Hi Stefan,
Hmm, it looks like the pymatgen CIF parser is having a hard time with that
file.
I'll investigate...
On Mon, Aug 14, 2023 at 10:12 AM Mangold, Stefan (IPS) <
stefan.mang...@kit.edu> wrote:
> Dear all,
>
> i have another set of cif files, which also don't work on larch. They work
>
Thanks for the support, will do the quick fix to proceed with my work, Thanks
for the fast feedback.
Am 09.08.2023 um 20:17 schrieb Matt Newville :
Hi Stefan,
OK, yes I see that too. I have this fixed in the code. For a quick
workaround, changing
_chemical_name_common 'Bismuth potassium
Hi Stefan,
OK, yes I see that too. I have this fixed in the code. For a quick
workaround, changing
_chemical_name_common 'Bismuth potassium (2/1)'
to
_chemical_name_common 'Bismuth potassium'
will fix the problem.
On Wed, Aug 9, 2023 at 11:25 AM Mangold, Stefan (IPS) <
Am 09.08.2023 um 17:17 schrieb Matt Newville
mailto:newvi...@cars.uchicago.edu>>:
Hi Stefan,
Can you send a CIF file that is not working? I tried the one for BiK3 from the
built-in AmMin database, and it worked for me. But, for sure it is possible to
come up with a CIF file that doesn't
Hi Stefan,
Can you send a CIF file that is not working? I tried the one for BiK3 from
the built-in AmMin database, and it worked for me. But, for sure it is
possible to come up with a CIF file that doesn't work! They are
surprisingly tricky.
On Wed, Aug 9, 2023 at 9:51 AM Mangold, Stefan (IPS)
calculations are done on a Macbook-Air with the current uptodate OS.
best regards
Stefan
> Am 09.08.2023 um 16:51 schrieb Mangold, Stefan (IPS) :
>
> Dear all,
>
> i have some cif files, which doesn’t work on larch. One example is KBi2,
> which works well on Artmenis with feff6. The same
