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Mateus-RB / MoleKing

MoleKing is a python module for chemists aiming to add common principles to python. This module adds new types of python variables, MoleKing_Molecule; MoleKing_Atom; MoleKing_SupraMolecule, and MoleKing_Output, alongside many features considered common knowledge among chemists.
MIT License
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InputProcess class #12

Open Mateus-RB opened 1 year ago

Mateus-RB commented 1 year ago

Originally, MoleKing was meant to create input files of the principal QM programs easily. We need to program such a class finally. This class needs to create a base and complex input for G16 and Psi4, englobing ONL, TD, Single-point, Optimization, Energy Profile, Scan, Lattice Energy, and Population Analysis.

Mateus-RB commented 1 year ago

@phfmatias kindly created the class prototype, now it is just a question of enhancement.