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This repository contains all of the source codes related to the E-CAM Particle Insertion modules

This repository contains all of the source codes related to the E-CAM Particle Insertion modules

Library to perform I/O operations on pseudopotential data files. Please note that this is a mirror of https://gitlab.com/ElectronicStructureLibrary/libpspio.

Electronic Structure Common Data Format Library. Please note that this is a mirror of https://gitlab.com/ElectronicStructureLibrary/escdf/libescdf.

Tutorial notebooks on writing Python bindings for C, C++, and Fortran. This material is for the E-CAM ESDW: Intelligent HTC 2018 in Turin.

This module solve the weighted linear ridge regression problem

ELSI software: Interfaces designed for DFT codes to connect with ELPA, libOMM, PEXSI, CheSS, SIPs libraries. Please note that this is a mirror of https://git.elsi-interchange.org/elsi-devel/elsi-interface.

Library of exchange-correlation functionals for density-functional theory. Please note that this is a mirror of https://gitlab.com/libxc/libxc.

Electronic Structure Common Data Format Library

Library to perform I/O operations on pseudopotential data files

Library to perform I/O operations on pseudopotential data files

Create a minimal version of a MD package (In the first place we use Espresso++) with an HPC layer managed by a the HPX, Charm++ and/or Kokkos or a combination of Charm++.

Parallel Iterative Kohn-Sham Solvers (PIKSS)

Library to perform I/O operations on pseudopotential data files

Solvers for quantum atomic radial equations

Electronic Structure Common Data Format Library

Solvers for quantum atomic radial equations