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Support reading and writing initial_charge and initial_moment for FHI-aims geometry.in format

Status: Open.

#119 In grimme-lab/mctc-lib;

· awvwgk opened on Jul 17, 2026

Doc building not exposed in cmake build path

Status: Open.

#118 In grimme-lab/mctc-lib;

· LecrisUT opened on Jun 30, 2026

Support extxyz format

enhancementNew feature or requestNew feature or request

Status: Open.

#116 In grimme-lab/mctc-lib;

· awvwgk opened on Jun 13, 2026

Add Wigner-Seitz cell as a property of the mol class

Status: Open.

#110 In grimme-lab/mctc-lib;

· lmseidler opened on May 20, 2026

Add cif as compatible input format

enhancementNew feature or requestNew feature or request

Status: Open.

#100 In grimme-lab/mctc-lib;

· lmseidler opened on Sep 18, 2025

[Request for comments] Publish in JOSS?

Status: Open.

#91 In grimme-lab/mctc-lib;

· awvwgk opened on May 18, 2025

Validate mol/sdf in V3K version

bugSomething isn't workingSomething isn't working

Status: Open.

#47 In grimme-lab/mctc-lib;

· awvwgk opened on Jun 13, 2022

Store arbitrary data associated with structure type

enhancementNew feature or requestNew feature or request

Status: Open.

#38 In grimme-lab/mctc-lib;

· awvwgk opened on Feb 27, 2022

Support more general reader

enhancementNew feature or requestNew feature or request

Status: Open.

#36 In grimme-lab/mctc-lib;

· awvwgk opened on Feb 26, 2022