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.

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

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.

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.

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.

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.

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

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.

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.

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.

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.

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.

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.

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.

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

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.

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.

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.

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.