orbitalfor

Orbitalfor is a Python library designed for the analysis and manipulation of orbital data, particularly in the context of quantum chemistry and computational materials science. It provides tools for visualizing molecular orbitals, computing properties such as electron density, and performing post-processing of quantum mechanical simulations. The library is built on top of established scientific computing frameworks like NumPy and SciPy, ensuring compatibility with broader computational workflows.

Developed with researchers and practitioners in mind, Orbitalfor simplifies complex orbital calculations by offering intuitive functions for tasks such as orbital decomposition, symmetry analysis, and visualization. It supports common file formats used in quantum chemistry, including those generated by popular computational chemistry software like Gaussian, Quantum ESPRESSO, and VASP. The library also integrates with visualization tools like Matplotlib and ParaView, enabling users to generate interactive plots and 3D renderings of molecular orbitals.

Orbitalfor is open-source and released under the MIT License, making it freely available for academic and commercial use. Its modular design allows users to extend functionality through plugins or custom scripts. While primarily focused on orbital analysis, the library can also be adapted for related fields such as solid-state physics and computational catalysis. Documentation and community support are provided through GitHub repositories and forums, where users can contribute to development or seek assistance.

The library is particularly useful for researchers looking to streamline post-processing steps in quantum chemistry workflows, reducing the time required to interpret simulation results. Its efficiency and flexibility make it a valuable addition to computational chemistry toolkits, though it may require basic programming knowledge for full utilization.