aiidateam / aiida-submission-controller
Some classes to help managing large number of submissions, while controlling the maximum number of submissions running at any given time
☆9Updated 3 months ago
Alternatives and similar repositories for aiida-submission-controller:
Users that are interested in aiida-submission-controller are comparing it to the libraries listed below
- AiiDA plugin that makes running shell commands easy.☆13Updated 3 months ago
- A repository for the implementation of common workflow interfaces across materials-science codes and plugins☆53Updated 5 months ago
- Band structure unfolding made easy!☆50Updated this week
- Dealing with slabs for first principles calculations of surfaces☆62Updated last year
- A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code☆18Updated 2 months ago
- Phonon for AiiDA☆19Updated last month
- AiiDAlab App for Quantum ESPRESSO☆14Updated 2 weeks ago
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆78Updated last year
- Defect analysis modules for pymatgen☆48Updated this week
- A widget to visualize and edit atomic structures in Jupyter Notebook☆30Updated last month
- The Temperature Dependent Effective Potentials (TDEP) code☆79Updated last week
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆33Updated 3 years ago
- Suite of Python scripts for Perturbo testing and postprocessing☆10Updated last month
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆41Updated 3 months ago
- A Python 3 script to visualise atomic displacement using the Vesta file format☆17Updated 5 years ago
- A plugin to AiiDA for running simulations with VASP☆50Updated this week
- The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).☆60Updated 5 months ago
- A lightweight python package for reading and writing VASP ML_AB files☆36Updated 2 months ago
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆57Updated last month
- Band unfolding for phonons☆54Updated 6 months ago
- The CP2K plugin for the AiiDA workflow and provenance engine.☆22Updated 2 weeks ago
- A set of useful tools for Quantum ESPRESSO☆33Updated 5 months ago
- AiiDA tutorials web site☆24Updated 7 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆33Updated last year
- Implementation for computing nonradiative recombination rates in semiconductors☆48Updated 6 months ago
- An algorithm to match crystal structures atom-to-atom☆52Updated 2 years ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆86Updated 2 weeks ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆41Updated 11 months ago
- A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP☆28Updated 5 months ago
- Euphonic is a Python package for efficient simulation of phonon bandstructures, density of states and inelastic neutron scattering intens…☆32Updated this week