/tools/scalar_codes
scalar_codes
sreeharshab/scalar_codes
10 stars0 forksPythonAdded February 8, 2026
summary
The 'scalar_codes' repository contains Python codes designed to automate standard VASP calculations, focusing on molecular simulations and geometry optimization. It includes functionalities for analyzing molecular properties and performing various computational tasks related to atomistic systems.
description
Codes for automating standard VASP and VASP-related calculations.
topics
vaspvasp-calculationsvasp-processingatomisticgrain-boundariesmaterialsmolecular-simulationsurfaces
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