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[Enhancement] Derive Calculators from ASE Calculators

Status: Open.

#432 In pyiron/atomistics;

· jan-janssen opened on Mar 6, 2025

Can we separate <code>referencedata</code> to a different package?

Status: Open.

#324 In pyiron/atomistics;

· samwaseda opened on Aug 17, 2024

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

Status: Open.

#227 In pyiron/atomistics;

· jan-janssen opened on Mar 18, 2024

[Enhancement] Implement parallel execution based on executors

Status: Open.

#226 In pyiron/atomistics;

· jan-janssen opened on Mar 18, 2024

Issues with installation

Status: Open.

#217 In pyiron/atomistics;

· srmnitc opened on Feb 19, 2024

Improve abstraction for data collections (e.g. <code>Output</code>)

Status: Open.

#181 In pyiron/atomistics;

· liamhuber opened on Jan 8, 2024

That's not shared

Status: Open.

#169 In pyiron/atomistics;

· liamhuber opened on Jan 2, 2024

How should output be structured?

Status: Open.

#168 In pyiron/atomistics;

· liamhuber opened on Jan 2, 2024

Alternative packages

Status: Open.

#165 In pyiron/atomistics;

· jan-janssen opened on Jan 2, 2024

Ontology

Status: Open.

#157 In pyiron/atomistics;

· jan-janssen opened on Dec 24, 2023

Workflow interface

Status: Open.

#155 In pyiron/atomistics;

· jan-janssen opened on Dec 24, 2023

Langevin test needs improvement

good first issueGood for newcomersGood for newcomers

Status: Open.

#149 In pyiron/atomistics;

· liamhuber opened on Dec 18, 2023