KLEE is a symbolic virtual machine built on top of the LLVM compiler infrastructure.

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.

Pytest-localserver is a plugin for the pytest testing framework which enables you to test server connections locally.

CoverageTestRunner is a python module for running unit tests and failing them if the unit test module does not exercise all statements in the module it tests.

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.

This package provides a simple and limited unit-test framework for C++.

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.

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.

checkmake is an experimental tool for linting and checking Makefiles. It allows for a set of configurable rules being run against a Makefile or a set of *.mk files.

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

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

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

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.

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

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.

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.

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

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

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.

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.

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.

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

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