Open Issues Need Help
View All on GitHub Implement new geometry related properties. 21 days ago
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.
Complexity:
5/5
enhancement good first issue
The Simple Python Computational Chemistry Interface (SPyCCI) provides a simple interface to run calculation and analysis using a wide range of computational chemistry softwares.
Python
#computational-chemistry#dft-calculations#dftbplus#orca-quantum-chemistry#packmol#vmd-scripting#xtb
Revision of the STRICT_MODE concept 24 days ago
enhancement help wanted
The Simple Python Computational Chemistry Interface (SPyCCI) provides a simple interface to run calculation and analysis using a wide range of computational chemistry softwares.
Python
#computational-chemistry#dft-calculations#dftbplus#orca-quantum-chemistry#packmol#vmd-scripting#xtb