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JohnKendrick / PDielec

PDielec is a Python package for post-processing solid state QM and MM calculations of Infrared Spectra
http://johnkendrick.github.io/PDielec/
MIT License
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VASP 6 OUTCAR issues #2

Open ashleyshieldschem opened 1 year ago

ashleyshieldschem commented 1 year ago

I have installed the latest version of PDielec on both Mac (Conda) and Linux (git) and regardless of using PDGui or preader, I get an error when using a VASP 6.x file (LEPSILON=True). I have also tried to set the phonopy vasp command with the same results. Error regardless is below. Any insight would be greatly appreciated!

preader -program phonopy vasp OUTCAR
  QM program used by Phonopy is:  vasp
  Program is  phonopy
  Eckart is  False
  Neutral is  False
  Mass definition is  average
Traceback (most recent call last):
  File "/home/o9s/anaconda3/bin/preader", line 33, in <module>
    sys.exit(load_entry_point('PDielec==7.1.2', 'console_scripts', 'preader')())
  File "/home/o9s/anaconda3/lib/python3.7/site-packages/PDielec-7.1.2-py3.7.egg/PDielec/preader.py", line 361, in main
  File "/home/o9s/anaconda3/lib/python3.7/multiprocessing/pool.py", line 657, in get
    raise self._value
  File "/home/o9s/anaconda3/lib/python3.7/multiprocessing/pool.py", line 121, in worker
    result = (True, func(*args, **kwds))
  File "/home/o9s/anaconda3/lib/python3.7/multiprocessing/pool.py", line 44, in mapstar
    return list(map(*args))
  File "/home/o9s/anaconda3/lib/python3.7/site-packages/PDielec-7.1.2-py3.7.egg/PDielec/preader.py", line 28, in read_a_file
  File "/home/o9s/anaconda3/lib/python3.7/site-packages/PDielec-7.1.2-py3.7.egg/PDielec/GenericOutputReader.py", line 98, in read_output
  File "/home/o9s/anaconda3/lib/python3.7/site-packages/PDielec-7.1.2-py3.7.egg/PDielec/PhonopyOutputReader.py", line 38, in _read_output_files
  File "/home/o9s/anaconda3/lib/python3.7/site-packages/PDielec-7.1.2-py3.7.egg/PDielec/GenericOutputReader.py", line 98, in read_output
  File "/home/o9s/anaconda3/lib/python3.7/site-packages/PDielec-7.1.2-py3.7.egg/PDielec/VaspOutputReader.py", line 77, in _read_output_files
  File "/home/o9s/anaconda3/lib/python3.7/site-packages/PDielec-7.1.2-py3.7.egg/PDielec/GenericOutputReader.py", line 254, in _read_output_file
  File "/home/o9s/anaconda3/lib/python3.7/site-packages/PDielec-7.1.2-py3.7.egg/PDielec/VaspOutputReader.py", line 299, in _read_lattice_vectors
ValueError: could not convert string to float: 'direct'

PDGUI error is:

Error on reading the output file using read_output(): /home/o9s/Dielec/OUTCAR
JohnKendrick commented 1 year ago

Sorry its taken so long to get back to you on this. We don't have a VASP 6 to test things on. However, if you send me the OUTCAR file and the vasprun.xml file, I will have a look to see if I can fix things.