smerz1989/np-mc:latest
$ singularity pull shub://smerz1989/np-mc:latest
Singularity Recipe
Bootstrap: docker
From: ubuntu:18.04
%post
apt-get -y update
apt-get -y install git\
cmake\
build-essential\
python3-dev\
libpython3-dev\
python3\
python3-pip
git clone -b stable_12Dec2018 https://github.com/lammps/lammps.git
git clone https://github.com/smerz1989/np-mc.git
cd lammps
mkdir build
cd build
cmake -D PKG_PYTHON=on -D PKG_USER-MISC=on -D PKG_MC=on -D PKG_MOLECULE=on -D PKG_RIGID=on -D BUILD_LIB=on -D BUILD_SHARED_LIBS=on -D CMAKE_INSTALL_PREFIX=/usr/local ../cmake
make
make install
cd ../../np-mc/
pip3 install .
%environment
export PATH=/usr/local/bin:$PATH
export LD_LIBRARY_PATH=/usr/local/lib:$LD_LIBRARY_PATH
export PYTHONPATH=/usr/local/lib/python3/dist-packages/:$PYTHONPATH
%runscript
lmp "$@"
Collection
- Name: smerz1989/np-mc
- License: None
View on Datalad
Metrics
key | value |
---|---|
id | /containers/smerz1989-np-mc-latest |
collection name | smerz1989/np-mc |
branch | update_swap |
tag | latest |
commit | 81b5e8862f34346b240e6792a9776331ba955684 |
version (container hash) | b3b37d0368c9629caee6bb5c662d71f7 |
build date | 2020-07-06T20:23:07.775Z |
size (MB) | 1841.0 |
size (bytes) | 1022963743 |
SIF | Download URL (please use pull with shub://) |
Datalad URL | View on Datalad |
Singularity Recipe | Singularity Recipe on Datalad |
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