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MD test data

Status: Open.

#213 In FAIRmat-NFDI/nomad-parser-plugins-simulation;

· JFRudzinski opened on Aug 18, 2026

·  

1.0.0

FHI-aims: electronic_band_gaps annotation has no get_band_gaps transformer (band gap never populated)

electronic parser

enhancementNew feature or requestNew feature or request

Status: Open.

#206 In FAIRmat-NFDI/nomad-parser-plugins-simulation;

· ndaelman-hu opened on Aug 3, 2026

Remove dos.energies_origin population from exciting parser (derived by schema)

Status: Open.

#202 In FAIRmat-NFDI/nomad-parser-plugins-simulation;

· ndaelman-hu opened on Aug 3, 2026

·  

1.0.0

XC mapping items needing verification (exciting 300/408, CRYSTAL LC-WPBE)

electronic parser

Status: Open.

#201 In FAIRmat-NFDI/nomad-parser-plugins-simulation;

· ndaelman-hu opened on Jul 31, 2026

Add default simulation workflow class to trajectory normalizer?

Status: Open.

#197 In FAIRmat-NFDI/nomad-parser-plugins-simulation;

· JFRudzinski opened on Jul 29, 2026

Scientific review: occupation-threshold band gap derivation

Status: Open.

#194 In FAIRmat-NFDI/nomad-parser-plugins-simulation;

· ndaelman-hu opened on Jul 7, 2026

Decide whether exciting GW runs should produce a separate entry

Status: Open.

#193 In FAIRmat-NFDI/nomad-parser-plugins-simulation;

· ndaelman-hu opened on Jul 7, 2026

Extract a dedicated DOSCAR file parser shared with LOBSTER

Status: Open.

#192 In FAIRmat-NFDI/nomad-parser-plugins-simulation;

· ndaelman-hu opened on Jul 7, 2026

Replace VASP XML->OUTCAR electronic-outputs backfill with a mapping-driven source merge

Status: Open.

#191 In FAIRmat-NFDI/nomad-parser-plugins-simulation;

· ndaelman-hu opened on Jul 7, 2026

Mapping-driven population of computed electronic payloads does not reach archive.data (PWSCF fallbacks)

Status: Open.

#190 In FAIRmat-NFDI/nomad-parser-plugins-simulation;

· ndaelman-hu opened on Jul 7, 2026

Replace 0.5 occupation threshold with field-standard band gap calculation

Status: Open.

#184 In FAIRmat-NFDI/nomad-parser-plugins-simulation;

· ndaelman-hu opened on Jun 9, 2026

Patch pacakge security vulnerabilities

bugSomething isn't workingSomething isn't working

dependenciesPull requests that update a dependency filePull requests that update a dependency file

Status: Open.

#168 In FAIRmat-NFDI/nomad-parser-plugins-simulation;

· ndaelman-hu opened on Apr 1, 2026