hfp / xconfigureLinks
High-Performance configuration patterns and recipes.
☆46Updated this week
Alternatives and similar repositories for xconfigure
Users that are interested in xconfigure are comparing it to the libraries listed below
Sorting:
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆44Updated last month
- RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…☆50Updated this week
- Official mirror of Quantum ESPRESSO☆49Updated 7 years ago
- GPU-accelerated Quantum ESPRESSO using CUDA FORTRAN☆63Updated 5 years ago
- Python framework for generating and validating pseudo potentials☆45Updated last year
- Developer repository for the LATTE code☆46Updated 4 months ago
- The exciting code is a powerful open-source DFT package targeted to scientific developers and users that need a modern and adaptable plat…☆61Updated 6 months ago
- LSMS is a code for scalable first principles calculations of materials using multiple scattering theory.☆28Updated last week
- Full public release of large scale and linear scaling DFT code CONQUEST☆112Updated 2 weeks ago
- This is the official GPL repository of the yambo code☆117Updated this week
- ☆21Updated 3 months ago
- Domain specific library for electronic structure calculations☆147Updated last week
- GW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics in…☆29Updated 3 years ago
- Open source stochastic quantum chemistry☆76Updated last month
- A test suite for the VASP electronic structure code☆39Updated 11 years ago
- ☆17Updated 7 years ago
- XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives☆60Updated 2 years ago
- Benchmark calculations with Quantum Espresso☆15Updated 11 months ago
- Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS☆88Updated 2 months ago
- TREX I/O library☆58Updated this week
- MultiResolution Chemistry☆34Updated 3 months ago
- GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, …☆36Updated 3 weeks ago
- JDFTx: software for joint density functional theory☆92Updated 2 months ago
- A solver for the coupled and decoupled electron and phonon Boltzmann transport equations.☆53Updated this week
- The mainline development distribution for QWalk☆35Updated 5 years ago
- Qball (also known as qb@ll) is a first-principles molecular dynamics code that is used to compute the electronic structure of atoms, mole…☆45Updated last year
- Many-body dispersion library☆56Updated 10 months ago
- An API for the Polarizable Continuum Model☆34Updated 2 years ago
- A tool for creating and manipulating tight-binding models.☆40Updated 5 months ago
- CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry☆70Updated last month