Reprocessing tasks
We are performing a thorough reprocessing due to significant changes in the metadata and normalizers. Here is a breakdown of the different issues related to this:
-
Band gap information was moved to it's own separate location that does not require a band structure to be present (#1182 (closed)) -
Check bandgap in GW workflow entries (#1459 (closed)). -
Chemical formulas were refactored: new formula type ( chemical_formula_iupac
) and fixes in the Hill formula and reduced formula creation (#1260 (closed)) -
The subsystem extraction with MatID has been improved. The performance was improved (#1177 (closed)) and subsystem reporting is extended to cover also finite systems (#1427 (closed)) -
Fix inconsistencies in the metainfo names and what is shown by GUI: -
Jacob's ladder vs. xc_functional_type
(#1461 (closed)) -
Dimensionality vs. structural_type
(#1466 (closed)) -
Hybrids vs xc_functional_type=hybrid (#1461 (closed))
-
-
Jacob's ladder: what to store in DFT section and what to store in GW? (#1461 (closed)) -
Add new composition information that contains mass_fraction
andatomic_fraction
(#1409 (closed)) -
Polymorphism support (#1432 (closed)) -
Workflow2 -> Workflow (#1419 (closed)) -
Basis sets (plane wave, lapw) (#1449 (closed)) -
Refactor formula shown in the GUI (#1178 (closed)). -
Change entry_type
andentry_name
for simulations (#1178 (closed)). -
Use the correct timestamp when creating entry hashes (RFC3161ng). Only create timestamp once when published, not after reprocessing? -
Unify reference types (@thchang could check this?) -
Allow processing to read metadata from old archives when reprocessing for a new version (#1460 (closed)).
Trial uploads to reprocess
Classification:
- xmzw_2XqTmiwpN97GkLYlg: Bimetallic surfaces
- U_zHhUjsQA6B3PkqEIAlpA: Nanoparticle surfaces
- PGDcD6BcSdqBuYaa1Mq2Uw: Bulk structures with grain boundaries
BeyondDFT
- WHmwXEBfRUOkfI2ZY2PeCA: Core-level GW data for amorphous carbon (FHI-aims)
- 0ZAxF7XxSQm5T1fLonwbyg: Hybrid functionals and one shot GW calculations of HaPs and PbI2 electronic structure (exciting)
- aUKBqsEOTmq69kFe5R_nOg: OE62 dataset: results of G0W0@PBE0 (vacuum) calculations with def2-QZVP basis set (FHI-aims)
- XtmKXPo1QvKjqUX3I-v_Sg: OE62 dataset: results of G0W0@PBE0 (vacuum) calculations with def2-TZVP basis set (FHI-aims)
- 1eMMOR07QTOUNDXy_7VlkQ: HT & LT (BSE) (exciting)
- mr5PRdbVQUm-d7awz3Q9Uw: Ti-O-10 Simulated XANES
- 6cZnVKTLRIq27IATPtQNmQ: GW100-final