Singularity Container
Singularity containter with ubuntu (LTS), miniconda3, rdkit and dftb.
The latest (default) builds with latest os, conda and python packages.
The stable uses ubuntu 18.04, conda3 4.5.2 and other freeze python
packages.
It also contains custom shell entry for sourcing conda.sh.
Building Manually
To build the image, run sudo singularity build <name.img> Singularity.
See Singularity
for more info.
Acknowledge
The recipes build from many open source projects, including