Quantum ESPRESSO is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials.

scikit-matter is a toolbox of methods developed in the computational chemical and materials science community, following the scikit-learn API and coding guidelines to promote usability and interoperability with existing workflows.

libMBD implements the many-body dispersion (MBD) method in several programming languages and frameworks (Fortran, C, Python C bindings, Python/Numpy, Python/Tensorflow).

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.

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.

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

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.

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

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.

cpp-docopt helps you:

• define the interface for your command-line app, and

• automatically generate a parser for it.

cpp-docopt is based on conventions that have been used for decades in help messages and man pages for describing a program's interface.

Decl'NetCDF plugin allows interaction with the NetCDF software library and data format.

Decl'HDF5 plugin enables one to read and write data from HDF5 files in a declarative way. Decl'HDF5 does not support the full HDF5 feature set but offers a simple declarative interface to access a large subset of it for the PDI library.

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.

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.

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.

Header only, fully template based library which enables accessing private data members. Techniques used by this library to achieve its purpose are fully legal and allowed by the standard. The library is based on Explicit instantiation of class template instantion.

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.

CAMP collects a variety of macros and metaprogramming facilities for C++ projects. It's in the direction of projects like metal (a major influence) but with a focus on wide compiler compatibility across HPC-oriented systems.

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.

intervalset is a C++ library to manage sets of closed intervals of integers. This is a simple wrapper around Boost.Icl.