Pinned Repositories
executorlib
Up-scale python functions for high performance computing (HPC)
ironflow
Prototype of a graphical user interface for pyiron (unstable)
pyiron
pyiron - an integrated development environment (IDE) for computational materials science.
pyiron_atomistics
pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.
pyiron_base
Core components of the pyiron integrated development environment (IDE) for computational materials science
pyiron_contrib
User developments to extend and modify core pyiron functionality
pyiron_meltingpoint
A fully automated approach to determine the melting temperature of crystalline materials
pyiron_workflow
Graph-and-node based workflows
pylammpsmpi
Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook
pysqa
Simple HPC queuing system adapter for Python on based jinja templates to automate the submission script creation.
pyiron's Repositories
pyiron/pyiron
pyiron - an integrated development environment (IDE) for computational materials science.
pyiron/pyiron_atomistics
pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.
pyiron/executorlib
Up-scale python functions for high performance computing (HPC)
pyiron/pylammpsmpi
Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook
pyiron/pysqa
Simple HPC queuing system adapter for Python on based jinja templates to automate the submission script creation.
pyiron/pyiron_base
Core components of the pyiron integrated development environment (IDE) for computational materials science
pyiron/pyiron_workflow
Graph-and-node based workflows
pyiron/atomistics
Interfaces for atomistic simulation codes and workflows
pyiron/structuretoolkit
build, analyse and visualise atomistic structures for materials science
pyiron/pyfileindex
PyFileIndex - pythonic file system index
pyiron/pyiron_contrib
User developments to extend and modify core pyiron functionality
pyiron/pyiron_ontology
Combining pyiron and owlready2 for ontologically guided workflow design
pyiron/conda_subprocess
Run a subprocess or python function in a separate conda environment.
pyiron/pyironFlow
react xyflow for pyiron
pyiron/docker-stacks
Ready-to-run Docker images containing pyiron applications
pyiron/pyiron_gui
Extended graphical user interface (GUI) for pyiron the integrated development environment (IDE)
pyiron/pyiron_potentialfit
Fitting machine learning interatomic potentials with pyiron
pyiron/pyiron_lammps
Parser for LAMMPS input and output files.
pyiron/.github
GitHub templates
pyiron/pyiron_experimental
pyiron_experimental is based on pyiron_base to develop post processing workflows for experimental applications.
pyiron/sphinx_parser
Parser for the S/PHI/nX DFT simulation code.
pyiron/pyiron_nodes
Prototype node library for pyiron_workflows
pyiron/elaston
Elaston is a simple and lightweight module for linear elasticity calculations.
pyiron/pyiron-installer
pyiron installer based on conda constructor
pyiron/pyiron_database
pyiron/pyiron_dataclasses
Dataclasses for the pyiron workflow framework
pyiron/pyiron_snippets
Short, dependency-free pieces of code that are useful for pyiron (and python in general)
pyiron/pyiron_vasp
Parser for the Vienna Ab initio Simulation Package (VASP)
pyiron/pyiron_VR_server
Server interface for the pyiron Virtual Reality client
pyiron/semantikon
Provide type hinting and interpreters for scientific context on node inputs and outputs