Search results

Populate empty EnsembleData instance with numbers and positions

Status: Open.

#118 In grimme-lab/CENSO;

· chselz opened on Jan 7, 2026

Create parser classes

enhancementNew feature or requestNew feature or request

Status: Open.

#110 In grimme-lab/CENSO;

· lmseidler opened on Dec 12, 2025

Re-add multitemp

Status: Open.

#109 In grimme-lab/CENSO;

· lmseidler opened on Dec 11, 2025

CENSO MCP Server

enhancementNew feature or requestNew feature or request

Status: Open.

#107 In grimme-lab/CENSO;

· lukaswittmann opened on Nov 24, 2025

Add UMA MLIP to screening

enhancementNew feature or requestNew feature or request

Status: Open.

#102 In grimme-lab/CENSO;

· lmseidler opened on Oct 22, 2025

Isotopic Abundance in anmr

enhancementNew feature or requestNew feature or request

Status: Open.

#65 In grimme-lab/CENSO;

· ph283804 opened on Nov 12, 2024

Issue with J scaling and Decoupled NMR Spectra

bugSomething isn't workingSomething isn't working

Status: Open.

#53 In grimme-lab/CENSO;

· ph283804 opened on May 18, 2024

Potential ANMR issue - J scaling (-cscal)

bugSomething isn't workingSomething isn't working

Status: Open.

#48 In grimme-lab/CENSO;

· chem001 opened on Feb 28, 2023

EPR mode

enhancementNew feature or requestNew feature or request

Status: Open.

#47 In grimme-lab/CENSO;

· jouteurestaque opened on Feb 15, 2023