microsoft / aiida-dynamic-workflows
An AiiDA plugin for dynamically defining workflows using Python functions
☆17Updated 2 years ago
Alternatives and similar repositories for aiida-dynamic-workflows:
Users that are interested in aiida-dynamic-workflows are comparing it to the libraries listed below
- interacting Dynamic Electrons Approach☆27Updated 8 months ago
- AiiDAlab App for Quantum ESPRESSO☆14Updated last week
- AiiDA plugin that makes running shell commands easy.☆14Updated 2 months ago
- Minimum-strain symmetrization of Bravais lattices☆17Updated 4 years ago
- AiiDA tutorials web site☆24Updated 6 months ago
- A set of useful tools for Quantum ESPRESSO☆33Updated 4 months ago
- A real-space DFT code☆16Updated 4 years ago
- A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code☆17Updated last month
- Find plugins for AiiDA☆18Updated this week
- A general parser for VASP☆13Updated last week
- Set of Kohn-Sham DFT inputs (CASTEP format) for which the SCF iterations are difficult to converge☆13Updated 5 years ago
- Generate symmetrized force constants☆20Updated this week
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆37Updated 7 months ago
- Implements core functions for AiiDAlab.☆15Updated last month
- A repository for the implementation of common workflow interfaces across materials-science codes and plugins☆53Updated 4 months ago
- A widget to visualize and edit atomic structures in Jupyter Notebook☆28Updated 3 weeks ago
- Suite of Python scripts for Perturbo testing and postprocessing☆10Updated 2 weeks ago
- ☆12Updated 2 months ago
- Tracking citations of atomistic simulation engines☆19Updated last week
- Phonon for AiiDA☆19Updated 2 weeks ago
- ☆14Updated 9 months ago
- Band structure unfolding made easy!☆48Updated last week
- Library for Crystal Symmetry in Rust☆43Updated last week
- Library for Bayesian error estimation functionals for use in density functional theory codes☆23Updated 2 years ago
- On-the-fly generator of space-group irreducible representations☆49Updated last week
- ☆19Updated this week
- Toolkit using the Atomistic Simulation Environment (ASE)☆19Updated 4 years ago
- A library of Python modules for reading/writing and manipulating data associated with the wannier90 code☆14Updated 3 years ago
- Primer of crystal symmetry and space group☆14Updated 2 years ago
- Geometric analysis of crystal structures☆15Updated 2 years ago