Reading in CIFs is not sufficiently robust

Andrew Rosen · Feb 10, 2020, 8:28 PM

I am using the Crystal Creator element, and unfortunately reading in CIFs is not particularly robust. I have attached 4 CIFs here. It can read in 1.cif but not 2.cif, 3.cif, or 4.cif despite all being valid CIFs. The CIF format is very flexible, but SAMSON should be able to support all valid CIF formats. The Atomic Simulation Environment, VESTA, and several other tools read these CIFs in without an issue. Please note I have renamed them as .py to allow uploading.
1.py
2.py
3.py
4.py

DmitriyMarin · Feb 10, 2020, 9:17 PM

Thanks, @Andrew-1 for reporting this! We will check.

DmitriyMarin · Feb 11, 2020, 3:18 PM

Dear @Andrew-1 ,
Thank you again for reporting the issue. We have fixed the CIF importer in the Crystal Creator Element, it should automatically update for you once you launch SAMSON.

Andrew Rosen · Feb 14, 2020, 7:49 PM

Thanks @DmitriyMarin! I can confirm the bug has been fixed! As a follow-up question: is there a way to export CIFs from SAMSON? More specifically, I read in a CIF, made some modifications, and am hoping to save it as a new CIF.

DmitriyMarin · Feb 14, 2020, 8:55 PM

Dear @Andrew-Rosen ,
As for now, it is not possible to save in the CIF format in SAMSON. But, it is in our plans to implement a CIF exporter.

Andrew Rosen · Feb 15, 2020, 12:42 AM

@DmitriyMarin:
Thanks for the information. I look forward to such a feature in the future such that CIFs can be edited using SAMSON's nice user interface.

DmitriyMarin · Feb 15, 2020, 9:53 AM

@Andrew-Rosen ,
If you have any other feature requests or suggestions, please, do not hesitate to contact us via this Forum (SAMSON > Feature requests), e-mail, or the Feedback form within SAMSON.