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Update reading output files in FHI-aims SocketIO workflow#1463

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ansobolev wants to merge 3 commits intomaterialsproject:mainfrom
ansobolev:fix-pyfhiaims-version
Open

Update reading output files in FHI-aims SocketIO workflow#1463
ansobolev wants to merge 3 commits intomaterialsproject:mainfrom
ansobolev:fix-pyfhiaims-version

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@ansobolev
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Summary

This PR updates how atomate2 reads FHI-aims output files for SocketIO calculation flows to be compatible with pyfhiaims ≥ 1.0.

In version 1.0, pyfhiaims.external_interfaces was removed in favor of plugin-based integrations with packages like ASE and pymatgen. Previously, atomate2 used pymatgen.io.aims.outputs.AimsOutput in most cases, but relied on ASE via the pyfhiaims external interface for SocketIO workflows.

This PR removes that inconsistency by switching SocketIO output parsing to also use pymatgen.io.aims.outputs.AimsOutput, aligning it with the rest of the codebase.

See PR #1461 for related CI failures caused by the removal of the external interface.

@tpurcell90, can you check if all is good here?

  • Fix using ASE external interface for SocketIO in favor of pymatgen.io.aims

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Andrei Sobolev added 2 commits April 21, 2026 16:39
@tpurcell90
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I'm trying to debug/check the socket calcs now

@esoteric-ephemera
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Thanks @ansobolev and @tpurcell90! Let me know when this is ready and I can merge it

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3 participants