Assemble modelCIF - DUMMY implementation without touching workflow wiring#617

Draft

keiran-rowell-unsw wants to merge 48 commits into

nf-core:devfrom

Australian-Structural-Biology-Computing:assemble_modelcif

Commits on Apr 14, 2026

Templated script to populate a modelCIF file
keiran-rowell-unsw
committed

Commits on Apr 21, 2026

Commits on May 4, 2026

Justify model.AbInitioModel()
keiran-rowell-unsw
committed

Commits on May 14, 2026

Commits on May 15, 2026

Commits on May 18, 2026

Commits on May 20, 2026

Commence modelCIF .protocol() population using a DUMMY_SOFTWARE_DETAILS file with mode
keiran-rowell-unsw
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Currently passes dummy sw to a JSON-like .mmcif file. Make into modelCIF spec next push
keiran-rowell-unsw
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sw entries now meld with the dummy stucture file, and seem to populate true modelCIF entries
keiran-rowell-unsw
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assemble_modelcif now up to spec
keiran-rowell-unsw
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Add minimal entity and ModelArchive step classes into the DUMMY_MODELCIF that has 20 residues to match metrics DUMMY
keiran-rowell-unsw
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modelCIF test suite passes and snapshots updated
keiran-rowell-unsw
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fix linting
keiran-rowell-unsw
committed

Commits on May 25, 2026