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NWChem: v6.0 with fixed-width mass-weighted Hessian
Before a fix,
cclib/cclib@110292d
gives
$ ccget --list NWChem/NWChem6.0/dvb_ir_hf.out
Attempting to read NWChem/NWChem6.0/dvb_ir_hf.out
[NWChem NWChem/NWChem6.0/dvb_ir_hf.out ERROR] Encountered error when parsing.
[NWChem NWChem/NWChem6.0/dvb_ir_hf.out ERROR] Last line read: 3 3.97190D-14-2.57643D-15 1.69348D+01
Traceback (most recent call last):
File "/usr/bin/ccget", line 8, in <module>
sys.exit(ccget())
^^^^^^^
File "/usr/lib/python3.12/site-packages/cclib/scripts/ccget.py", line 182, in ccget
data = ccread(filename, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/lib/python3.12/site-packages/cclib/io/ccio.py", line 185, in ccread
return log.parse()
^^^^^^^^^^^
File "/usr/lib/python3.12/site-packages/cclib/parser/logfileparser.py", line 156, in parse
self.extract(self.inputfile, line)
File "/usr/lib/python3.12/site-packages/cclib/parser/nwchemparser.py", line 1158, in extract
vals = [utils.float(x) for x in tokens[1:]]
^^^^^^^^^^^^^^
File "/usr/lib/python3.12/site-packages/cclib/parser/utils.py", line 76, in float
return _BUILTIN_FLOAT(number.replace("D", "E"))
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
ValueError: could not convert string to float: '3.97190E-14-2.57643E-15'1 parent 85cb6d4 commit 7623e02Copy full SHA for 7623e02
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