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ORCA excited state optimization logfiles sometimes raise AttributeError: 'numpy.ndarray' object has no attribute 'append'

See original GitHub issue

I just found a strange error with an excited state optimization when calling ccobj.parse():

[ORCA last/porphine.out INFO] Creating attribute metadata: {}
[ORCA last/porphine.out INFO] Creating attribute charge: 0
[ORCA last/porphine.out INFO] Creating attribute geotargets[]
[ORCA last/porphine.out INFO] Creating attribute natom: 38
[ORCA last/porphine.out INFO] Creating attribute atomnos[]
[ORCA last/porphine.out INFO] Creating attribute atomcoords[]
[ORCA last/porphine.out INFO] Creating attribute atommasses[]
[ORCA last/porphine.out INFO] Creating attribute gbasis[]
[ORCA last/porphine.out INFO] Creating attribute nbasis: 498
[ORCA last/porphine.out INFO] Creating attribute mult: 1
[ORCA last/porphine.out INFO] Creating attribute scfvalues[]
[ORCA last/porphine.out INFO] Creating attribute scfenergies[]
[ORCA last/porphine.out INFO] Creating attribute scftargets[]
[ORCA last/porphine.out INFO] Creating attribute moenergies[]
[ORCA last/porphine.out INFO] Creating attribute homos[]
[ORCA last/porphine.out INFO] Creating attribute aonames[]
[ORCA last/porphine.out INFO] Creating attribute atombasis[]
[ORCA last/porphine.out INFO] Creating attribute mocoeffs[]
[ORCA last/porphine.out INFO] Creating attribute atomcharges: {}
[ORCA last/porphine.out INFO] Creating attribute etsecs[]
[ORCA last/porphine.out INFO] Creating attribute etenergies[]
[ORCA last/porphine.out INFO] Creating attribute etsyms[]
[ORCA last/porphine.out INFO] Creating attribute transprop: {}
[ORCA last/porphine.out INFO] Creating attribute etoscs[]
[ORCA last/porphine.out INFO] Creating attribute etrotats[]
[ORCA last/porphine.out INFO] Creating attribute grads[]
[ORCA last/porphine.out INFO] Creating attribute geovalues[]
Traceback (most recent call last):
  File "/usr/local/bin/noivibs", line 11, in <module>
    load_entry_point('pyrrole', 'console_scripts', 'noivibs')()
  File "/mnt/Files/Dropbox/Dropbox/pyrrole/pyrrole/scripts/noivibs.py", line 30, in cli
    mol = read_cclib(path)
  File "/mnt/Files/Dropbox/Dropbox/pyrrole/pyrrole/atoms.py", line 1765, in read_cclib
    ccdata = ccobj.parse()
  File "/mnt/Files/Dropbox/Dropbox/cclib/cclib/parser/logfileparser.py", line 329, in parse
    self.extract(inputfile, line)
  File "/mnt/Files/Dropbox/Dropbox/cclib/cclib/parser/orcaparser.py", line 776, in extract
    self.etenergies.append(float(broken[-2]))
AttributeError: 'numpy.ndarray' object has no attribute 'append'

The logfile is attached (logfile.zip). Any clues?

Issue Analytics

State:
Created 4 years ago
Comments:5 (5 by maintainers)

Top GitHub Comments

1reaction

langnercommented, May 23, 2019

In that case #741 should help.

1reaction

langnercommented, May 23, 2019

Confirmed on master.

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