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For questions about materials modeling scripts written in the Python programming language. Questions should focus on interfacing with existing packages and aspects related to modeling, not general debugging.

Python is a general purpose programming language developed by Guido van Rossum. While not designed with a heavy computational emphasis, its ease of use led it to become popular among computational scientists. For scientific applications, the language is very easy to use for prototyping due to the wide array of easy to use math and data processing modules (e.g. Numpy, Scipy, Pandas, Matplotlib, Tensorflow).

Some prominent material simulation packages developed in Python include Psi4, Pymatgen, Atomic Simulation Environment (ASE), and Pyscf.

Code Language (used for syntax highlighting): lang-py