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.

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.

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.

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

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.

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.

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.

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

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.

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.

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.

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.

This package aims to provide a production-quality implementation of the ISO-C++ proposal P0009, which will add support for non-owning multi-dimensional array references to the C++ standard 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.

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

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.

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.

SciTokens provide a token format for distributed authorization. The tokens are self-describing, can be verified in a distributed fashion (no need to contact the issuer to determine if the token is valid). This is convenient for a federated environment where several otherwise-independent storage endpoints want to delegate trust for an issuer for managing a storage allocation.

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.