BEEP is a binding energy evaluation platform and database for molecules on interstellar ice-grain mantels.
For data query for the BEEP database you only need to install the QCPortal python module and follow the tutorial
conda install -c conda-forge qcportal=0.15 pydantic=1.9* python=3.10
If you would like to create your own database using the BEEP protocol or if you would like to contribute to the BEEP database you will need to install the QCFractal module. It is best intall QCFractal into a fresh environment.
conda create -n beep -c psi4 -c main qcfractal=0.15 psi4=1.6* pydantic=1.9* intel-openmp geometric
Once you installed QCFractal or QCPortal, to install the BEEP libraries run:
python -m pip install .
For examples of data query and data generation head to the tutorials folder in this repository.
Copyright (c) 2022, Stefan Vogt-Geisse, Giulia M. Bovolenta
Project based on the Computational Molecular Science Python Cookiecutter version 1.6.