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Potential AtmoSpec users

Status: Open.

#266 In ispg-group/aiidalab-ispg;

· danielhollas opened on Mar 9, 2026

AtmoSpec does not support ORCA 6.x

documentationImprovements or additions to documentationImprovements or additions to documentation

Status: Open.

#264 In ispg-group/aiidalab-ispg;

· theGOTOguy opened on Jan 10, 2026

Conformer deduplication

featureNew feature or enhancementNew feature or enhancement

Status: Open.

Feature

#263 In ispg-group/aiidalab-ispg;

· danielhollas opened on Nov 25, 2025

Automatic backup of atmospec server

Status: Open.

#260 In ispg-group/aiidalab-ispg;

· danielhollas opened on Sep 2, 2025

Bug report: Application crashed with InvalidRequestError after submission

automated-reportBugs reported by users when app crashesBugs reported by users when app crashes

bugSomething isn't workingSomething isn't working

Status: Open.

#258 In ispg-group/aiidalab-ispg;

· danielhollas opened on Jun 20, 2025

New rdkit version breaks smiles widget

Status: Open.

#256 In ispg-group/aiidalab-ispg;

· danielhollas opened on Jun 15, 2025

Application crashes when uploading an unknown structure format

bugSomething isn't workingSomething isn't working

Status: Open.

#254 In ispg-group/aiidalab-ispg;

· danielhollas opened on Mar 19, 2025

Show definition of the standardized solar fluxes

EnhancementImprovements to existing functionalityImprovements to existing functionality

Status: Open.

#251 In ispg-group/aiidalab-ispg;

· danielhollas opened on Sep 13, 2024

Support InChi as input for conformer generation

Status: Open.

#250 In ispg-group/aiidalab-ispg;

· danielhollas opened on Sep 11, 2024

Bug report: Application crashed with InvalidRequestError

automated-reportBugs reported by users when app crashesBugs reported by users when app crashes

bugSomething isn't workingSomething isn't working

Status: Open.

#248 In ispg-group/aiidalab-ispg;

· danielhollas opened on Aug 18, 2024

Ignore imaginary frequencies with low absolute values

EnhancementImprovements to existing functionalityImprovements to existing functionality

Status: Open.

#247 In ispg-group/aiidalab-ispg;

· danielhollas opened on Aug 5, 2024

Improve copy of the UV/vis Spectrum subheader

Status: Open.

#246 In ispg-group/aiidalab-ispg;

· danielhollas opened on Jul 30, 2024