Check is a unit testing framework for C. It features a simple interface for defining unit tests, putting little in the way of the developer. Tests are run in a separate address space, so Check can catch both assertion failures and code errors that cause segmentation faults or other signals. The output from unit tests can be used within source code editors and IDEs.

pytest-sugar is a plugin for py.test that changes the default look and feel of py.test, using a progress bar and showing failures and errors instantly.

Greatest is a single-header test system for C, including macros for defining tests, grouping them into suites, and providing a test runner. It is quite unopinionated with most of its features being optional.

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

Testresources is an extension to Python's unittest to allow declarative use of resources by test cases.

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

This package provides a py.test plugin that aborts hanging tests after a timeout has been exceeded.

actionlint is a static checker for GitHub Actions workflow files. Features include:

• Syntax check for workflow files to check unexpected or missing keys following workflow syntax

• Strong type check for ${{ }} expressions to catch several semantic errors like access to not existing property, type mismatches, ...

• Actions usage check to check that inputs at with: and outputs in steps.{id}.outputs are correct

• Reusable workflow check to check inputs/outputs/secrets of reusable workflows and workflow calls

• shellcheck and pyflakes integrations for scripts at run:

• Security checks; script injection by untrusted inputs, hard-coded credentials

• Other several useful checks; glob syntax validation, dependencies check for needs:, runner label validation, cron syntax validation, ...

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

Pytest-cov produces coverage reports. It supports centralised testing and distributed testing in both load and each modes. It also supports coverage of subprocesses.

This package provides a py.test plugin supplying fixtures and markers to simplify testing of asynchronous tornado applications.

The googlebenchmark C++ library support the benchmarking of functions, similar to unit tests.

snitch aims to be a simple, cheap, non-invasive, and user-friendly testing framework. The design philosophy is to keep the testing API lean, including only what is strictly necessary to present clear messages when a test fails.

Coverage measures code coverage, typically during test execution. It uses the code analysis tools and tracing hooks provided in the Python standard library to determine which lines are executable, and which have been executed.

MiniMock is a simple library for building mock objects with doctest.

PyHamcrest is a framework for writing matcher objects, allowing you to declaratively define "match" rules.

doctest is a single-header testing framework for C++11 and later. It has been designed to be fast, light and unintrusive.

GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles. It is primarily designed for biochemical molecules like proteins, lipids and nucleic acids that have a lot of complicated bonded interactions, but since GROMACS is extremely fast at calculating the nonbonded interactions (that usually dominate simulations) many groups are also using it for research on non-biological systems, e.g. polymers. GROMACS supports all the usual algorithms you expect from a modern molecular dynamics implementation.

This package is a library for the MMTF, a binary encoding of biological structures.

This extension to python-pyscf provides calculations of different electromagnetic properties for molecules and crystals.

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.

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

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

Spglib is a library for finding and handling crystal symmetries written in C. Spglib can be used to:

1. Find symmetry operations

2. Identify space-group type

3. Wyckoff position assignment

4. Refine crystal structure

5. Find a primitive cell

6. Search irreducible k-points