pyiron/atomistics

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Interfaces for atomistic simulation codes and workflows

Stars: 10
Forks: 4
Open beginner issues: 0
Indexed issues: 21
Avg merge: 12h 31m
Merged PRs (30d): 13

Dominant language: Jupyter Notebook
License: BSD-3-Clause
Last GitHub push: Sep 15, 2026
Latest indexed: Sep 19, 2026
Contributing guide: No contributing guide
Code of conduct: Code of conduct
Beginner labels: good first issue

Beginner friendly Everything

Open All

21 open issues indexed

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
Symmetry analyser in elastic module (probably) does not work Open

bug

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

pyiron/atomistics#528 · Opened Aug 13, 2025
[Enhancement] Benchmark against published work Open

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

pyiron/atomistics#518 · Opened Aug 7, 2025
[Enhancement] Too many functions without doc string Open

Difficulty 3/5 1-2 days Newbie friendliness 42/100

pyiron/atomistics#468 · Opened May 6, 2025
[Enhancement] Derive Calculators from ASE Calculators Open

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

pyiron/atomistics#432 · Opened Mar 6, 2025
Can we separate `referencedata` to a different package? Open

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

pyiron/atomistics#324 · 3 comments · Opened Aug 17, 2024
[Enhancement] Move all properties for the workflow classes to private Open

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

pyiron/atomistics#227 · Opened Mar 18, 2024
[Enhancement] Implement parallel execution based on executors Open

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

pyiron/atomistics#226 · Opened Mar 18, 2024
Issues with installation Open

Difficulty 3/5 1-2 days Newbie friendliness 42/100

pyiron/atomistics#217 · 1 comment · Opened Feb 19, 2024
Improve abstraction for data collections (e.g. `Output`) Open

pyiron/atomistics#181 · 3 comments · 1 assignee · Opened Jan 8, 2024
That's not shared Open

pyiron/atomistics#169 · 2 comments · 1 assignee · Opened Jan 2, 2024
How should output be structured? Open

pyiron/atomistics#168 · 2 comments · 3 assignees · Opened Jan 2, 2024
Alternative packages Open

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

pyiron/atomistics#165 · Opened Jan 2, 2024
Ontology Open

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

pyiron/atomistics#157 · 1 comment · Opened Dec 24, 2023
Workflow interface Open

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

pyiron/atomistics#155 · Opened Dec 24, 2023
Langevin test needs improvement Open

good first issue

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

pyiron/atomistics#149 · 1 comment · Opened Dec 18, 2023
Output labels -- consistent nomenclature Open

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

pyiron/atomistics#129 · 3 comments · 1 reaction · Opened Dec 12, 2023
QHA beyond just phonopy Open

enhancement

pyiron/atomistics#112 · 1 reaction · 1 assignee · Opened Dec 7, 2023
`Workflow.analyze_structures` has no consistent return behaviour Open

Difficulty 5/5 Over a week Newbie friendliness 32/100

pyiron/atomistics#100 · Opened Dec 1, 2023
Extend type recommendations for strain_axes(axes) Open

pyiron/atomistics#67 · 1 reaction · 1 assignee · Opened Nov 18, 2023
[Enhancement] Add interface for phono3py Open

Difficulty 4/5 3-5 days Newbie friendliness 25/100

pyiron/atomistics#42 · Opened Oct 5, 2023

pyiron/atomistics

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