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View All on GitHubThe Simple Python Computational Chemistry Interface (SPyCCI) provides a simple interface to run calculation and analysis using a wide range of computational chemistry softwares.
AI Summary: This issue proposes the implementation of a comprehensive suite of new geometry-related properties and operations. It includes calculating fundamental physical properties such as center of mass, inertia tensor, and principal inertia axes. Additionally, it covers advanced molecular manipulations like rotations, translations, alignment, and structure interpolations.
The Simple Python Computational Chemistry Interface (SPyCCI) provides a simple interface to run calculation and analysis using a wide range of computational chemistry softwares.
The Simple Python Computational Chemistry Interface (SPyCCI) provides a simple interface to run calculation and analysis using a wide range of computational chemistry softwares.