Install Ensemble Suite (NMR software) into a Linux container.
Status: Right now all the software dependencies for the Ensemble software are installed into the container but not the Ensemble software itself. Instead the Ensemble sofware is installed into the user's home directory. A future goal would be to install everything into the container.
Writing down some notes about attempts to install Ensemble into a Singularity Linux container. The Ensemble software is avaible from: http://abragam.med.utoronto.ca/~JFKlab/
Singularity version 3.0.1 was used
user@laptop:~$ singularity --version
singularity version 3.0.1-145.gc9822fec
See also Singularity installation instructions
Clone the repo
user@laptop:~$ git clone https://github.com/eriksjolund/install-ensemble-into-a-linux-container.git
Build the container and have the result written to the file ensembleCentos6.sif (an arbitrarily chosen filename).
user@laptop:~$ sudo singularity build ensembleCentos6.sif install-ensemble-into-a-linux-container/ensemble.dif
Install Ensemble
user@laptop:~$ singularity shell ensembleCentos6.sif
Singularity ensembleCentos6:~/> cd ensemble
Singularity ensembleCentos6:~/ensemble> LC_ALL=C csh ensemble_inst.csh
Run Ensemble
user@laptop:~$ singularity shell ensembleCentos6.sif
Singularity ensembleCentos6:~/ensemble> source ~/.bashrc
user@laptop:~$ LC_ALL=C ensemble /home/user/ensemble/ENSEMBLE/example/example.par