pyiron's repositories
executorlib
Up-scale python functions for high-performance computing (HPC)
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 - based on executorlib
pyiron_base
Core components of the pyiron integrated development environment (IDE) for computational materials science
pyiron_workflow
Graph-and-node based workflows
atomistics
Interfaces for atomistic simulation codes and workflows
pyfileindex
PyFileIndex - pythonic file system index
semantikon
Provide type hinting and interpreters for scientific context on node inputs and outputs
structuretoolkit
build, analyse and visualise atomistic structures for materials science
pyiron_potentialfit
Fitting machine learning interatomic potentials with pyiron
pyiron_ontology
Combining pyiron and owlready2 for ontologically guided workflow design
conda_subprocess
Run a subprocess or python function in a separate conda environment.
docker-stacks
Ready-to-run Docker images containing pyiron applications
pyiron_lammps
Parser for LAMMPS input and output files.
pyiron_module_template
A template to generate a new pyiron module.
sphinx_parser
Parser for the S/PHI/nX DFT simulation code.
pyiron_nodes
Prototype node library for pyiron_workflows
pyiron_vasp
Parser for the Vienna Ab initio Simulation Package (VASP)
cmmc_env
Latest environment on cmti/cmmg
decisions
Architecture decision records for the pyiron organization
flowrep
your premier tool for workflow recipes
pyiron_dataclasses
Dataclasses for the pyiron workflow framework
pyiron_rdm
Research data management related extension
pyiron_workflow_atomistics
Atomistic workflows for use in pyiron_workflow
pyiron_workflow_lammps
lammps library for pyiron_workflow