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pyiron / atomistics

Interfaces for atomistic simulation codes and workflows
https://atomistics.readthedocs.io/
BSD 3-Clause "New" or "Revised" License
2 stars 3 forks source link

Fix dependence on phonolammps #269

Closed jan-janssen closed 1 month ago

jan-janssen commented 1 month ago

Summary by CodeRabbit

coderabbitai[bot] commented 1 month ago

Walkthrough

The recent changes in the atomistics/calculators/lammps/__init__.py file involve reorganizing the __all__ list, which determines the entities exported by the module. Specifically, the function calc_molecular_dynamics_phonons_with_lammps is now conditionally included in __all__ based on its import success. Additionally, the assignment of __all__ has been modified to use the += operator instead of direct assignment.

Changes

Files Change Summary
atomistics/calculators/lammps/__init__.py Reorganized __all__ list for exported entities. Conditional inclusion of calc_molecular_dynamics_phonons_with_lammps based on import success. Changed assignment of __all__ to use +=.

Sequence Diagram(s) (Beta)

No sequence diagrams are generated as the changes are too simple and do not involve new features or modifications to control flow.

Poem

In the realm of code so bright, A list of exports takes its flight, Conditional checks, imports align, With += the modules shine. LAMMPS dances with phonons clear, In Python's light, they all appear. 🌟

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