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Feature Request: Add Convergence Criterion for Monte Carlo Sampling

Status: Open.

#22 In mcaroba/turbogap;

· lixunhuan1899 opened on Nov 6, 2025

Crash when missing <code>n_mc_mu</code> keyword in input file

Status: Open.

#17 In mcaroba/turbogap;

· max-veit opened on Sep 11, 2024

Implement or add a testing framework

Status: Open.

#16 In mcaroba/turbogap;

· max-veit opened on Jul 22, 2024

convergence when fix_atoms set

Status: Open.

#14 In mcaroba/turbogap;

· janklinux opened on May 7, 2024

additional information from init.xyz lost in MD run

Status: Open.

#8 In mcaroba/turbogap;

· richardjana opened on Jun 13, 2023

Hamiltonian-MC MD moves don't perform any MD steps

Status: Open.

#7 In mcaroba/turbogap;

· mcaroba opened on Jun 10, 2023

Path to gap_files is not added in new make_gap_files.py

Status: Open.

#4 In mcaroba/turbogap;

· Rinochek opened on Mar 25, 2022

New make_gap.py generates only one Hirshfeld alphase

Status: Open.

#3 In mcaroba/turbogap;

· Rinochek opened on Mar 25, 2022