virtest is a small header-only test framework for C++. It grew out of the Vc project.

This package provides a pytest plugin for generating NUnit3 test result XML output

This Pytest plugin automatically detects and loads environment variables from a .env file before running tests.

This package provides a Pytest plugin for manipulating test data directories and files.

This is a Pytest plugin to randomly order tests and control Python's random.seed.

This package provides a pytest plugin to test that mypy produces a given output. As mypy can be told to display the type of an expression this allows you to check mypys type interference.

CppUTest is a C/C++ based unit xUnit test framework. It is written in C++ but is used in C and C++ projects and frequently used in embedded systems but it works for any C/C++ project.

The pytest-freezegun plugin wraps tests and fixtures with freeze_time, which controls (i.e., freeze) the time seen by the test.

Python-subunit is a Python implementation of the subunit test streaming protocol.

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.

This package provides relaxed test discovery for pytest.

Behave is a tool for behavior-driven development in python. Behavior-driven development (or BDD) is an agile software development technique that encourages collaboration between developers, QA and non-technical or business participants in a software project. Behave uses tests written in a natural language style, backed up by Python code.

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.

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, ...

Scripttest is a Python helper library for testing interactive command-line applications. With it you can run a script in a subprocess and see the output as well as any file modifications.

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 package is a wrapper around simple-dftd3 and dftd4 for use with pyscf.

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

The InChI (IUPAC International Chemical Identifier) algorithm turns chemical structures into machine-readable strings of information. InChIs are unique to the compound they describe and can encode absolute stereochemistry making chemicals and chemistry machine-readable and discoverable. A simple analogy is that InChI is the bar-code for chemistry and chemical structures.

Open Babel is a chemical toolbox designed to speak the many languages of chemical data. It's a collaborative project allowing anyone to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas.

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

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

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

RingDecomposerLib is a library for the calculation of unique ring families, relevant cycles, the smallest set of smallest rings and other ring topology descriptions.