Characterisation-Virtual-Laboratory/CharacterisationVL-Software:octopus_8.4_parallel
$ singularity pull shub://Characterisation-Virtual-Laboratory/CharacterisationVL-Software:octopus_8.4_parallel
Singularity Recipe
Bootstrap: docker
From: ubuntu:16.04
%post
apt-get -y update
apt-get -y install wget \
vim \
sudo \
cmake \
build-essential \
gfortran \
liblapack3 \
liblapack-dev \
libgsl-dev \
libfftw3-dev \
libfftw3-bin \
libopenmpi1.10 \
libopenmpi-dev
# Install libxc from source
wget --output-document=libxc.tar.gz http://www.tddft.org/programs/octopus/down.php?file=libxc/4.3.4/libxc-4.3.4.tar.gz
tar xvf libxc.tar.gz
cd libxc-4.3.4/
./configure --enable-mpi --enable-openmp
make
make install
# Install octopus from source
wget --output-document=octopus.tar.gz http://www.tddft.org/programs/octopus/down.php?file=8.4/octopus-8.4.tar.gz
tar xf octopus.tar.gz
cd octopus-8.4/
./configure --with-libxc-prefix=/opt/etsf/ --enable-mpi --enable-openmp
make
make install
# Install BLAS libraries from source
# wget http://www.netlib.org/blas/blas-3.8.0.tgz
# tar xvf blas.tgz
# cd BLAS-3.8.0/
# make
%environment
export LC_ALL=C
export PATH=/usr/games:$PATH
%runscript
fortune | cowsay | lolcat
Collection
- Name: Characterisation-Virtual-Laboratory/CharacterisationVL-Software
- License: GNU General Public License v3.0
View on Datalad
Metrics
key | value |
---|---|
id | /containers/Characterisation-Virtual-Laboratory-CharacterisationVL-Software-octopus_8.4_parallel |
collection name | Characterisation-Virtual-Laboratory/CharacterisationVL-Software |
branch | master |
tag | octopus_8.4_parallel |
commit | 0dc75873d3c835e21134dd362f1e0d13f0e94d1d |
version (container hash) | 44ca3ef62088dee4f43d4e34dd9462ce |
build date | 2019-12-12T06:54:02.870Z |
size (MB) | 2648 |
size (bytes) | 569024543 |
SIF | Download URL (please use pull with shub://) |
Datalad URL | View on Datalad |
Singularity Recipe | Singularity Recipe on Datalad |
Feedback
Was this page helpful?
Glad to hear it! Please tell us how we can improve.
Sorry to hear that. Please tell us how we can improve.