Pinned Repositories
executorlib
Up-scale python functions for high performance computing (HPC)
ironflow
Prototype of a graphical user interface for pyiron (unstable)
pyfileindex
PyFileIndex - pythonic file system index
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_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 - based on executorlib
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 - based on executorlib
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/pyfileindex
PyFileIndex - pythonic file system index
pyiron/structuretoolkit
build, analyse and visualise atomistic structures for materials science
pyiron/pyiron_potentialfit
Fitting machine learning interatomic potentials with pyiron
pyiron/conda_subprocess
Run a subprocess or python function in a separate conda environment.
pyiron/actions
A centralized location for our GitHub actions
pyiron/docker-stacks
Ready-to-run Docker images containing pyiron applications
pyiron/pyiron.github.io
Website for pyiron - an integrated development environment (IDE) for computational materials science.
pyiron/pyiron_lammps
Parser for LAMMPS input and output files.
pyiron/semantikon
Provide type hinting and interpreters for scientific context on node inputs and outputs
pyiron/.github
GitHub templates
pyiron/pyiron_module_template
A template to generate a new pyiron module.
pyiron/sphinx_parser
Parser for the S/PHI/nX DFT simulation code.
pyiron/pyiron_nodes
Prototype node library for pyiron_workflows
pyiron/pyiron_vasp
Parser for the Vienna Ab initio Simulation Package (VASP)
pyiron/bagofholding
Pickle-like storage for python objects with browsing, version control, and partial loading
pyiron/flowrep
your premier tool for workflow recipes
pyiron/hackathon
pyiron/pyiron_dataclasses
Dataclasses for the pyiron workflow framework
pyiron/pyiron_rdm
Research data management related extension
pyiron/pyiron_snippets
Short, dependency-free pieces of code that are useful for pyiron (and python in general)
pyiron/pyiron_workflow_atomistics
Atomistic workflows for use in pyiron_workflow
pyiron/pyiron_workflow_lammps
lammps library for pyiron_workflow