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mpds-io
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dft_organizer
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Add phonon parsing and calc-type enrichment in AiiDA reporting
- #18
#18
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Add phonon parsing and calc-type enrichment in AiiDA reporting
#18
alinzh
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mpds-io/dft_organizer:master
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Commits on Jul 17, 2026
Classify CRYSTAL calc_type phonon/transport/elastic and enrich summary
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UPD tasks.md
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Add max duration flag
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Commits on Jul 24, 2026
fix FLEUR Seebeck bug, read output_parameters, add --skip-displacement flag
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Add mpds_id, composition_n_atoms, phonon mean/std, robust spglib, strict CSV filter, drop verbose cell/positions
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Commits on Jul 28, 2026
Add default 0.0 temperature for dft calcs
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