microsoft / aiida-dynamic-workflowsLinks
An AiiDA plugin for dynamically defining workflows using Python functions
☆18Updated 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☆28Updated 2 months ago
- A repository for the implementation of common workflow interfaces across materials-science codes and plugins☆55Updated 3 weeks ago
- AiiDA plugin that makes running shell commands easy.☆17Updated 3 weeks ago
- Implements core functions for AiiDAlab.☆16Updated last month
- Some classes to help managing large number of submissions, while controlling the maximum number of submissions running at any given time☆10Updated last year
- Generate symmetrized force constants☆26Updated last week
- Find plugins for AiiDA☆19Updated this week
- Library for Crystal Symmetry in Rust☆69Updated this week
- ☆23Updated this week
- A widget to visualize and edit atomic structures in Jupyter Notebook☆46Updated last week
- AiiDA tutorials web site☆24Updated 4 months ago
- AiiDAlab App for Quantum ESPRESSO☆26Updated this week
- A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code☆21Updated this week
- AiiDA plugin for the Wannier90 code☆12Updated last year
- The official AiiDA plugin for Phonopy☆20Updated last month
- Minimum-strain symmetrization of Bravais lattices☆18Updated 5 years ago
- On-the-fly generator of space-group irreducible representations☆56Updated last week
- AiiDA Web API for data queries and workflow management.☆12Updated this week
- A real-space DFT code☆16Updated 5 years ago
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆40Updated last year
- Python tools for Quantum ESPRESSO☆37Updated 3 months ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆43Updated 2 weeks ago
- ☆12Updated 3 weeks ago
- ☆42Updated last week
- Set of Kohn-Sham DFT inputs (CASTEP format) for which the SCF iterations are difficult to converge☆13Updated 6 years ago
- ☆17Updated last year
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated last year
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Updated 3 years ago
- Fast computation of a gaussian and its derivative on a grid.☆31Updated 4 months ago