Problem dealing with occupancies including error bar?

[errhernandez]

Dear Laurent,

Thank you for this excellent facility. I have come across a little problem when reading certain .cif files that include errors in parenthesis in occupancies for atoms in the cell using Crystal.from_cif(). I attach one such example. The error I get is this:

crystal = Crystal.from_cif( filename.cif ) # filename.cif = file in the attachment
filename.cif.gz

~/opt/anaconda3/lib/python3.8/site-packages/crystals/crystal.py in from_cif(cls, path, **kwargs)
126 return cls(
127 unitcell=symmetry_expansion(
--> 128 parser.atoms(), parser.symmetry_operators()
129 ),
130 lattice_vectors=parser.lattice_vectors(),

~/opt/anaconda3/lib/python3.8/site-packages/crystals/parsers.py in atoms(self)
702
703 atoms = list()
--> 704 for e, x, y, z, occ in zip(elements, xs, ys, zs, occupancies):
705 coords = np.array(
706 [

ValueError: could not convert string to float: '0.707(2)'

I thought you might like to know about this and I think it should be easy to correct.

Thank you!

Eduardo

[LaurentRDC]

Thank you for your report! I have fixed it and included your CIF file as a test case to ensure this never happens again.

Look out for version 1.3.2, which will include this bug-fix. It will be released today.

[errhernandez]

Thank you for your speedy response. I look forward to the release. Best wishes.

[LaurentRDC]

Release 1.3.2 is live. Please let me know if it works for you

[errhernandez]

I will first thing in the morning. Thank you. Eduardo R. Hernandez Instituto de Ciencia de Materiales de Madrid (ICMM) Consejo Superior de Investigaciones Científicas (CSIC) Campus de Cantoblanco 28049 Madrid tel: +34 91 3348994 email: ***@***.*** http://www.icmm.csic.es/ehernandez

…

On 28 Jun 2021, at 23:08, Laurent P. René de Cotret ***@***.***> wrote: Release 1.3.2 is live. Please let me know if it works for you — You are receiving this because you authored the thread. Reply to this email directly, view it on GitHub <#7 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/ACGSD6ZW3FE4IA7XQNZ3RXDTVDQF5ANCNFSM47OBQKIQ>.

[LaurentRDC]

I'll close this for now but don't hesitate to reopen if the problem persists.