microsoft / aiida-dynamic-workflowsLinks
An AiiDA plugin for dynamically defining workflows using Python functions
☆17Updated 3 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
Sorting:
- interacting Dynamic Electrons Approach☆27Updated 2 months ago
- A repository for the implementation of common workflow interfaces across materials-science codes and plugins☆54Updated 9 months ago
- A widget to visualize and edit atomic structures in Jupyter Notebook☆36Updated 6 months ago
- AiiDA tutorials web site☆24Updated 11 months ago
- ☆23Updated last week
- Library for Crystal Symmetry in Rust☆53Updated this week
- AiiDAlab App for Quantum ESPRESSO☆19Updated last week
- AiiDA plugin that makes running shell commands easy.☆15Updated 2 months ago
- A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code☆20Updated last month
- ☆40Updated 2 weeks ago
- ☆17Updated last year
- AiiDA plugin for the Wannier90 code☆11Updated last year
- Implements core functions for AiiDAlab.☆16Updated last month
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆39Updated last year
- On-the-fly generator of space-group irreducible representations☆53Updated this week
- Generate symmetrized force constants☆24Updated last week
- A set of useful tools for Quantum ESPRESSO☆33Updated 2 months ago
- Numerical integration grid for molecules.☆50Updated 10 months ago
- Set of Kohn-Sham DFT inputs (CASTEP format) for which the SCF iterations are difficult to converge☆13Updated 6 years ago
- Phonon for AiiDA☆20Updated 3 weeks ago
- Suite of Python scripts for Perturbo testing and postprocessing☆13Updated 3 months ago
- Find plugins for AiiDA☆18Updated last week
- jobflow is a library for writing computational workflows.☆105Updated last week
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- Minimum-strain symmetrization of Bravais lattices☆18Updated 5 years ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆38Updated last week
- A real-space DFT code☆16Updated 4 years ago
- Building blocks for scientific data pipelines☆40Updated last week
- The official AiiDA plugin for Quantum ESPRESSO☆67Updated 3 weeks ago
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Updated 2 years ago