stfc / aiida-chemshell
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coverage: 85.146% (+0.06%) from 85.084%
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BTSpeake 
Correctly apply the metadata to both sub jobs in the optimisation workflow and create a process label for vibrational calculations

407 of 478 relevant lines covered (85.15%)

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Builds Branch Commit Type Ran Committer Via Coverage
22669855666 main Correctly apply the metadata to both sub jobs in the optimisation workflow and create a process label for vibrational calculations push BTSpeake github
85.15
22669095362 main Fix for auto generated ChemShell input bug when using d3 input (currently not supported) push BTSpeake github
85.08
22668801752 main Update version push BTSpeake github
85.08
22668787812 main Rework optimisation workflow to properly expose underlying CalcJob metadata to allow MPI job submission push BTSpeake github
85.08
22666918850 main Version update push BTSpeake github
85.08
22666741304 main Expose optimisation workflow as an AiiDA entrypoint push BTSpeake github
85.08
22665987175 main Update version to 0.1.6 push BTSpeake github
85.08
22665175127 main Create Optimisation Workflow (#8) * Add ability to create and parse vibrational frequency jobs with ChemShell * Create an overall input validator for checking if necessary corresponding inputs have been given * Create a geometry optimisation wo... push web-flow github
85.08
22664670378 vibrational_frequency_workflow Merge fc34e4e2a into f9ac5c7c4 Pull #8 web-flow github
85.08
21407844204 main Fix DOI badge in README push BTSpeake github
85.34
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