Python Sorted Container Types: Sorted List, Sorted Dict, and Sorted Set

Extended conductor-like polarizable continuum solvation model

Practical Cheminformatics Tutorials

Coz: Causal Profiling

An equation parser class for Modern Fortran

Official main repository for LFortran

Fortran Standard Library

The simple testing framework

Python package to interact with high-dimensional representations of the chemical elements

Library to allow calling fortran code from python

Geometrical Counter-Poise Correction

sTDA-xTB Hamiltonian for ground state

A personal experimental C++ Syntax 2 -> Syntax 1 compiler

Modular Python framework for AI agents and workflows with chain-of-thought reasoning, tools, and memory.

Semiempirical Extended Tight-Binding Program Package

Access latex source of any arxiv.org paper directly on overleaf

A new markup-based typesetting system that is powerful and easy to learn.

Hypothesis is a powerful, flexible, and easy to use library for property-based testing.

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

BDD, Python style.

Some out-of-the-box hooks for pre-commit

Geometry optimization code that includes the TRIC coordinate system

Python API for the extended tight binding program package

reimplementation of the DFT-D3 program

TOML parser implementation for data serialization and deserialization in Fortran

langcc: A Next-Generation Compiler Compiler

Ward is a modern test framework for Python with a focus on productivity and readability.

Fortran Package Manager (fpm)

Convert Machine Learning Code Between Frameworks