Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)

Periodic table, physical constants, and molecule parsing for quantum chemistry.

⚡️Optimizing einsum functions in NumPy, Tensorflow, Dask, and more with contraction order optimization.

Sloc, Cloc and Code: scc is a very fast accurate code counter with complexity calculations and COCOMO estimates written in pure Go

Show node occupancy and job information for the SLURM job system.

Configuration State Function (CSF) generation for electrons

Stand-alone thermochemistry in python for ORCA and Gaussian.

Unified API for working with multiple dataclass-like libraries

This is a simple script to plot energy profile diagrams using Python and matplotlib.

Abstract your array operations.

Provides compile-time contraction pattern analysis to determine optimal tensor operation to perform.

This is the repository corresponding to the TS-tools project.

A plugin to use Nvidia GPU in PySCF package

MPS backend for Openfermion-FQE

pyblock3: an efficient python block-sparse tensor library

general GTO integrals for quantum chemistry

automated reaction profile generation

The Fermionic Quantum Emulator (FQE) is a fermionic simulation research tool specializing in quantum circuits emulating fermion dynamics.

pyiron - an integrated development environment (IDE) for computational materials science.

A little Python script to collect LaTeX sources for upload to the arXiv.

An extremely fast Python linter and code formatter, written in Rust.

Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.

ICHEC Quantum PFAS Chemicals Remediation (QPFAS) toolkit

Interaction Fingerprints for protein-ligand complexes and more

Density-functional toolkit

🧪📈 🐍. The purpose of the panel-chemistry project is to make it really easy for you to do DATA ANALYSIS and build powerful DATA AND VIZ APPLICATIONS within the domain of Chemistry using using Python…

Python 3.8+ toolbox for submitting jobs to Slurm