Stars
Links to Fortran compilers, preprocessors, static analyzers, transpilers, IDEs, build systems, etc.
Unofficial Microsoft Teams for Linux client
The release-only repository of the subsystem focused quantum chemistry code Serenity
Easy TOC creation for GitHub README.md
BLIS fork with kernels for Apple M1. (Perhaps) The first open-source BLAS with Apple Matrix Coprocessor support.
Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)
Cloud Hackathon for Arm-based HPC with AWS and Arm
AUTOMATON: A novel program for the search of global minimum structures of atomic clusters and molecules in the gas phase.
Python code for learning Molecular Dynamics simulations
CoreMS is a comprehensive mass spectrometry software framework
Routines for Radial Integration of Dirac, Schrödinger, and Poisson Equations
funsies is a lightweight workflow engine 🔧
The Ghent Quantum Chemistry Package for electronic structure calculations
Code for the paper: "Invertible CNN-Based Super Resolution with Downsampling Awareness" by Andrew Geiss and Joseph C. Hardin, Nov 2020
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
Mathematica package for algebraic calculations in elementary particle physics.
kMap.py is a python based program for simulation and data analysis in photoemission tomography.
Repository for the group class on Molecular Simulation
A deep learning package for many-body potential energy representation and molecular dynamics
SEMIEMP:Open source code for semiempirical qunatum chemistry calculations
GW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics in complex molecular systems
Quantum Package : a programming environment for wave function methods