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ORCA Freq Parser (TS) #818

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Merged
kfir4444 merged 3 commits into from
Jan 11, 2026
Merged

ORCA Freq Parser (TS) #818

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a2ef8f9
Updated orca parser to extract the negative freq for TS
calvinp0 Jan 7, 2026
72a4f8e
Added parser orca neg freq test with example
calvinp0 Jan 7, 2026
e808e8e
Merge branch 'main' into orca_parse_negfrq
calvinp0 Jan 9, 2026
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3 changes: 2 additions & 1 deletion arc/parser/adapters/orca.py
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Original file line number Diff line number Diff line change
Expand Up @@ -139,7 +139,8 @@ def parse_frequencies(self) -> Optional[np.ndarray]:
if len(parts) >= 2 and parts[0].rstrip(':').isdigit():
try:
freq = float(parts[1])
if freq > 0:
# Keep negative freqs (imaginary modes), drop exact zeros (translations/rotations).
if abs(freq) > 0.0:
frequencies.append(freq)
found_freqs = True
except ValueError:
Expand Down
6 changes: 6 additions & 0 deletions arc/parser/parser_test.py
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Expand Up @@ -56,6 +56,7 @@ def test_parse_frequencies(self):
ch2o_path_terachem_output = os.path.join(ARC_PATH, 'arc', 'testing', 'freq', 'formaldehyde_freq_terachem_output.out')
ncc_path_terachem_output = os.path.join(ARC_PATH, 'arc', 'testing', 'freq', 'ethylamine_freq_terachem_output.out')
orca_path = os.path.join(ARC_PATH, 'arc', 'testing', 'freq', 'orca_example_freq.log')
orca_ts_path = os.path.join(ARC_PATH, 'arc', 'testing', 'freq', 'orca_neg_freq_ts.out')
dual_freq_path = os.path.join(ARC_PATH, 'arc', 'testing', 'freq', 'dual_freq_output.out')
co2_xtb_freqs_path = os.path.join(ARC_PATH, 'arc', 'testing', 'freq', 'CO2_xtb.out')
ts_xtb_freqs_path = os.path.join(ARC_PATH, 'arc', 'testing', 'freq', 'TS_NH2+N2H3_xtb.out')
Expand All @@ -72,6 +73,7 @@ def test_parse_frequencies(self):
ch2o_terachem_output_freqs = parser.parse_frequencies(log_file_path=ch2o_path_terachem_output) # TeraChem
ncc_terachem_output_freqs = parser.parse_frequencies(log_file_path=ncc_path_terachem_output) # TeraChem
orca_freqs = parser.parse_frequencies(log_file_path=orca_path) # Orca
orca_ts_freqs = parser.parse_frequencies(log_file_path=orca_ts_path) # Orca TS (imaginary mode)
dual_freqs = parser.parse_frequencies(log_file_path=dual_freq_path) # Gaussian
co2_xtb_freqs = parser.parse_frequencies(log_file_path=co2_xtb_freqs_path)
ts_xtb_freqs = parser.parse_frequencies(log_file_path=ts_xtb_freqs_path)
Expand Down Expand Up @@ -106,6 +108,10 @@ def test_parse_frequencies(self):
3087.60678739, 3447.41720077, 3529.23879182], np.float64))
np.testing.assert_almost_equal(orca_freqs,
np.array([1151.03, 1250.19, 1526.12, 1846.4, 3010.49, 3070.82], np.float64))
np.testing.assert_almost_equal(orca_ts_freqs,
np.array([-1271.62, 9.95, 340.56, 351.84, 723.13, 895.07, 1159.62, 1269.11,
1377.92, 1448.9, 1461.05, 3090.01, 3217.06, 3220.87, 3812.33],
np.float64))
np.testing.assert_almost_equal(dual_freqs,
np.array([-1617.8276, 56.9527, 76.681, 121.4038, 182.1572, 194.9796,
202.4056, 209.9621, 273.506, 342.468, 431.985, 464.0768,
Expand Down
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