Issues

• Is isotropic minimization really what we want?

  pyiron/atomistics#672 · Filter by author samwaseda opened on May 20, 2026
  4

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

  bug
  pyiron/atomistics#528 · Filter by author samwaseda opened on Aug 13, 2025

• [Enhancement] Benchmark against published work

  pyiron/atomistics#518 · Filter by author jan-janssen opened on Aug 7, 2025

• [Enhancement] Too many functions without doc string

  pyiron/atomistics#468 · Filter by author samwaseda opened on May 6, 2025

• [Enhancement] Derive Calculators from ASE Calculators

  pyiron/atomistics#432 · Filter by author jan-janssen opened on Mar 6, 2025

• Can we separate referencedata to a different package?

  pyiron/atomistics#324 · Filter by author samwaseda opened on Aug 17, 2024
  3

• [Enhancement] Move all properties for the workflow classes to private

  pyiron/atomistics#227 · Filter by author jan-janssen opened on Mar 18, 2024

• [Enhancement] Implement parallel execution based on executors

  pyiron/atomistics#226 · Filter by author jan-janssen opened on Mar 18, 2024

• Issues with installation

  pyiron/atomistics#217 · Filter by author srmnitc opened on Feb 19, 2024
  1

• Improve abstraction for data collections (e.g. Output)

  pyiron/atomistics#181 · Filter by author liamhuber opened on Jan 8, 2024
  3

  

• That's not shared

  pyiron/atomistics#169 · Filter by author liamhuber opened on Jan 2, 2024
  2

  

• How should output be structured?

  pyiron/atomistics#168 · Filter by author liamhuber opened on Jan 2, 2024
  2

  

• Alternative packages

  pyiron/atomistics#165 · Filter by author jan-janssen opened on Jan 2, 2024

• Ontology

  pyiron/atomistics#157 · Filter by author jan-janssen opened on Dec 24, 2023
  1

• Workflow interface

  pyiron/atomistics#155 · Filter by author jan-janssen opened on Dec 24, 2023

• Langevin test needs improvement

  good first issue
  pyiron/atomistics#149 · Filter by author liamhuber opened on Dec 18, 2023
  1

• Output labels -- consistent nomenclature

  pyiron/atomistics#129 · Filter by author jan-janssen opened on Dec 12, 2023
  3

• QHA beyond just phonopy

  enhancement
  pyiron/atomistics#112 · Filter by author samwaseda opened on Dec 7, 2023
  

• Workflow.analyze_structures has no consistent return behaviour

  pyiron/atomistics#100 · Filter by author liamhuber opened on Dec 1, 2023

• Extend type recommendations for strain_axes(axes)

  pyiron/atomistics#67 · Filter by author jan-janssen opened on Nov 18, 2023
  

• [Enhancement] Add interface for phono3py

  pyiron/atomistics#42 · Filter by author jan-janssen opened on Oct 5, 2023