Projects in Awesome Lists by pyiron

https://github.com/pyiron/pyiron

pyiron - an integrated development environment (IDE) for computational materials science.

ab-initio ase development-environment dft hdf5 ide lammps molecular-dynamics pyiron python simulation vasp

Last synced: 11 Mar 2026

https://github.com/pyiron/executorlib

Up-scale python functions for high-performance computing (HPC)

flux hpc mpi mpi4py multiprocessing pyiron slurm

Last synced: 02 Mar 2026

https://github.com/pyiron/pyiron_atomistics

pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.

dft gaussian lammps pyiron python vasp

Last synced: 21 Oct 2025

https://github.com/pyiron/pylammpsmpi

Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based on executorlib

dask-distributed lammps lammps-python-interface mpi4py openmpi

Last synced: 13 Feb 2026

https://github.com/pyiron/pysqa

Simple HPC queuing system adapter for Python on based jinja templates to automate the submission script creation.

hpc lsf moab python queue-manager sge slurm torque

Last synced: 25 Jan 2026

https://github.com/pyiron/pyiron_base

Core components of the pyiron integrated development environment (IDE) for computational materials science

workflow workflow-automation workflow-engine workflow-management

Last synced: 17 Mar 2026

https://github.com/pyiron/pyiron_workflow

Graph-and-node based workflows

Last synced: 10 Feb 2026

https://github.com/pyiron/structuretoolkit

build, analyse and visualise atomistic structures for materials science

ase atomistic materials-science pyiron

Last synced: 13 Feb 2026

https://github.com/pyiron/pyfileindex

PyFileIndex - pythonic file system index

filesystem monitoring python

Last synced: 19 Feb 2026

https://github.com/pyiron/conda_subprocess

Run a subprocess or python function in a separate conda environment.

conda conda-environment subprocess

Last synced: 11 Mar 2026

https://github.com/pyiron/docker-stacks

Ready-to-run Docker images containing pyiron applications

docker pyiron

Last synced: 11 May 2026

https://github.com/pyiron/lammpsparser

Parser for LAMMPS input and output files.

Last synced: 11 Mar 2026

https://github.com/pyiron/bagofholding

Pickle-like storage for python objects with browsing, version control, and partial loading

Last synced: 11 Mar 2026

https://github.com/pyiron/pyiron_lammps

Parser for LAMMPS input and output files.

Last synced: 24 Jan 2026

https://github.com/pyiron/pyiron-resources

Resource folder for pyiron - an integrated development environment (IDE) for computational materials science.

config parameter pyiron

Last synced: 11 Mar 2026

https://github.com/pyiron/pyiron.github.io

Website for pyiron - an integrated development environment (IDE) for computational materials science.

jekyll pyiron

Last synced: 11 Mar 2026

https://github.com/pyiron/actions

A centralized location for our GitHub actions

Last synced: 29 Jan 2026

https://github.com/pyiron/potential_publication

Repository for workflows associated with potentials publication

Last synced: 11 Mar 2026

https://github.com/pyiron/pyiron_rdm

Research data management related extension

Last synced: 11 Mar 2026

https://github.com/pyiron/pyiron_dpd

Automated Defect Phase Diagrams and Workflow Prototypes

python

Last synced: 11 Mar 2026

https://github.com/pyiron/pyiron-publication-template

Template repository - how to publish your pyiron workflow

publication pyiron

Last synced: 11 Mar 2026