aiidalab / aiidalab-docker-stack
Docker images with the basic software stack for AiiDAlab
☆9Updated this week
Related projects: ⓘ
- Implements core functions for AiiDAlab.☆14Updated 2 weeks ago
- A repository for the implementation of common workflow interfaces across materials-science codes and plugins☆52Updated 6 months ago
- MongoDB aggregation machine☆38Updated this week
- Tutorials, notebooks, issue tracker, and website on the MPDS API: the data retrieval interface for the Materials Platform for Data Scienc…☆25Updated 3 weeks ago
- jobflow is a library for writing computational workflows.☆93Updated this week
- Phonon for AiiDA☆17Updated 3 months ago
- Specification of a common REST API for access to materials databases☆81Updated 3 weeks ago
- jobflow-remote is a Python package to run jobflow workflows on remote resources.☆17Updated this week
- Crystal structure container and parsers for structure formats.☆34Updated this week
- Set of utilities for using Quantum-Espresso with ASE and ipython notebooks.☆12Updated 7 years ago
- The official AiiDA plugin for Quantum ESPRESSO☆53Updated last week
- Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum c…☆18Updated last week
- An AiiDA plugin for dynamically defining workflows using Python functions☆17Updated 2 years ago
- A widget to visualize and edit atomic structures in Jupyter Notebook☆19Updated 3 months ago
- A real-space DFT code☆16Updated 3 years ago
- pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.☆43Updated this week
- Platform for materials scientists to contribute and disseminate their materials data through Materials Project☆34Updated this week
- More efficient and faster version of pyscal☆15Updated 2 weeks ago
- Post-processing toolkit for electronic structure calculations☆17Updated last month
- AiiDA plugin of the high-performance density functional theory code JuKKR (www.judft.de) for high-throughput electronic structure calcula…☆14Updated 2 months ago
- Python bindings to ObjCryst++ Object-Oriented Crystallographic Library☆15Updated last week
- AiiDA tutorials web site☆20Updated last week
- A NOMAD plugin containing base sections for measurements.☆12Updated this week
- A Pymatgen IO module for setting up OpenMM simulations.☆11Updated 6 months ago
- The CP2K plugin for the AiiDA workflow and provenance engine.☆22Updated last week
- An algorithm to match crystal structures atom-to-atom☆50Updated last year
- A universal file format for gas adsorption experiments☆14Updated last month
- A Working Group on connecting and advancing interoperability of efforts on automated extraction of metadata from materials and chemical f…☆14Updated 3 months ago
- Tool for finding atomic environments in crystal structures☆21Updated 2 months ago
- Analysis of Molecular Dynamics output in the IPython Notebook☆10Updated 7 years ago
- ase interface for Quantum Espresso☆21Updated 3 years ago