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Bug fix in parsing coordinates from ORCA log files #17

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Bug fix in parsing coordinates from ORCA log files #17

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6dad9dd
Fixed input coordinate parser in ORCA log files
craabreu Sep 28, 2025
3218dd1
Improved regular expression
craabreu Sep 28, 2025
60b071d
Added test logfiles that fails with the old regex
craabreu Sep 28, 2025
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2 changes: 1 addition & 1 deletion fastlogfileparser/orca/utils/regexes.py
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Original file line number Diff line number Diff line change
Expand Up @@ -7,7 +7,7 @@
# charge and multiplicity (also in the input file section)

DATA = {
"input_coordinates": r"\|[ \d]{3}>.\w{1,2}[ ]{2,3}([\s+\d+\s+\d+\s+-?\d+\.\d+\s+-?\d+\.\d+\s+-?\d+\.\d+]+)\n",
"input_coordinates": r"\|[ \d]{3}>.\w{1,2}((?:\s+-?\d+\.\d+){3})\n",
"energy": r"FINAL SINGLE POINT ENERGY\s+(-?\d+.\d+)\n",
"charge_and_multiplicity": r"...> \* xyz (-?\d) (\d)\n",
"dipole_au": r"Magnitude \(a.u.\) :\s+(-?\d+.\d+)\n",
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34 changes: 34 additions & 0 deletions test/orca_test.py
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Expand Up @@ -79,3 +79,37 @@ def test_fast_orca_logfile_parser_dlpno():
[1.645021, 1.795278, -0.262281],
]
assert result.t1_diagnostic == 0.020468528

file = os.path.join(os.path.dirname(__file__), "data", "new0.log")
(result,) = fast_orca_logfile_parser(file)
assert result.route_section == "uHF UNO DLPNO-CCSD(T)-F12D cc-pvtz-f12 def2/J cc-pvqz/c cc-pvqz-f12-cabs RIJCOSX NormalSCF NormalPNO"
assert result.run_time == 2487.0
assert result.charge_and_multiplicity == [0, 2]
assert result.dipole_au == 1.2223
assert result.input_coordinates == [
[3.168756, 0.617416, 0.838343],
[3.342538, -0.171879, -0.273373],
[3.231292, 1.52192, 0.496184],
[-0.353131, 2.159183, -0.274323],
[-1.383522, 1.260144, 0.210082],
[-1.906832, 0.315325, -0.774906],
[-1.015519, -0.14966, 0.327211],
[-2.194255, -0.839194, 1.024401],
[-3.117528, -0.362224, -0.138892],
[0.395569, -0.625623, 0.323837],
[0.784995, -1.897751, -0.325493],
[1.104734, -0.625515, -0.941397],
[-0.830015, 3.090032, -0.614811],
[0.256545, 1.755537, -1.104269],
[0.324377, 2.412603, 0.555524],
[-1.67445, 0.440579, -1.835674],
[-2.086192, -1.932501, 1.058548],
[-2.424313, -0.45513, 2.028426],
[-3.508643, -1.197417, -0.736345],
[-3.938058, 0.317744, 0.131875],
[1.003453, -0.303868, 1.182447],
[1.623734, -2.464501, 0.091067],
[0.034747, -2.493109, -0.857952],
[2.288893, -0.298935, -0.766574]
]
assert result.t1_diagnostic == 0.017765837
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