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In SphinxLogParser, the get_fermi() function is currently searching for the wrong pattern. The correct pattern should be pattern = r"Fermi energy:\s+(-?\d+\.\d+)\s+eV".
It would be beneficial to enhance the convergence_check() function by providing more informative print statements that suggest potential actions to take.
There appears to be a warning missing in the set_empty_states() function if the user input is significantly below the default value. Furthermore, there is an inconsistency in the documentation and default value for non-magnetic calculations. In load_default_groups. For the non-magnetic calculation there should be a 0.5 missing for empty states.
Spin detection in log file is better determined with presence of "Spin moment:" in log file.
In SphinxLogParser, the
get_fermi()
function is currently searching for the wrong pattern. The correct pattern should bepattern = r"Fermi energy:\s+(-?\d+\.\d+)\s+eV"
.It would be beneficial to enhance the
convergence_check()
function by providing more informative print statements that suggest potential actions to take.There appears to be a warning missing in the
set_empty_states()
function if the user input is significantly below the default value. Furthermore, there is an inconsistency in the documentation and default value for non-magnetic calculations. In load_default_groups. For the non-magnetic calculation there should be a 0.5 missing for empty states.Spin detection in log file is better determined with presence of "Spin moment:" in log file.
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