The Simple Python Computational Chemistry Interface (SPyCCI) provides a simple interface for carrying out computational chemistry calculations with a number of computational chemistry programs. The library provides a wide variety of tools and workflows designed to help the scientist in running complex calculations from a compact and easy-to-use Python script.
SPyCCI is an open-source project (distributed under the GNU-GPL3 license) born from the fusion of two independent open-source projects:
- The GES-comp-echem library
- The CoCCA collection of python tools