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Fix splitting of SCF steps when using SIRIUS
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SIRIUS enabled QE produces a slightly different output file. This commit
contains a small fix that enables to split at least the scf steps of a
relaxation, which would otherwise be missing in the trajectory.
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t-reents committed Jun 7, 2024
1 parent fd6e792 commit 9517511
Showing 1 changed file with 4 additions and 1 deletion.
5 changes: 4 additions & 1 deletion src/aiida_quantumespresso/parsers/parse_raw/pw.py
Original file line number Diff line number Diff line change
Expand Up @@ -512,7 +512,10 @@ def parse_stdout(stdout, input_parameters, parser_options=None, parsed_xml=None,
# (cell, initial positions, kpoints, ...) and I skip them.
# In case, parse for them before this point.
# Put everything in a trajectory_data dictionary
relax_steps = stdout.split('Self-consistent Calculation')[1:]
if 'Self-consistent Calculation' in stdout:
relax_steps = stdout.split('Self-consistent Calculation')[1:]
elif 'running SCF ground state' in stdout: # SIRIUS
relax_steps = stdout.split('running SCF ground state')[1:]
relax_steps = [i.split('\n') for i in relax_steps]

# now I create a bunch of arrays for every step.
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