Fixtures provides a way to create reusable state, useful when writing Python tests.

PICT is a pairwise testing tool that generates test cases and test configurations. With PICT, you can generate tests that are more effective than manually generated tests and in a fraction of the time required by hands-on test case design. PICT runs as a command line tool. It takes a model file detailing the parameters of the interface as an input and generates a compact set of parameter value choices that represent the test cases you should use to get comprehensive combinatorial coverage of your parameters.

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.

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.

umockdev mocks hardware devices for creating integration tests for hardware related libraries and programs. It also provides tools to record the properties and behaviour of particular devices, and to run a program or test suite under a test bed with the previously recorded devices loaded.

Testrepository provides a database of test results which can be used as part of a developer's workflow to check things such as what tests have failed since the last commit or what tests are currently failing.

Testscenarios provides clean dependency injection for Python unittest style tests.

This package is a simple helper library for writing interactive tests.

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.

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.

Pytest-xprocess is an experimental py.test plugin for managing processes across test runs.

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

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.

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

maeparser is a parser for Schrodinger Maestro files.

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

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

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.

XCFun is a library of exchange-correlation functionals with arbitrary-order derivatives for density functional theory.

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.

qcint is an optimized version of libcint, a C library (also with a Fortran API) to evaluate one- and two-electron integrals for Gaussian type functions.

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.

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.

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.