Package Details: cif2cell 2.1.0-1

Git Clone URL: https://aur.archlinux.org/cif2cell.git (read-only, click to copy)
Package Base: cif2cell
Description: A command-line tool to generate the geometrical setup for various electronic structure codes from a CIF format file.
Upstream URL: https://cif2cell.sourceforge.io/
Keywords: Crystallography DFT Science
Licenses: GPLv3
Submitter: corvus_albus
Maintainer: None
Last Packager: micwoj92
Votes: 0
Popularity: 0.000000
First Submitted: 2020-06-06 18:18 (UTC)
Last Updated: 2025-06-24 22:07 (UTC)

Latest Comments

micwoj92 commented on 2025-11-12 19:24 (UTC)

Actually it was missing build step in python-pycifrw. After applying fix it works:

$ cif2cell 9008566.cif -p quantum-espresso -o basic.in
***Warning : Site occupancies not found, assuming all occupancies = 1.

content of basic.in:

#************************************************************************************
#*                   Generated by cif2cell 2.1.0 2025-11-12 20:22                   *
#*  T. Bjorkman, Comp. Phys. Commun. 182, 1183-1186 (2011). Please cite generously. *
#*                                                                                  *
#*                                 None   (Silicon)                                 *
#*               Wyckoff, R. W. G., Crystal Structures 1, 7-83 (1963)               *
#************************************************************************************

&SYSTEM
  ibrav = 0
  A =    5.43070
  nat = 2
  ntyp = 1
/
CELL_PARAMETERS {alat}
  0.500000000000000   0.500000000000000   0.000000000000000 
  0.500000000000000   0.000000000000000   0.500000000000000 
  0.000000000000000   0.500000000000000   0.500000000000000 
ATOMIC_SPECIES
  Si   28.08500  Si_PSEUDO
ATOMIC_POSITIONS {crystal}
Si   0.000000000000000   0.000000000000000   0.000000000000000 
Si   0.250000000000000   0.250000000000000   0.250000000000000 

micwoj92 commented on 2025-11-07 21:57 (UTC)

When installing with pip it installs PyCifRW version 4.4.x. Where if you install this package it installs PyCifRW 5.0.1.

It seems that it is not compatible with version 5. I've opened upstream issue: https://github.com/torbjornbjorkman/cif2cell/issues/47

orchasi commented on 2025-11-06 14:28 (UTC)

I'm getting this error when running aur cif2cell but not the case when installed from pip, below is the output for the input file http://www.crystallography.net/cod/9008566.cif

$ cif2cell 9008566.cif -p quantum-espresso -o basic.in
No module named 'CifFile.YappsStarParser_1_1'
***Error: could not read 9008566.cif.
Something may be wrong with the CIF file, you can check it with the free IUCr CIF valitation tool at http://checkcif.iucr.org/
***Error: could not read 9008566.cif.
Something may be wrong with the CIF file, you can check it with the free IUCr CIF valitation tool at http://checkcif.iucr.org/
Traceback (most recent call last):
  File "/usr/bin/cif2cell", line 350, in <module>
    cf = CifFile.ReadCif(cif_file,grammar=cif_grammar)
  File "/usr/lib/python3.13/site-packages/CifFile/CifFile_module.py", line 4805, in ReadCif
    return StarFile.ReadStar(filename, prepared=finalcif, grammar=grammar, scantype=scantype,
           ~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
                  permissive = permissive)
                  ^^^^^^^^^^^^^^^^^^^^^^^^
  File "/usr/lib/python3.13/site-packages/CifFile/StarFile.py", line 3237, in ReadStar
    proto_star, result = ReadStarWithError(*args, **kwargs)
                         ~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^
  File "/usr/lib/python3.13/site-packages/CifFile/StarFile.py", line 3103, in ReadStarWithError
    import CifFile.YappsStarParser_1_1 as Y11
ModuleNotFoundError: No module named 'CifFile.YappsStarParser_1_1'

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
  File "/usr/bin/cif2cell", line 386, in <module>
    sys.stderr.write(e1.value+"\n")
                     ^^^^^^^^
AttributeError: 'ModuleNotFoundError' object has no attribute 'value'

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
  File "/usr/bin/cif2cell", line 396, in <module>
    sys.stderr.write(er2.value+"\n")
                     ^^^^^^^^^
AttributeError: 'AttributeError' object has no attribute 'value'