sphuber / aiida-shell

Related projects ⓘ

Alternatives and complementary repositories for aiida-shell

• aiida-phonopy / aiida-phonopy
  Phonon for AiiDA
  ☆18Updated 5 months ago
• aiidateam / aiida-quantumespresso
  The official AiiDA plugin for Quantum ESPRESSO
  ☆55Updated this week
• aiidateam / aiida-common-workflows
  A repository for the implementation of common workflow interfaces across materials-science codes and plugins
  ☆52Updated last week
• yambo-code / yambopy
  Python scripts to manage and postprocess quantum espresso and yambo calculation.
  ☆14Updated this week
• dalcorso / pslibrary
  A library of ultrasoft and PAW pseudopotentials
  ☆76Updated 2 years ago
• aiidateam / qe-tools
  A set of useful tools for Quantum ESPRESSO
  ☆30Updated last month
• aiidateam / aiida-wannier90-workflows
  A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code
  ☆16Updated last month
• aiidateam / aiida-cp2k
  The CP2K plugin for the AiiDA workflow and provenance engine.
  ☆23Updated 2 months ago
• iDEA-org / iDEA
  interacting Dynamic Electrons Approach
  ☆27Updated 3 months ago
• SMTG-Bham / easyunfold
  Band structure unfolding made easy!
  ☆43Updated this week
• janberges / elphmod
  Python modules for electron–phonon models
  ☆29Updated last week
• LLNL / csld
  Compressive sensing lattice dynamics
  ☆27Updated last year
• ksyang2013 / aimsgb
  Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)
  ☆58Updated 8 months ago
• SSCHAcode / python-sscha
  The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).
  ☆55Updated 2 weeks ago
• tfrederiksen / inelastica
  Python package for eigenchannels, vibrations and inelastic electron transport based on SIESTA/TranSIESTA DFT
  ☆34Updated 3 months ago
• lucydot / effmass
  Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.
  ☆71Updated last year
• irreducible-representations / irrep
  ☆62Updated last month
• Infant83 / VASPBERRY
  Berry curvature and Chern number calculations with the output (WAVECAR) of VASP code
  ☆62Updated 2 months ago
• UppASD / UppASD
  The UppASD package is a simulation tool for atomistic spin dynamics and Monte Carlo simulations of Heisenberg spin systems.
  ☆86Updated 2 weeks ago
• superstar54 / weas-widget
  A widget to visualize and edit atomic structures in Jupyter Notebook
  ☆22Updated last week
• aiida-vasp / aiida-vasp
  A plugin to AiiDA for running simulations with VASP
  ☆48Updated this week
• mturiansky / wavecar2unk
  Converts the VASP WAVECAR to UNK files for wannier90.
  ☆22Updated 4 years ago
• hungpham2017 / mcu
  Modeling and Crystallographic Utilities
  ☆45Updated last year
• QEF / q-e_old
  Official mirror of Quantum ESPRESSO
  ☆49Updated 6 years ago
• mturiansky / nonrad
  Implementation for computing nonradiative recombination rates in semiconductors
  ☆41Updated last month
• zjwang11 / IRVSP
  IRVSP: to obtain irreducible representations of electronic states in the VASP, Comput. Phys. Comm. 261, 107760 (2021). https://doi.org/10…
  ☆106Updated 2 years ago
• elcorto / pwtools
  pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…
  ☆64Updated 3 months ago
• kylebystrom / pawpyseed
  Parallel C/Python package for numerical analysis of PAW DFT wavefunctions
  ☆31Updated 3 years ago
• rohskopf / modecode
  Massively parallel vibrational mode calculator.
  ☆22Updated 3 months ago
• sissaschool / sportran
  A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…
  ☆41Updated 9 months ago