Noncollinear Electronic Structure Theory

A Python package for computing vibrationally resolved optical spectra of point defects, using atomic positions and phonons obtained from density functional theory (DFT) calculations

TBLIS is a library and framework for performing tensor operations, especially tensor contraction, using efficient native algorithms.

Regularized variants of MP2 for use in PySCF

State Interaction Spin-Orbit (SISO) Method for CASSCF and FCI

Python bindings for TBLIS

CellANOVA: Cell State Space Analysis of Variance for signal recovery in single cell batch integration

The AI Scientist: Towards Fully Automated Open-Ended Scientific Discovery 🧑‍🔬

PySCF extension for optical/magnetic properties of lanthanide-based materials (under development)