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steabert / molpy

Molcas wavefunction assistent
GNU General Public License v2.0
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Error with Molden file #5

Closed felixplasser closed 8 years ago

felixplasser commented 8 years ago

Hi, I was just testing out the penny program with the attached file molcas.rasscf.h5.zip

Creating an fchk file works. But when I type:

penny molcas.rasscf.h5 -c molden

I get

Traceback (most recent call last):
  File "/usr/local/bin/penny", line 331, in <module>
    driver()
  File "/usr/local/bin/penny", line 285, in driver
    f.write(wfn)
  File "/usr/local/lib/python3.4/dist-packages/molpy/molden.py", line 46, in write
    mulliken_charges = wfn.mulliken()
AttributeError: 'Wavefunction' object has no attribute 'mulliken'

I am using the newest version from GIT: [37070741353d55b4b23acebbf435df4783a6469b]

-Felix