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Sphinx job parsing issues #1552

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skatnagallu opened this issue Sep 4, 2024 · 0 comments · May be fixed by #1556
Closed

Sphinx job parsing issues #1552

skatnagallu opened this issue Sep 4, 2024 · 0 comments · May be fixed by #1556
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@skatnagallu
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skatnagallu commented Sep 4, 2024

  1. 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".

  2. It would be beneficial to enhance the convergence_check() function by providing more informative print statements that suggest potential actions to take.

  3. 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.

  4. Spin detection in log file is better determined with presence of "Spin moment:" in log file.

def spin_enabled(self):
    return len(re.findall("Spin moment:", self.log_file)) > 0
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