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This is a plugin which lets EC2 developers use libfabric as network provider while running NCCL applications.
A Wick theorem kernel written in C++ and interfaced with Python
A Reusable Library for Second-Order Trust Region Orbital Optimization
Julia implementation of various electron-correlation methods (main focus on coupled cluster methods).
The Concordant Mode Approach utilizes lower level of theory normal modes to compute higher level force constants at a fraction of the cost!
Provides compile-time contraction pattern analysis to determine optimal tensor operation to perform.
Efficient parallel quantum chemistry DMRG in MPO formalism
TBLIS is a library and framework for performing tensor operations, especially tensor contraction, using efficient native algorithms.
Standalone, open-source suite of quantum chemistry methods for strongly correlated electrons
Mathematica modules for electronic structure calculations
PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.
Collection of codes used to implement and test approaches based on the driven similarity renormalization group (DSRG).
ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit solution, crystal or protein environment.
🔎 📈 🐍 💰 Backtest trading strategies in Python.