edraizen/Singularity:latest

$ singularity pull shub://edraizen/Singularity:latest

Singularity Recipe

BootStrap: docker
From: nvidia/cuda:8.0-cudnn6-runtime-ubuntu16.04

################################################################################
%labels
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MAINTAINER Wolfgang Resch
VERSION v3

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%environment
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export PATH=/usr/local/sbin:/usr/sbin:/sbin:/bin:/usr/bin:/usr/local/bin:/usr/local/cuda/bin:
export PYTHONPATH=/usr/share/pdb2pqr:

################################################################################
%post
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###
### install keras + tensorflow + other useful packages
###
apt-get update
apt-get install -y wget libhdf5-dev graphviz locales python python-pip git xvfb python-vtk pdb2pqr python-pandas
locale-gen en_US.UTF-8
apt-get clean

wget ftp://ftp.cmbi.ru.nl/pub/software/dssp/dssp-2.0.4-linux-i386 -O /usr/local/bin/dssp
chmod a+x /usr/local/bin/dssp

wget ftp://ftp.icgeb.trieste.it/pub/CX/CX.c.gz -O /usr/local/bin/CX.c.gz
gunzip /usr/local/bin/CX.c.gz
gcc -o /usr/local/bin/cx /usr/local/bin/CX.c -lm
rm /usr/local/bin/CX.c

pip install --upgrade pip
pip install tensorflow-gpu==1.4.0
pip install keras==2.0.8
pip install setuptools wheel Pillow scikit-learn matplotlib ipython==5.5.0
pip install h5py
pip install mayavi
pip install --upgrade notebook
pip install cython
pip install Biopython

wget http://freesasa.github.io/freesasa-2.0.2.tar.gz
tar -xzf freesasa-2.0.2.tar.gz
cd freesasa-2.0.2
./configure CFLAGS=-fPIC --enable-python-bindings --disable-json --disable-xml
make && make install

###
### destination for NIH HPC bind mounts
###
mkdir /gpfs /spin1 /gs2 /gs3 /gs4 /gs5 /gs6 /gs7 /gs8 /data /scratch /fdb /lscratch /pdb

Collection

• Name: edraizen/Singularity
• License: None

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