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Libint: high-performance library for computing Gaussian integrals in quantum mechanics
The release-only repository of the subsystem focused quantum chemistry code Serenity
Routine that computes the numerical Laplace weights and exponents of orbital energy denominators using the minimax approximation
Run compilers interactively from your web browser and interact with the assembly
A next generation Python CMake adaptor and Python API for plugins
Parsers and algorithms for computational chemistry logfiles
An example combining scikit-build and pybind11
Seamless operability between C++11 and Python
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, etc) in the Gaussian basis set discretization of Kohn-Sham d…
🎡 Build Python wheels for all the platforms with minimal configuration.
Semiempirical Extended Tight-Binding Program Package
Standardise code formating for cmake projects with git and clang-format
Example pybind11 module built with a Python-based build system
Molara is a Python package for the visualization of chemical structures such as molecules or crystals. It provides a graphical user interface for importing structures from output files of popular …
Geometry optimization code that includes the TRIC coordinate system
A tool for use with clang to analyze #includes in C and C++ source files
Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.