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parser: Fixed elif statement in parse_normal_mode_displacement - changed bool argument
1 parent 270777f commit a3ff0fb

2 files changed

Lines changed: 6 additions & 2 deletions

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.gitignore

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Original file line numberDiff line numberDiff line change
@@ -52,3 +52,7 @@ timer.dat
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# .vscode
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.vscode
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# files created via testing
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nul
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run.out

arc/parser.py

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -149,7 +149,7 @@ def parse_frequencies(path: str,
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def parse_normal_mode_displacement(path: str,
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software: Optional[str] = None,
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raise_error: bool = True, # TODO: Why is this true? What is it supposed to do?
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raise_error: bool = False, # TODO: Why is this true? What is it supposed to do?
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) -> Tuple[np.ndarray, np.ndarray]:
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"""
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Parse frequencies and normal mode displacement.
@@ -210,7 +210,7 @@ def parse_normal_mode_displacement(path: str,
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parse_normal_mode_disp = True
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elif parse and not line or '-------------------' in line:
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parse = False
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if software == 'qchem':
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elif software == 'qchem':
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number_freqs_per_line = 3
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parse, parse_normal_mode_disp = False, False
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for line in lines + ['']:

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