Owner

pyiron

26 indexed repositories · View on GitHub

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

Python · 77 stars
pyiron_atomistics
pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.

Python · 55 stars
pylammpsmpi
Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based o...

Python · 38 stars
pysqa
Simple HPC queuing system adapter for Python on based jinja templates to automate the submission script creation.

Python · 35 stars
pyiron_base
Core components of the pyiron integrated development environment (IDE) for computational materials science

Python · 26 stars
pyiron_workflow
Graph-and-node based workflows

Python · 23 stars
semantikon
Provide type hinting and interpreters for scientific context on node inputs and outputs

Python · 11 stars
atomistics
Interfaces for atomistic simulation codes and workflows

Jupyter Notebook · 10 stars
structuretoolkit
build, analyse and visualise atomistic structures for materials science

Python · 8 stars
pyironFlow
react xyflow for pyiron

Jupyter Notebook · 8 stars
lammpsparser
Parser for LAMMPS input and output files.

Python · 6 stars
conda_subprocess
Run a subprocess or python function in a separate conda environment.

Python · 5 stars
bagofholding
Pickle-like storage for python objects with browsing, version control, and partial loading

Python · 4 stars
flowrep
your premier tool for workflow recipes

Python · 3 stars
sphinx_parser
Parser for the S/PHI/nX DFT simulation code.

Python · 3 stars
docker-stacks
Ready-to-run Docker images containing pyiron applications

Dockerfile · 3 stars
praeco
A module for publishing workflow recipies, their instances and related assets, including but not limited to their semantic annotation and...

Python · 2 stars
pyiron_nodes
Prototype node library for pyiron_workflows

Python · 1 star
pyiron_snippets
Short, dependency-free pieces of code that are useful for pyiron (and python in general)

Python · 0 stars
pyiron_module_template
A template to generate a new pyiron module.

Shell · 0 stars
6 more repositories live on View on GitHub

Beginner friendly Everything

Open All

NumPy 2.x compatibility issue with pyiron after installing pyiron_rdm Open

bug dependencies

pyiron/pyiron_rdm#95 · 2 assignees · Opened Sep 18, 2026
Add a feature for metadata extraction from supplied RDF graphs: RDF publication-metadata harvesting Open

enhancement

Difficulty 5/5 Over a week Newbie friendliness 20/100

pyiron/praeco#93 · Opened Sep 17, 2026
Expose `flowrep.parsers.label_helpers.unique_suffix` Open

API

Difficulty 3/5 1-2 days Newbie friendliness 55/100

pyiron/flowrep#329 · Opened Sep 16, 2026
Expose `macro2workflow` in tools API Open

enhancement

Difficulty 3/5 1-2 days Newbie friendliness 35/100

pyiron/pyiron_workflow#940 · Opened Sep 15, 2026
Expose fundamental types in the schemas Open

enhancement

Difficulty 3/5 1-2 days Newbie friendliness 45/100

pyiron/pyiron_workflow#939 · Opened Sep 14, 2026
Centralize standard naming for scoped-child-input Open

enhancement

Difficulty 3/5 1-2 days Newbie friendliness 64/100

pyiron/pyiron_workflow#938 · Opened Sep 12, 2026
Is support for in-place operations intentional? Open

bug

Difficulty 5/5 Over a week Newbie friendliness 35/100

pyiron/flowrep#328 · 1 comment · Opened Sep 8, 2026
Improve `.draw()`: indicate data for retrospective objects Open

enhancement

Difficulty 2/5 1-3 hours Newbie friendliness 68/100

pyiron/flowrep#327 · Opened Sep 8, 2026
Transformers exist in `flowrep` Open

enhancement

Difficulty 3/5 1-2 days Newbie friendliness 68/100

pyiron/pyiron_workflow#936 · Opened Sep 8, 2026
Include status in the retrospective graph Open

enhancement

Difficulty 3/5 1-2 days Newbie friendliness 55/100

pyiron/flowrep#322 · 1 comment · Opened Sep 1, 2026
Parser errors should be easier to track down Open

Difficulty 3/5 1-2 days Newbie friendliness 68/100

pyiron/flowrep#320 · Opened Aug 26, 2026
[Feature] Read `pysqa_config_directory` from environment variable and fall back to `~/.pysqa` by default Open

Difficulty 2/5 1-3 hours Newbie friendliness 68/100

pyiron/executorlib#1054 · Opened Aug 26, 2026
[Feature] Catch signals for SLURM jobs? Open

enhancement

Difficulty 5/5 Over a week Newbie friendliness 35/100

pyiron/executorlib#1049 · 1 comment · Opened Aug 24, 2026
`_compute_fc2_from_scratch` silently fits FC2 at the wrong displacement distance Open

Difficulty 3/5 1-2 days Newbie friendliness 72/100

pyiron/pyiron_workflow_atomistics#100 · Opened Aug 18, 2026
Should child workflows have their own ID? Open

Difficulty 5/5 Over a week Newbie friendliness 30/100

pyiron/semantikon#514 · 1 comment · Opened Aug 17, 2026
QoL symmetry: `Run.inputs` mirroring `Run.outputs` Open

enhancement

Difficulty 2/5 1-3 hours Newbie friendliness 70/100

pyiron/flowrep#314 · 1 comment · Opened Aug 14, 2026
A metadata template Open

Difficulty 5/5 Over a week Newbie friendliness 45/100

pyiron/flowrep#310 · 1 comment · 1 reaction · Opened Aug 10, 2026
Break calc inputs out of engine Open

Difficulty 5/5 Over a week Newbie friendliness 38/100

pyiron/pyiron_workflow_atomistics#91 · Opened Jul 29, 2026
Batch IO creators? Open

Difficulty 4/5 3-5 days Newbie friendliness 45/100

pyiron/pyiron_workflow#914 · 1 comment · Opened Jul 28, 2026
Constant injection is sometimes type-lazy Open

Difficulty 4/5 3-5 days Newbie friendliness 48/100

pyiron/pyiron_workflow#912 · Opened Jul 28, 2026
Why input-/output_port and not just inputs/outputs in NodeData? Open

Difficulty 4/5 3-5 days Newbie friendliness 35/100

pyiron/flowrep#305 · 1 comment · Opened Jul 24, 2026
Rename `courier` to `praeco` Open

Difficulty 4/5 3-5 days Newbie friendliness 15/100

pyiron/praeco#87 · Opened Jul 23, 2026
`ase.build.bulk` cannot be correctly resolved Open

bug

Difficulty 3/5 1-2 days Newbie friendliness 58/100

pyiron/pyiron_snippets#97 · 2 comments · Opened Jul 22, 2026
[Documentation] Add an example to control LAMMPS running on multiple compute nodes Open

Difficulty 2/5 1-3 hours Newbie friendliness 68/100

pyiron/pylammpsmpi#482 · Opened Jul 16, 2026
For-each parsing options Open

enhancement

Difficulty 5/5 Over a week Newbie friendliness 30/100

pyiron/flowrep#287 · 2 comments · Opened Jul 15, 2026
Parsing python operators Open

enhancement

Difficulty 4/5 3-5 days Newbie friendliness 48/100

pyiron/flowrep#276 · 20 comments · Opened Jul 11, 2026
[Documentation] Benchmark lammpsparser Open

documentation

Difficulty 3/5 1-2 days Newbie friendliness 45/100

pyiron/lammpsparser#370 · Opened Jul 10, 2026
QoL: if parser should accept known symbols for its case Open

enhancement

Difficulty 3/5 1-2 days Newbie friendliness 55/100

pyiron/flowrep#267 · 4 comments · Opened Jul 8, 2026
[Feature] The LammpsASELibrary class does not support delayed execution Open

Difficulty 3/5 1-2 days Newbie friendliness 52/100

pyiron/pylammpsmpi#471 · Opened Jul 8, 2026
[Bug] Reference to pyiron units in warnings Open

bug

Difficulty 2/5 1-3 hours Newbie friendliness 55/100

pyiron/lammpsparser#367 · Opened Jul 6, 2026
[bug] Increasing workers size - missing variables during initialization Open

bug

Difficulty 2/5 1-3 hours Newbie friendliness 68/100

pyiron/executorlib#1032 · Opened Jul 3, 2026
Mark objects with internal state Open

enhancement

Difficulty 5/5 Over a week Newbie friendliness 30/100

pyiron/semantikon#477 · 1 comment · Opened Jun 30, 2026
[Documentation] Users of LAMMPS parser Open

documentation

Difficulty 3/5 1-2 days Newbie friendliness 25/100

pyiron/lammpsparser#364 · Opened Jun 29, 2026
errors I found during parsing `new_main_17-06-26` Open

Difficulty 4/5 3-5 days Newbie friendliness 35/100

pyiron/pyiron_nodes#191 · 1 comment · Opened Jun 23, 2026
Failure on <locals> not very informative Open

Difficulty 3/5 1-2 days Newbie friendliness 45/100

pyiron/pothenon#16 · Opened Jun 15, 2026
Failure on lambdas is not very informative Open

Difficulty 2/5 1-3 hours Newbie friendliness 64/100

pyiron/pothenon#15 · Opened Jun 15, 2026
Structured validation report Open

enhancement

Difficulty 3/5 1-2 days Newbie friendliness 48/100

pyiron/semantikon#461 · 2 comments · Opened Jun 10, 2026
[Documentation] Additional Examples Open

documentation

Difficulty 2/5 1-3 hours Newbie friendliness 68/100

pyiron/executorlib#1005 · Opened Jun 9, 2026
[Documentation] Cores and threads_per_core Open

documentation

Difficulty 3/5 1-2 days Newbie friendliness 35/100

pyiron/executorlib#999 · 1 comment · Opened Jun 4, 2026
Is isotropic minimization really what we want? Open

Difficulty 5/5 Over a week Newbie friendliness 35/100

pyiron/atomistics#672 · 4 comments · Opened May 20, 2026
test_get_equivalent_points_functional tests wrong property Open

Difficulty 2/5 1-3 hours Newbie friendliness 63/100

pyiron/structuretoolkit#496 · Opened May 6, 2026
Re-introduce `cancels=` argument to `u` Open

enhancement

Difficulty 4/5 3-5 days Newbie friendliness 48/100

pyiron/semantikon#443 · Opened Apr 21, 2026
Help with intended use Open

question

pyiron/semantikon#427 · 1 assignee · Opened Apr 14, 2026
Resolvers don't type check and we think they should Open

pyiron/pyiron_snippets#87 · 1 assignee · Opened Mar 31, 2026
[improvement] Refactor tests Open

Difficulty 4/5 3-5 days Newbie friendliness 45/100

pyiron/praeco#39 · 2 comments · Opened Mar 30, 2026
How to make sense of module of some non-callable Open

Difficulty 5/5 Over a week Newbie friendliness 25/100

pyiron/pyiron_snippets#86 · 4 comments · Opened Mar 17, 2026
Idea: Derive protocol-related parent-clients from a common Base-class Open

Difficulty 5/5 Over a week Newbie friendliness 25/100

pyiron/praeco#30 · Opened Mar 17, 2026
Try using `__reduce__` in the versions module Open

enhancement

Difficulty 3/5 1-2 days Newbie friendliness 25/100

pyiron/pyiron_snippets#85 · Opened Mar 6, 2026
[Feature] Allow users to specify custom spawners Open

enhancement

Difficulty 5/5 Over a week Newbie friendliness 35/100

pyiron/executorlib#942 · Opened Feb 27, 2026
[Documentation] Explain advanced scheduling features in flux Open

documentation

Difficulty 3/5 1-2 days Newbie friendliness 35/100

pyiron/executorlib#932 · Opened Feb 21, 2026

Showing the newest 100

This page lists what was indexed most recently. Advanced filter has the whole inventory, narrowed by language, difficulty and how long a task takes.

Open advanced filter

pyiron

Showing the newest 100

Get new issues in your inbox