This package provides a Pytest plugin which enables running each test in a subprocess and will report if a test crashed the process. It can be useful to isolate tests against undesirable global environment side-effects (such as setting environment variables).

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

CUnit is a lightweight system for writing, administering, and running unit tests in C. It provides C programmers with basic testing functionality with a flexible variety of user interfaces.

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.

Rapidcheck is a property based testing framework for C++. It works by generating random data to try and find a case breaks your given pre-condition.

µnit is a small testing framework for C with nested test suites, parameterized tests, timing of the wall clock and CPU time, reproducible random number generation, and more.

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

Cukinia is designed to help GNU/Linux-based embedded firmware developers run simple system-level validation tests on their firmware. Cukinia integrates well with embedded firmware generation frameworks such as Buildroot and Yocto, and can be run manually or by your favourite continuous integration framework. Among Cukinia features are:

• simple to use

• no dependencies other than BusyBox or GNU Coreutils

• easy integration with CI/CD pipelines.

This software is a set of testing tools for GNU Guile projects with SRFI 64-based test suites. It comes with a command-line interface to run test collections, and a library that includes a test runner and helpers for writing tests.

Enable installed pytest plugins

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

PySCF (Python-based Simulations of Chemistry Framework) is a Python library for quantum chemistry calculations and method development. Most of the functionality is implemented in Python, while computationally critical parts are implemented in C.

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

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

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

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.

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

FreeSASA is a command line tool and C-library for calculating SASAs. By default Lee & Richards' algorithm is used, but Shrake & Rupley's is also available. Both can be parameterized to arbitrary precision, and for high resolution versions of the algorithms, the calculations give identical results.

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.

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.

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.

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.

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