[cclib-users] Problem with ADF output

[Felix P. <fel...@un...>]

Dear cclib team,

I wanted to forward you an ADF output file from a TheoDORE user. It 
seems that this file is not properly parsed by cclib. Using the newest 
cclib version from github and python3:

ccget etoscs 166-tddft-0.31-new.out

Attempting to read 166-tddft-0.31-new.out
Traceback (most recent call last):
   File 
"/user/plasserf/programs/cclib/GIT-standalone/src/scripts/ccget", line 
180, in <module>
     ccget()
   File 
"/user/plasserf/programs/cclib/GIT-standalone/src/scripts/ccget", line 
153, in ccget
     data = ccread(filename, **kwargs)
   File 
"/user/plasserf/programs/cclib/GIT-standalone/build/lib/cclib/parser/ccio.py", 
line 107, in ccread
     return log.parse()
   File 
"/user/plasserf/programs/cclib/GIT-standalone/build/lib/cclib/parser/logfileparser.py", 
line 309, in parse
     self.extract(inputfile, line)
   File 
"/user/plasserf/programs/cclib/GIT-standalone/build/lib/cclib/parser/adfparser.py", 
line 141, in extract
     line = inputfile.next()
   File 
"/user/plasserf/programs/cclib/GIT-standalone/build/lib/cclib/parser/logfileparser.py", 
line 101, in next
     line = next(self.src)
StopIteration

I looked at the code. The problematic part seems to be in adfparser.py

         # In ADF 2014.01, there are (INPUT FILE) messages, so we need 
to use just
         # the lines that start with 'Create' and run until the title or 
something
         # else we are sure is is the calculation proper. It would be 
good to combine
         # this with the previous block, if possible.
         if line[:6] == "Create":
             while line[:5] != "title":
                 line = inputfile.next()

This loop runs until the end of the file.

The ADF output file can be downloaded here:

https://sourceforge.net/p/theodore-qc/discussion/bugs_questions/thread/6b353080/8710/attachment/adf.tgz

Thanks,
Felix

-- 
Felix Plasser
Institute for Theoretical Chemistry
University of Vienna
Währingerstr. 17/404
1090 Wien
fel...@un...
http://homepage.univie.ac.at/felix.plasser/
Tel.: +43-1-4277-52757