Installation

Note

Nomodeco.py is now on pypi and can be installed using pip

In your conda or virtual enviroment make sure to use python 3.12.5 or higher. Then Nomodeco can be installed using:

pip install nomodeco

All the packages are automatically installed in your virtual enviroment now nomodeco can be run using the alias nomodeco:

nomodeco --molpro h2o.out --log --heatmap contr

Github Installation

Nomodeco can be manually installed from the github repository:

git clone https://github.com/KemalOenen/decomposing-vibrations.git
cd decomposing-vibrations
pip install .

Conda installation

For the usage of the pymolpro integration one needs to generate a conda enviroment using the eviroment.yml file of the nomodeco package.

Again this can be done via cloning of the github repository:

git clone https://github.com/KemalOenen/decomposing-vibrations.git
cd decomposing-vibrations
conda env create -f enviroment.yml
poetry install

Now the package pymolpro should be loaded into the conda enviroment this can be checked via:

conda list

Now also the conda-enviroment knows the alias and a Nomodeco calculation can be run, for example:

nomodeco --gv h2o.log --heatmap contr