pyiron / pyiron_base
Core components of the pyiron integrated development environment (IDE) for computational materials science
☆21Updated this week
Alternatives and similar repositories for pyiron_base:
Users that are interested in pyiron_base are comparing it to the libraries listed below
- pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.☆45Updated this week
- Simple HPC queuing system adapter for Python on based jinja templates to automate the submission script creation.☆27Updated this week
- plug-n-play black box optimizer for high-throughput computing☆47Updated 2 years ago
- Up-scale python functions for high performance computing (HPC)☆30Updated this week
- jobflow is a library for writing computational workflows.☆103Updated this week
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook☆32Updated this week
- Python bindings to ObjCryst++ Object-Oriented Crystallographic Library☆17Updated 5 months ago
- The Simulated Materials Ecosystem (Simmate) is a toolbox and framework for computational materials research.☆30Updated last week
- Tutorials, notebooks, issue tracker, and website on the MPDS API: the data retrieval interface for the Materials Platform for Data Scienc…☆27Updated 3 months ago
- High throughput workflows and automation for HPC☆82Updated 2 months ago
- Platform for materials scientists to contribute and disseminate their materials data through Materials Project☆37Updated last week
- 📊📈🔬 SpectraFit is a command-line and Jupyter-notebook tool for quick data-fitting based on the regular expression of distribution func…☆26Updated this week
- A Python assistant for performing and analyzing molecular dynamics simulations of soft matter systems☆14Updated this week
- funsies is a lightweight workflow engine 🔧☆41Updated 3 years ago
- PROGRESS: Parallel, Rapid O(N) and Graph-based Recursive Electronic Structure Solver.☆22Updated this week
- Data structures, algorithms, and parsing for crystallography☆48Updated 3 months ago
- Workflow management for signac-managed data spaces.☆47Updated last week
- Pizza.py is a loosely integrated collection of tools written in Python, many of which provide pre- and post-processing capability for th…☆63Updated 3 years ago
- More efficient and faster version of pyscal☆21Updated last month
- Training and evaluating machine learning models for atomistic systems.☆29Updated this week
- Python tools for quantum chemical calculations☆17Updated last year
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- Simplifying the discovery and usage of machine-learning ready datasets in materials science and chemistry☆80Updated 2 months ago
- This is JSmol viewer widget for Jupyter Notebooks and JupyterLab☆33Updated 2 years ago
- Building blocks for scientific data pipelines☆39Updated last week
- An extensible library of tools that extract metadata from scientific files☆15Updated 2 years ago
- Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.☆30Updated 2 years ago
- Graph-and-node based workflows☆16Updated this week
- gammcor code☆10Updated 2 months ago
- Crystal structure container and parsers for structure formats.☆35Updated 5 months ago