Author Topic: Getting error while importing CIF files in builder  (Read 94 times)

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Offline mashru

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Getting error while importing CIF files in builder
« on: October 1, 2020, 05:21 »
Hello
I am encountering an error while importing CIF file in the builder. The error log is below.


Traceback (most recent call last):
  File "C:\Program Files\QuantumATK\QuantumATK-2018.06-SP1-1\Lib\site-packages\AddOns\ConfigurationLoaders\ConfigurationLoaders.py", line 309, in load
    configurations = importCIFFile(filename)
  File "zipdir\NL\IO\CIFFile.py", line 548, in importCIFFile
  File "zipdir\NL\IO\CifHandler\CifHandler.py", line 271, in __init__
  File "zipdir\NL\IO\CifHandler\CifHandler.py", line 314, in ReadCif
CifError:
Cif Format error: Syntax error in input file: last value parsed was 'loop_'
Parser status:
  (@410)  data_name  =  '_refine_special_details'
  (@434)  start_sc_line  =  '\n;\n'
  (@437)  sc_line_of_text  =  'Structure converted from Wien2k struct file, Version 9.1\n'
  (@494)  sc_line_of_text  =  'File Name /home/rashid/WIEN2k/test/test.struct                                            \n'
  (@585)  sc_line_of_text  =  "Title 'BO11Sb8'\n"
  (@601)  end_sc_line  =  ';'
  (@604)  LBLOCK  =  'loop_'
  (@610)  data_name  =  '_symmetry_equiv_pos_as_xyz'
  (@637)  data_value_1  =  'loop_'
  (@643)  data_name  =  '_atom_site_label'

Please help me  to get rid of this problem. Thanks in advance.
« Last Edit: October 2, 2020, 07:59 by mashru »

Offline Anders Blom

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Re: Getting error while importing CIF files in builder
« Reply #1 on: October 2, 2020, 20:40 »
Unfortunately CIF files do not always obey the standards 100% - or there are certain things that can fool the parser. I would try to remove as much "unnecessary" information from the file as possible (comments like that Wien2k line which are not imported anyway) and see if you can get it to import.

But without seeing the file itself, there is not much we can help you with...

Offline mashru

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Re: Getting error while importing CIF files in builder
« Reply #2 on: October 3, 2020, 05:26 »
Dear Anders,
Thnak you very much for your answer. For your convenience I am attaching two files denotes as  1 & 2 The first file (1) got open without any error and when I try to ope the second file (2) I got the error, which I already mentioned in the earlier post. Hope now the problem will be more clear to you.

I uploaded the text file cause .cif extension is not accepted by the forums upload standard.

Offline Anders Blom

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Re: Getting error while importing CIF files in builder
« Reply #3 on: October 5, 2020, 19:24 »
2.txt is not a valid CIF file, or at least a "sloppy" one. It declares the start of a section (_symmetry_equiv_pos_as_xyz) which should contain the symmetry operations, but there are none listed. Removing lines 22 and 23 should solve it, or one can add the same lines 24 and 25 from 1.txt.