pyiron's repositories
pyiron_atomistics
pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.
pylammpsmpi
Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook
pyiron_base
Core components of the pyiron integrated development environment (IDE) for computational materials science
executorlib
up-scale python functions for high performance computing
pyiron_workflow
Graph-and-node based workflows
pyiron_contrib
User developments to extend and modify core pyiron functionality
pyfileindex
PyFileIndex - pythonic file system index
structuretoolkit
build, analyse and visualise atomistic structures for materials science
conda_subprocess
Run a subprocess in a separate conda environment.
pyiron_ontology
Combining pyiron and owlready2 for ontologically guided workflow design
atomistics
Interfaces for atomistic simulation codes and workflows
docker-stacks
Ready-to-run Docker images containing pyiron applications
pyiron_continuum
pyiron_continuum - additional modules for the pyiron IDE supporting continuum scale simulations and workflows
pyiron_gui
Extended graphical user interface (GUI) for pyiron the integrated development environment (IDE)
pyiron_potentialfit
Fitting machine learning interatomic potentials with pyiron
pyiron-resources
Resource folder for pyiron - an integrated development environment (IDE) for computational materials science.
pyiron_lammps
Vector-oriented LAMMPS interface to rapidly iterate over series of atomistic structures or interatomic potentials.
potential_publication
Repository for workflows associated with potentials publication
pyiron_experimental
pyiron_experimental is based on pyiron_base to develop post processing workflows for experimental applications.
pyiron_gpl
pyiron_gpl - additional modules for the pyiron IDE licensed under GPLv3
pyiron_module_template
A template to generate a new pyiron module.
node_library
Packages of nodes built on the `pyiron_workflow` framework
pyiron-installer
pyiron installer based on conda constructor
pyiron_snippets
Short, dependency-free pieces of code that are useful for pyiron (and python in general)
spin_space_averaging
Magnetically disordered materials computed by atomic spin constraints