stfc / aiidalab-chemshell / 28802834021

Builds Branch Commit Type Ran Committer Via Coverage
28802834021 main Migrate to alc aiidalab widgets (#23) push web-flow github pending completion
28802596886 migrate_to_alc_aiidalab_widgets Merge d66cc8ae8 into d3cfbb0af Pull #23 web-flow github
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28788506228 main Neb workflow (#22) push web-flow github
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28788381145 neb_workflow Merge e34bf3426 into 5e59a5773 Pull #22 web-flow github
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28581713786 main Bump app version bundled with docker containers push BTSpeake github
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28580958603 main Bump version for release with minor fixes to be compatible with installing via AiiDAlab app registry push BTSpeake github
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28580889164 main Update to "full" docker container to remove unnecessary setup steps and pull the correct latest version of intel OneAPI compilers push BTSpeake github
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28514266236 main Fix base docker container to match correct AiiDAlab app folder structure push BTSpeake github
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28373196214 main Update CITATION.cff push BTSpeake github
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28183096831 main Bump version push BTSpeake github
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28183029795 main Additional and improved workflow tabs (#15) Introduces single point and atomistic energy calculation workflows and adds the ability to show/hide advanced options within the UI for each workflow. push web-flow github
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28182711910 atomic_energy_workflow Merge fdcf967f8 into 85ec603e7 Pull #15 web-flow github
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28182423617 atomic_energy_workflow Merge 81d7cbbd2 into 85ec603e7 Pull #15 web-flow github
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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
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26500920183 documentation Merge 3aae99e2d into 5626e5e4d Pull #14 web-flow github
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