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Improve handling of configuration

Status: Open.

#16 In matterhorn103/easyxtb;

· matterhorn103 opened on Feb 20, 2025

Save all steps of <code>smartopt</code> runs

enhancementNew feature or requestNew feature or request

Status: Open.

#14 In matterhorn103/easyxtb;

· matterhorn103 opened on Jan 23, 2025

Support creation of a <code>Geometry</code> from an RDKit molecule

Status: Open.

#12 In matterhorn103/easyxtb;

· matterhorn103 opened on Jan 22, 2025

Check other common locations for binaries

enhancementNew feature or requestNew feature or request

Status: Open.

#6 In matterhorn103/easyxtb;

· matterhorn103 opened on Jan 21, 2025

Document attributes of <code>Calculation</code>

documentationImprovements or additions to documentationImprovements or additions to documentation

Status: Open.

#4 In matterhorn103/easyxtb;

· matterhorn103 opened on Jan 16, 2025

Optimizations should be checked for convergence

Status: Open.

#11 In matterhorn103/easyxtb;

· matterhorn103 opened on Dec 11, 2024

Add global setting for archiving calculation results?

enhancementNew feature or requestNew feature or request

Status: Open.

#13 In matterhorn103/easyxtb;

· matterhorn103 opened on Oct 21, 2024

Support use of Turbomole geometry files

enhancementNew feature or requestNew feature or request

Status: Open.

#15 In matterhorn103/easyxtb;

· matterhorn103 opened on Oct 17, 2024

Consider making use of xtb's <code>--json</code> flag

Status: Open.

#10 In matterhorn103/easyxtb;

· matterhorn103 opened on Mar 4, 2024