Révision 234eefed modules/calculation.py
b/modules/calculation.py | ||
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40 | 40 |
unfinished_calcs.append(conf) |
41 | 41 |
else: |
42 | 42 |
finished_calcs.append(conf) |
43 |
elif code == 'vasp': |
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44 |
out_file_list = glob(f"{run_type}/{conf}/OUTCAR") |
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if len(out_file_list) == 0: |
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unfinished_calcs.append(conf) |
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elif len(out_file_list) > 1: |
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warn_msg = f'There is more than one file matching the {code} ' \ |
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f'pattern for finished calculation (*.out / ' \ |
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f'*-1.restart) in {run_type}/{conf}: ' \ |
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f'{out_file_list}. Skipping directory.' |
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logger.warning(warn_msg) |
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unfinished_calcs.append(conf) |
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else: |
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with open(f"{run_type}/{conf}/OUTCAR", 'rb') as out_fh: |
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if "General timing and accounting" not in tail(out_fh): |
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unfinished_calcs.append(conf) |
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else: |
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finished_calcs.append(conf) |
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else: |
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err_msg = f"Check not implemented for '{code}'." |
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logger.error(err_msg) |
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raise NotImplementedError(err_msg) |
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43 | 64 |
return finished_calcs, unfinished_calcs |
44 | 65 |
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45 | 66 |
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