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[Bug]: <code>QHACalc</code> does not work with <code>relax_structure=False</code> and an <code>Atoms</code> object as input

bugSomething isn't workingSomething isn't working

Status: Open.

#152 In materialyzeai/matcalc;

· Andrew-S-Rosen opened on Mar 3, 2026

[Feature Request]: More user-friendly defaults for <code>PhononCalc</code>

Status: Open.

#151 In materialyzeai/matcalc;

· Andrew-S-Rosen opened on Mar 3, 2026

[Bug]: The QHACalc temperatures and Gibbs free energies are not the same length

bugSomething isn't workingSomething isn't working

Status: Open.

#150 In materialyzeai/matcalc;

· Andrew-S-Rosen opened on Mar 2, 2026

[Feature Request]: Return frequencies in phonon calculations

Status: Open.

#138 In materialyzeai/matcalc;

· Andrew-S-Rosen opened on Jan 18, 2026

Unclear why <code>np.transpose</code> is being called on a <code>list</code>

Status: Open.

#130 In materialyzeai/matcalc;

· Andrew-S-Rosen opened on Dec 22, 2025

[Feature Request]: Universal calculators need to be explicit on the model

Status: Open.

#120 In materialyzeai/matcalc;

· shyuep opened on Nov 18, 2025

[Feature Request]: units

Status: Open.

#85 In materialyzeai/matcalc;

· computron opened on Aug 1, 2025

[Bug]: Inconsistent Return Types in RelaxCalc

bugSomething isn't workingSomething isn't working

relaxRelaxCalc relatedRelaxCalc related

Status: Open.

#63 In materialyzeai/matcalc;

· atulcthakur opened on Apr 2, 2025