bondzio/quchemreport

QuChemReport

QuChemReport is a Python module for molecular quantum chemistry calculations results.

The project was started in 2010 by Thomas CAUCHY, assistant professor in the MOLTECH-Anjou laboratory of the University of Angers (FRANCE). At first a computational chemist program maintained by Thomas CAUCHY and Yohann MORILLE, the project boomed with the involvment of Benoit DA MOTA. Benoit DA MOTA is a computer scientist assistant professor of the LERIA laboratory of the University of Angers.

Installation Dependencies QuChemReport works with:

Python (>= 3.5) NumPy SciPy

For the parsing process: Openbabel (>= 2.4.1) (apt install openbabel-dev and pip3 install openbabel) Cclib (>= 1.5) Scikit-learn

For the discretization process: cython3 python3-h5py Orbkit (git clone https://github.com/orbkit/orbkit.git, beware to export ORBKITPATH)

For the vizualization process: pylatex (pip3 install pylatex) PIL Mayavi (pip3 install : beware of pyface install ! problem with Qt4, Qt5 in profile : export QT_API=pyqt, export ETS_TOOLKIT=qt4)

User installation

git clone https://github.com/BenoitDamota/QuChemReport.git

Project History

Help and Support Documentation

Communication

Citation