abinit / pseudo_dojoLinks
Python framework for generating and validating pseudo potentials
☆45Updated last year
Alternatives and similar repositories for pseudo_dojo
Users that are interested in pseudo_dojo are comparing it to the libraries listed below
Sorting:
- ASE density-functional tight-binding calculator☆67Updated 7 months ago
- A simulation package of phonon-phonon interaction related properties☆143Updated this week
- Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS☆88Updated 2 months ago
- Open-source library for analyzing the results produced by ABINIT☆125Updated last week
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆70Updated 3 months ago
- 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
- Fermi surface generation, analysis and visualisation.☆95Updated 3 weeks ago
- JDFTx: software for joint density functional theory☆92Updated 2 months ago
- Many-body dispersion library☆56Updated 10 months ago
- Full public release of large scale and linear scaling DFT code CONQUEST☆113Updated 2 weeks ago
- A library of ultrasoft and PAW pseudopotentials☆83Updated 2 years ago
- A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures☆138Updated 4 months ago
- A module for ASE for elastic constants calculation.☆46Updated 7 months ago
- A set of useful tools for Quantum ESPRESSO☆33Updated 2 months ago
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆33Updated 3 years ago
- A poor man's density functional theory program☆13Updated 9 months ago
- Atomistic Manipulation Toolkit☆90Updated 3 weeks ago
- Gauge-including magnetically induced currents.☆28Updated last year
- A tool for creating and manipulating tight-binding models.☆40Updated 5 months ago
- The quasiparticle self-consistent GW method in the PMT method (LAPW+LMTO+Lo).☆32Updated last week
- MAterials Simulation Toolkit for use with pymatgen☆17Updated last year
- Library first implementation of the D3 dispersion correction☆69Updated this week
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆44Updated last month
- Pymatgen-db provides an addon to the Python Materials Genomics (pymatgen) library (https://pypi.python.org/pypi/pymatgen) that allows the…☆50Updated 3 weeks ago
- A solver for the coupled and decoupled electron and phonon Boltzmann transport equations.☆53Updated this week
- Atomistic Manipulation Toolkit☆36Updated this week
- The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.☆102Updated last year
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆39Updated last year
- The UppASD package is a simulation tool for atomistic spin dynamics and Monte Carlo simulations of Heisenberg spin systems.☆92Updated this week
- Python-based plane wave density functional theory code for educational purposes☆30Updated 5 months ago