Installing IMLCV

Local install

Make sure you are in a suitable conda/ pip environment.

git clone git@github.com:DavidDevoogdt/IMLCV.git
cd IMLCV
pip install .

ThermoLIB is available upon request, see https://molmod.ugent.be/software

HPC install

IMLCV is build around the parsl framework. You will need to adapt the code in configs/config_general in order to work with a different HPC cluster. More info is available here.

You’ll need to create a conda environment, an example is given in install.sh. This environment should be accessible on the different worker nodes.

docs and tests

coming soon