Python toolkit for managing data from quantum-chemical calculations.
We make use of SQLAlchemy (version >= 2.0) to handle the abstraction over the native SQL access statements (via an
object-relational-mapping (ORM)). Therefore, you'll have to install this package on your system before being able to use data-manager:
pip3 install SQLAlchemy(see https://docs.sqlalchemy.org/en/20/intro.html#installation for alternative installation methods).
After having cloned this repository, you'll have to make sure that the packages directory is within your PYTHONPATH. To ensure that, add the
following to your ~/.bashrc:
export PYTHONPATH="$PYTHONPATH:/path/to/this/repo/packages"