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For a healthier code base, eat your vegetables
Albkat / fpm
Forked from fortran-lang/fpmFortran Package Manager (fpm)
Database for main group thermochemistry, kinetics and noncovalent interactions (GMTKN55)
Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration
Efficient And Fully Differentiable Extended Tight-Binding
Matplotlib styles for scientific plotting
Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
Dynamic Radii Adjustment for COntinuum Solvation
Set up Fortran compiler toolchains on GitHub Actions runners
Semiempirical Extended Tight-Binding Program Package
Geometries of the solvMPCONF196 benchmark set https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.27248
Simple script (implemented in Python and Bash) using the PUG REST API to automatically get compounds and compound information from the PubChem database, based on readily available input data.
Extended conductor-like polarizable continuum solvation model