aiidateam / aiida-shellLinks
AiiDA plugin that makes running shell commands easy.
☆17Updated 6 months ago
Alternatives and similar repositories for aiida-shell
Users that are interested in aiida-shell are comparing it to the libraries listed below
Sorting:
- Efficiently design and manage flexible workflows with AiiDA, featuring an interactive GUI, checkpoints, provenance tracking, and remote e…☆23Updated last week
- A repository for the implementation of common workflow interfaces across materials-science codes and plugins☆55Updated last month
- A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code☆20Updated 3 weeks ago
- AiiDAlab App for Quantum ESPRESSO☆25Updated last week
- A widget to visualize and edit atomic structures in Jupyter Notebook☆41Updated 9 months ago
- A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures☆147Updated 8 months ago
- interacting Dynamic Electrons Approach☆28Updated last month
- An AiiDA plugin for dynamically defining workflows using Python functions☆18Updated 3 years ago
- Python tools for Quantum ESPRESSO☆36Updated 2 months ago
- The CP2K plugin for the AiiDA workflow and provenance engine.☆25Updated 2 months ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆71Updated 6 months ago
- A plugin to AiiDA for running simulations with VASP☆60Updated this week
- The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.☆103Updated last year
- The Temperature Dependent Effective Potentials (TDEP) code☆94Updated 2 weeks ago
- The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).☆67Updated 2 months ago
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆81Updated 7 months ago
- Band structure unfolding made easy!☆58Updated last month
- Phonons for AiiDA☆20Updated 2 weeks ago
- The official AiiDA plugin for Quantum ESPRESSO☆72Updated 2 weeks ago
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆33Updated 4 years ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆43Updated 3 months ago
- A simulation package of phonon-phonon interaction related properties☆152Updated last week
- A library of ultrasoft and PAW pseudopotentials☆89Updated 3 years ago
- Python interface for VASP☆88Updated this week
- AiiDA plugin for the Wannier90 code☆11Updated last year
- Derivative structure enumeration library☆80Updated last year
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆40Updated last year
- Compressive sensing lattice dynamics☆31Updated 9 months ago
- A tool for finding optimized SQS structures tool written in C++☆60Updated 3 weeks ago
- Julia package to compute trap-assisted electron and hole capture in semiconductors☆57Updated 4 months ago