This package provides a next-generation test runner for Rust.

lit is a portable tool for executing LLVM and Clang style test suites, summarizing their results, and providing indication of failures.

Subunit is a streaming protocol for test results. Subunit comes with command line filters to process a subunit stream and language bindings for Python, C, C++ and shell. Bindings are easy to write for other languages.

Catch2 stands for C++ Automated Test Cases in Headers and is a multi-paradigm automated test framework for C++ and Objective-C.

clitest is a portable shell script that performs automatic testing of Unix command lines.

pytest-mypi is a static type checker plugin for Pytest that runs the mypy static type checker on your source files as part of a Pytest test execution.

Google Test features an XUnit test framework, automated test discovery, death tests, assertions, parameterized tests and XML test report generation.

Hypothesis is a library for testing your Python code against a much larger range of examples than you would ever want to write by hand. It’s based on the Haskell library, Quickcheck, and is designed to integrate seamlessly into your existing Python unit testing work flow.

Python asyncio code is usually written in the form of coroutines, which makes it slightly more difficult to test using normal testing tools. pytest-asyncio provides useful fixtures and markers to make testing async code easier.

Testscenarios provides clean dependency injection for Python unittest style tests.

Mutest aims to be a small unit testing library for C projects, with an API heavily modelled on high level Behavior-Driver Development frameworks like Jasmine or Mocha.

geomeTRIC is a Python library and program for geometry optimization of molecular structures, which works with different external quantum chemistry (and molecular mechanics) softwares.

Avogadro 2 is an advanced molecule editor and visualizer designed for use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. It offers flexible high quality rendering and a powerful plugin architecture.

This is a generic C++ library that can be used to rapidly align two small molecules in 3D space, with shape - and optionally color - Tanimoto scoring.

TRAJNG (Trajectory next generation) is a program library for handling molecular dynamics (MD) trajectories. It can store coordinates, and optionally velocities and the H-matrix. Coordinates and velocities are stored with user-specified precision.

This package contains a library and programs for canonicalization of SMILES and MOL files, molecular structure fingerprinting and rendering molecules.

PyMOL is a capable molecular viewer and renderer. It can be used to prepare publication-quality figures, to share interactive results with your colleagues, or to generate pre-rendered animations.

GEMMI is a C++ library for macromolecular crystallography. It can be used for working with

1. macromolecular models (content of PDB, PDBx/mmCIF and mmJSON files),

2. refinement restraints (CIF files),

3. reflection data (MTZ and mmCIF formats),

4. data on a 3D grid (electron density maps, masks, MRC/CCP4 format)

5. crystallographic symmetry.

libmsym is a C library dealing with point group symmetry in molecules.

Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

MoleQueue is a system-tray resident desktop application for abstracting, managing, and coordinating the execution of tasks both locally and on remote computational resources. Users can set up local and remote queues that describe where the task will be executed. Each queue can have programs, with templates to facilitate the execution of the program. Input files can be staged, and output files collected using a standard interface.

coordgenlibs contains algorithms to generate 2D coordinates of molecules including macrocycles and metal complexes. It has an emphasis on quality rather than speed.

YAeHMOP contains a program and library for performing extended Hückel calculations and analyzing the results.

libcint is a C library (also with a Fortran API) to evaluate one- and two-electron integrals for GTOs.