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jax accelerated calculations for Strictly-Correlated Electrons
A repository for quantum chemistry basis sets
VeloxChem is a Python-based open source quantum chemistry software developed for computing molecular properties and a variety of spectroscopies from response theory.
eChem: Jupyter book on theoretical chemistry
Animated flashcards for Jupyter notebooks and JupyterBook
Introduction to Scientific Software Development
A simple algorithm that finds a simultaneous block diagonalization of multiple matrices through the eigendecomposition of a single matrix.
Finding the finest simultaneous block diagonalization of multiple matrices by sequentially exploring invariant subspaces under matrix multiplications. Applications include the efficient analysis of…
Quadratic Optimization for Simultaneous Matrix Diagonalization (QDIAG)
WebAssembly powered code blocks and exercises for both the R and Python languages in Quarto documents
optimagic is a Python package for numerical optimization. It is a unified interface to optimizers from SciPy, NlOpt and other packages. optimagic's minimize function works just like SciPy's, so you…
Metric learning algorithms in Python
Guidelines for various activities and initiative with QC-Devs
Operate and manipulate physical quantities in Python
Open-source foundation of the user-sponsored PyMOL molecular visualization system.
Recognising hand-drawn molecules with neural networks
Image to LaTeX (Seq2seq + Attention with Beam Search) - Tensorflow
general purpose boundary point method for the optimization of the 2DM. No symmetries implemented
HORTON 3 is conceived a set of workflows that bring together independent modules (e.g., IOData, Grid, and GBasis), providing a flexible architecture with a rich set of utilities and customizable fe…
HORTON: Helpful Open-source Research TOol for N-fermion systems
A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.
Evaluates the permanent of a (possibly rectangular) matrix