PLUMED is a library that provides a wide range of different methods, which include: enhanced-sampling algorithms, free-energy methods, tools to analyze the vast amounts of data produced by molecular dynamics (MD) simulations. These techniques can be used in combination with a large toolbox of collective variables that describe complex processes in physics, chemistry, material science, and biology.

DeePMD-kit is a package written in Python/C++, designed to minimize the effort required to build deep learning-based model of interatomic potential energy and force field and to perform molecular dynamics (MD). This brings new hopes to addressing the accuracy-versus-efficiency dilemma in molecular simulations. Applications of DeePMD-kit span from finite molecules to extended systems and from metallic systems to chemically bonded systems.

libxc, a library of exchange-correlation functionals for density-functional theory, aims to provide a portable, well tested and reliable set of exchange and correlation functionals that can be used by a variety of programs.

This package provides a module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures.

CP2K is a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. CP2K provides a general framework for different modeling methods such as DFT using the mixed Gaussian and plane waves approaches GPW and GAPW. Supported theory levels include DFT, MP2, RPA, GW, tight-binding (xTB, DFTB), semi-empirical methods (AM1, PM3, PM6, RM1, MNDO, ...), and classical force fields (AMBER, CHARMM, ...). CP2K can do simulations of molecular dynamics, metadynamics, Monte Carlo, Ehrenfest dynamics, vibrational analysis, core level spectroscopy, energy minimization, and transition state optimization using NEB or dimer method.

CP2K is a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. CP2K provides a general framework for different modeling methods such as DFT using the mixed Gaussian and plane waves approaches GPW and GAPW. Supported theory levels include DFT, MP2, RPA, GW, tight-binding (xTB, DFTB), semi-empirical methods (AM1, PM3, PM6, RM1, MNDO, ...), and classical force fields (AMBER, CHARMM, ...). CP2K can do simulations of molecular dynamics, metadynamics, Monte Carlo, Ehrenfest dynamics, vibrational analysis, core level spectroscopy, energy minimization, and transition state optimization using NEB or dimer method.

DeePMD-kit is a package written in Python/C++, designed to minimize the effort required to build deep learning-based model of interatomic potential energy and force field and to perform molecular dynamics (MD). This brings new hopes to addressing the accuracy-versus-efficiency dilemma in molecular simulations. Applications of DeePMD-kit span from finite molecules to extended systems and from metallic systems to chemically bonded systems.

A python package for accessing various properties of elements, ions and isotopes in the periodic table of elements.

MolTUI is a terminal molecular and crystallographic viewer designed for quick inspection of geometries, trajectories, orbitals and normal modes directly in the terminal using Unicode characters. Ideal for remote SSH sessions and lightweight analyses.

BLT is a streamlined CMake-based foundation for Building, Linking and Testing large-scale high performance computing (HPC) application.

zfp is a compressed number format for multi-dimensional arrays. zfp provides compressed-array classes (e.g., for in-memory storage) and high-speed, parallel data compression (e.g., for offline storage). zfp supports both lossy and lossless compression and fine-grained user control over accuracy and storage size.

This package provides bsc and libbsc, a program and a library for lossless, block-sorting data compression. bsc is a high performance file compressor based on lossless, block-sorting data compression algorithms. libbsc is a library based on bsc, it uses the same algorithms as bsc and enables you to compress memory blocks.

PDI supports loose coupling of simulation codes with data handling the simulation code is annotated in a library-agnostic way, libraries are used from the specification tree.

PDI supports loose coupling of simulation codes with data handling the simulation code is annotated in a library-agnostic way, libraries are used from the specification tree.

Inja is a template engine for modern C++, loosely inspired by jinja for Python. It has an easy and yet powerful template syntax with all variables, loops, conditions, includes, callbacks, and comments you need, nested and combined as you like.

PDI supports loose coupling of simulation codes with data handling the simulation code is annotated in a library-agnostic way, libraries are used from the specification tree.

DDC, is a C++-17 library that aims to offer to the C++/MPI world an equivalent to the xarray.DataArray/dask.Array python environment. Where these two libraries are based on numpy, DDC relies on Kokkos and mdspan to offer CPU/GPU performance-portable multi-dimensional arrays and iterators.

PDI supports loose coupling of simulation codes with data handling the simulation code is annotated in a library-agnostic way, libraries are used from the specification tree.

Simple, fast, accurate single-header microbenchmarking functionality for C++11/14/17/20.

PDI supports loose coupling of simulation codes with data handling the simulation code is annotated in a library-agnostic way, libraries are used from the specification tree.

RAJA offers portable, parallel loop execution by providing building blocks that extend the generally-accepted parallel for idiom. RAJA relies on standard C++14 features.

howardhinnant-date extends <chrono> to calendars and timezones, focusing on a seamless integration with the existing <chrono> library, type safety, performance and ease of use.

CHAI is a C++ libary providing an array object that can be used transparently in multiple memory spaces. Data is automatically migrated based on copy-construction, allowing for correct data access regardless of location. CHAI can be used standalone, but is best when paired with the RAJA library, which has built-in CHAI integration that takes care of everything.

This package provides an easy to use, powerful and expressive command line argument handling library for C++11/14/17 contained in a single header file.