik/centos7_aci
%setup
%files
%environment
export PATH=$PATH:/opt/sw/dssp/bin
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/lib
export DSSP=/opt/sw/dssp/bin
source /usr/local/gromacs/bin/GMXRC
%runscript
%post
yum -y update
source /opt/rh/devtoolset-8/enable
export BOOST_ROOT=/usr/local
mkdir -p /opt/sw/dssp
cd /opt/sw
git clone https://github.com/mhekkel/libzeep.git
cd libzeep
sed -i -e '23s/-g/-g $(BOOST_LIB_DIR:%=-L%)/g' makefile
sed -i -e 's|# BUILD_SHARED_LIB = $(BUILD_SHARED_LIB)|BUILD_SHARED_LIB = 1|g' makefile
sed -i -e 's|# BOOST = $(HOME)/my-boost|BOOST = $(BOOST_ROOT)|g' makefile
sed -i -e 's|BOOST_LIB_DIR = $(BOOST:%=%/lib)|BOOST_LIB_DIR = $(BOOST_ROOT)/lib|g' makefile
sed -i -e 's|BOOST_INC_DIR = $(BOOST:%=%/include)|BOOST_INC_DIR = $(BOOST_ROOT)/include|g' makefile
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:$BOOST_ROOT/lib:/opt/sw/libzeep/lib:/lib:/lib64
export CPATH=$CPATH:$BOOST_ROOT/include:/opt/sw/libzeep/include/zeep
make lib -j 2
cd /opt/sw
# Install dssp
git clone https://github.com/cmbi/xssp.git
cd xssp
./autogen.sh
./configure --prefix=/opt/sw/dssp/ --with-boost=$BOOST_ROOT/ --with-boost-libdir=$BOOST_ROOT/lib \
CPPFLAGS="-I${BOOST_ROOT}/include -I${BUILD_DIR}/include -I/opt/sw/libzeep/include/zeep" \
LDFLAGS="-L${BOOST_ROOT}/lib -L${BUILD_DIR}/lib -L/opt/sw/libzeep/lib" \
CFLAGS=-lrt CXXFLAGS=-lrt
make -j $NP && make install
# Install GROMACS
cd /opt/sw
wget http://ftp.gromacs.org/pub/gromacs/gromacs-2019.3.tar.gz
tar xfz gromacs-2019.3.tar.gz
cd gromacs-2019.3
mkdir build
cd build
cmake3 .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON
make
make check
make install
source /usr/local/gromacs/bin/GMXRC
cd /opt/sw
rm -rf xssp
rm -rf gromacs-2019.3*
Collection
- Name: willgpaik/dssp_aci
- License: None
View on Datalad
Metrics
key | value |
---|---|
id | /containers/willgpaik-dssp_aci-latest |
collection name | willgpaik/dssp_aci |
branch | master |
tag | latest |
commit | aa834e67097ec97f0504cc5d4c6b4413a2254983 |
version (container hash) | 6ad3f315f43c4209265206aef284147c |
build date | 2020-05-19T15:39:54.731Z |
size (MB) | 2463.0 |
size (bytes) | 847425567 |
SIF | Download URL (please use pull with shub://) |
Datalad URL | View on Datalad |
Singularity Recipe | Singularity Recipe on Datalad |
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