toml-test is a language-agnostic test suite to verify the correctness of TOML parsers and writers. Tests are divided into two groups: invalid and valid. Decoders or encoders that reject invalid tests pass the tests, and decoders that accept valid tests and output precisely what is expected pass the tests. The output format is JSON.

pytest-perf makes it easy to compare works by creating two installs, the control and the experiment, and measuring the performance of some Python code against each. Under the hood, it uses the pip-run command to install from the upstream main branch (e.g. https://github.com/jaraco/pytest-perf) for the control and from . for the experiment. It then runs each of the experiments against each of the environments.

Pytest is a testing tool that provides auto-discovery of test modules and functions, detailed info on failing assert statements, modular fixtures, and many external plugins.

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 Pytest plugin enables creating Pytest parametrize decorators from external files.

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.

Trompeloeil is a thread-safe header-only mocking framework for C++11/14.

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

This plugin helps to use fixtures in pytest.mark.parametrize, inspied by pytest-lazy-fixture.

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, ...

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.

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

maeparser is a parser for Schrodinger Maestro files.

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.

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

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.

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

RDKit is a C++ and Python library for cheminformatics, which includes (among other things) the analysis and modification of molecules in 2D and 3D and descriptor generation for machine learning.

libmsym is a C library dealing with point group symmetry in molecules.

GEMMI is a C++ library for macromolecular crystallography. It can be used for working with

1. macromolecular models (content of PDB, PDBx/mmCIF and mmJSON files),

2. refinement restraints (CIF files),

3. reflection data (MTZ and mmCIF formats),

4. data on a 3D grid (electron density maps, masks, MRC/CCP4 format)

5. crystallographic symmetry.

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

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