stfc / aiidalab-chemshell
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Recent builds

Builds Branch Commit Type Ran Committer Via Coverage
26501054753 main Create Initial Documentation (#14) * Create user documentation for the calculation setup page * Add docs for history page and add screenshots for start, main app and history page * Add some details and reference for AiiDAlab launch * Update sc... push web-flow github
0.21
26500920183 documentation Merge 3aae99e2d into 5626e5e4d Pull #14 web-flow github
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23510414475 main Fix metadata tags for aiidalab plugin categories and expand on description field push BTSpeake github
0.21
23449275797 main Add Zenodo DOI push BTSpeake github
0.21
23448933311 main Update version number in setup.cfg push BTSpeake github
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23448832766 main Fix license key in citation.cff push BTSpeake github
0.21
22674128004 main Structure visualisation with weas (#13) * Update AiiDA database tab to include StructureData entries and streamline viewer creation * Fix SMILES widget to correctly connect to the structure model * Update python package dependencies to include ... push web-flow github
0.21
22674015782 structure_visualisation_with_weas Merge 09e7145c7 into b4f06d4b0 Pull #13 web-flow github
0.21
22672006931 main Vibrational analysis workflow (#12) * Switch optimisation workflow to use new aiida-chemshell optimisation workflow with vibrational analysis * Create node view widget for visualising vibrational frequency table * Create improved viewer for fin... push web-flow github
0.22
22671938939 vibrational_analysis_workflow Merge 07bd8cc1c into f99e2c4cc Pull #12 web-flow github
0.22
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