22665175127
85%

Ran 04 Mar 2026 10:24AM UTC

Jobs 1

Files 8

Run time 1min

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Committed 04 Mar 2026 10:23AM UTC coverage: 85.084% (-0.3%) from 85.345%

Build # 22665175127

Build Type

push

github

Committed by

web-flow

Commit Message

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 workflow which includes options for vibrational analysis

* Get vibrational properties as a dictionary output

* Get vibrational modes as an ArrayData object

Run Details

405 of 476 relevant lines covered (85.08%)

0.85 hits per line

Uncovered Existing Lines

Lines	Coverage	∆	File
1	83.33	10.26%	aiida_chemshell/opt/conda/lib/python3.12/site-packages/aiida_chemshell/parsers/base.py
28	89.58	0.61%	aiida_chemshell/opt/conda/lib/python3.12/site-packages/aiida_chemshell/calculations/base.py

Jobs

ID	Job ID	Ran	Files	Coverage
1	22665175127.1	04 Mar 2026 10:24AM UTC	8	85.08	GitHub Action Run

stfc / aiida-chemshell / 22665175127
85%

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stfc / aiida-chemshell / 22665175127 85%

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Textile

RDoc

HTML

Rst

Uncovered Existing Lines

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Source Files on build 22665175127

stfc / aiida-chemshell / 22665175127
85%

README BADGES
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