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stfc / aiida-chemshell Public

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Create Optimisation Workflow#8

Merged

BTSpeake merged 6 commits into

stfc:mainstfc/aiida-chemshell:mainfrom

BTSpeake:vibrational_frequency_workflowBTSpeake/aiida-chemshell:vibrational_frequency_workflowCopy head branch name to clipboard

Mar 4, 2026

Conversation Commits6 (6)Checks Files changed

Merged

Create Optimisation Workflow#8
BTSpeake merged 6 commits into
stfc:mainfrom
BTSpeake:vibrational_frequency_workflow

Fix vibrational frequency calculation test

fc34e4e

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ci-documentation on: pull_request

docs

ci-testing on: pull_request

style-check

pytest (3.10)

pytest (3.11)

pytest (3.12)

pytest-full

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