I am trying to read ORCA 6.1 files with cclib installed from the master branch and I get this error:
[ORCA ch4-oh_bp04-2_ccsdt-tvz_opt-ts.out ERROR] Encountered error when parsing.
[ORCA ch4-oh_bp04-2_ccsdt-tvz_opt-ts.out ERROR] Last line read: Singles norm <S|S>**1/2 ... 0.074499160 ( 0.028751503, 0.045747658)
Traceback (most recent call last):
File "<python-input-2>", line 1, in <module>
data = parser.parse()
File "/home/hgeindre/Bubbles/TSs/CH4-OH/cclib-tests/lib/python3.13/site-packages/cclib/parser/logfileparser.py", line 162, in parse
self.extract(self.inputfile, line)
~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^
File "/home/hgeindre/Bubbles/TSs/CH4-OH/cclib-tests/lib/python3.13/site-packages/cclib/parser/orcaparser.py", line 777, in extract
assert line[:23] == "Singles Norm <S|S>**1/2"
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
AssertionError
My calculation is an optts numfreq in ccsd(t).
Hi,
I am trying to read ORCA 6.1 files with cclib installed from the master branch and I get this error:
My calculation is an optts numfreq in ccsd(t).
ch4-oh_bp04-2_ccsdt-tvz_opt-ts.txt