This package is designed to help the scientist, engineer, statistician, etc., to construct appropriate experimental designs.

This package is designed to help the scientist, engineer, statistician, etc., to construct appropriate experimental designs.

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.

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.

This package provides Python bindings for the spglib library, used for crystal symmetry search.

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

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.

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.

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.

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

Wannier90 is a code for generating maximally-localized Wannier functions and using them to compute advanced electronic properties of materials with high efficiency and accuracy. Many electronic structure codes have an interface to Wannier90, and there are several post-processing codes that use the output of Wannier90 for further analysis and calculation.

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.

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.

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.

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.

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.

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.

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.