mikemhenry/cme-lab-images:hoomd

$ singularity pull shub://mikemhenry/cme-lab-images:hoomd

Singularity Recipe

Bootstrap: shub
From: shub://singularity-hub.org/mikemhenry/cme-lab-images:cuda80
#Bootstrap: localimage
#From: cuda80.simg 
%help
Base HOOMD image used in CME-Lab workflows.

http://coen.boisestate.edu/cmelab/

%setup

%files

%labels
  Maintainer Mike Henry
  Maintaine_rEmail mikehenry@boisestate.edu
  Version v0.01

%environment
  export SOFTWARE_ROOT=/opt/hoomd
  export PYTHONPATH=$PYTHONPATH:${SOFTWARE_ROOT}/lib/python

%post

#### hoomd
  export HOOMD_TAG=v2.3.2
  # Need to figure out how to export envars from other layers
  CONDA_DIR="/opt/conda"
  PATH="$CONDA_DIR/bin:$PATH"
  # Hoomd system deps
  apt-get update && apt-get install -y --no-install-recommends git cmake
 
  
  # Hoomd python deps
  pip install numpy~=1.14

  # Hoomd
  export SOFTWARE_ROOT=/opt/hoomd
  git clone --recursive https://bitbucket.org/glotzer/hoomd-blue
  cd hoomd-blue
  git checkout  $HOOMD_TAG
  mkdir build
  cd build
  export CXX="$(command -v g++)"
  export CC="$(command -v gcc)"
  cmake ../ -DCMAKE_INSTALL_PREFIX=${SOFTWARE_ROOT}/lib/python \
            -DENABLE_CUDA=ON \
            -DDISABLE_SQLITE=ON \
            -DSINGLE_PRECISION=ON
  make -j3
  make install

%runscript



%test

Collection

• Name: mikemhenry/cme-lab-images
• License: None

Metrics

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.