PySurf: A Framework for Database Accelerated Quantum Chemistry

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Requirements

• pycolt >=0.2
• qctools

Both can be installed by:

pip install pycolt qctools

Additionally:

• netcdf4
• numpy
• matplotlib

• Free software: Apache License 2.0

General Aim:

• Fast prototyping
• Easily extensible
• Light-weight
• Developer/user friendly

Credits

This work was supported by the Innovational Research Incentives Scheme Vidi 2017 with project number 016.Vidi.189.044, (partly) funded by the Dutch Research Council (NWO).

This package was created with Cookiecutter and the audreyr/cookiecutter-pypackage project template.