Is able to use cif file to generate ucf file?

[xbunax]

Is able to use cif file to generate ucf file？

• sometimes we need to write the ucf manually, it's very easy to make mistake.
• If the lattice become complex , writing ucf manually is very painful.
• We can use material project api to get cif file easily and it's possible to use cif file to generate ucf file https://github.com/xbunax/vampire_code.git this is the demo that I write which is writen by python and pymatgen package and this demo can use cif file to generate cif file.

I wish this feature can be taken into consideration, thanks.

[richard-evans]

Hi, thanks for this! I am happy to accept this as a contribution in the utilities folder. Would you possibly be able to amend the comments to English please, just to make things a bit clearer for the international user base. Thanks again, Richard.

[xbunax]

Hi, thanks for this! I am happy to accept this as a contribution in the utilities folder. Would you possibly be able to amend the comments to English please, just to make things a bit clearer for the international user base. Thanks again, Richard.

Thanks, this demo still has some bugs. I will complete this demo later. I have push the english README to the repo.

[xbunax]

Hi, thanks for this! I am happy to accept this as a contribution in the utilities folder. Would you possibly be able to amend the comments to English please, just to make things a bit clearer for the international user base. Thanks again, Richard.

Thanks, this demo still has some bugs. I will complete this demo later. I have push the english README to the repo.

I find that pymatgen has too many breaking changes, I need to refactor my code sadly.

[xbunax]

Hi, thanks for this! I am happy to accept this as a contribution in the utilities folder. Would you possibly be able to amend the comments to English please, just to make things a bit clearer for the international user base. Thanks again, Richard.

I finish this demo cif2ucf . I have tested Mn2Au.cif to generate Mn2Au.ucf and calculate curie point.
However, I still need more test. If can provide more test demo , I will be gratefully.

[richard-evans]

Hi - yes indeed - does it work for Fe2O3?

…

On 15 Mar 2024, at 12:49, xbunax ***@***.***> wrote: Hi, thanks for this! I am happy to accept this as a contribution in the utilities folder. Would you possibly be able to amend the comments to English please, just to make things a bit clearer for the international user base. Thanks again, Richard. I finish this demo cif2ucf <https://github.com/xbunax/cif2ucf.git> . I have tested Mn2Au.cif to generate Mn2Au.ucf and calculate curie point. However, I still need more test. If can provide more test demo , I will be gratefully. — Reply to this email directly, view it on GitHub <#106 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AAS75PFOWLKGDZWJBDURRZLYYLU7DAVCNFSM6AAAAABETUALHKVHI2DSMVQWIX3LMV43OSLTON2WKQ3PNVWWK3TUHMYTSOJZGU4TQMZSG4>. You are receiving this because you commented.

----------------------------------- Dr. Richard F L Evans Senior Lecturer | Associate Professor School of Physics, Engineering and Technology University of York York, UK YO10 5DD Tel: +44 (0)1904 322822 Room: Physics P/A/023 Email: ***@***.*** www-users.york.ac.uk/~rfle500/ vampire.york.ac.uk

[xbunax]

Hi - yes indeed - does it work for Fe2O3?
…
On 15 Mar 2024, at 12:49, xbunax @.> wrote: Hi, thanks for this! I am happy to accept this as a contribution in the utilities folder. Would you possibly be able to amend the comments to English please, just to make things a bit clearer for the international user base. Thanks again, Richard. I finish this demo cif2ucf https://github.com/xbunax/cif2ucf.git . I have tested Mn2Au.cif to generate Mn2Au.ucf and calculate curie point. However, I still need more test. If can provide more test demo , I will be gratefully. — Reply to this email directly, view it on GitHub <#106 (comment)>, or unsubscribe https://github.com/notifications/unsubscribe-auth/AAS75PFOWLKGDZWJBDURRZLYYLU7DAVCNFSM6AAAAABETUALHKVHI2DSMVQWIX3LMV43OSLTON2WKQ3PNVWWK3TUHMYTSOJZGU4TQMZSG4. You are receiving this because you commented.
----------------------------------- Dr. Richard F L Evans Senior Lecturer | Associate Professor School of Physics, Engineering and Technology University of York York, UK YO10 5DD Tel: +44 (0)1904 322822 Room: Physics P/A/023 Email: @. www-users.york.ac.uk/~rfle500/ vampire.york.ac.uk

Ok, I will test this later. Could you provide input and mat file? If this is convenient to you. Thanks.

[xbunax]

I have complete a temporary version cif2ucf and this is only for ferromagnetic material for now.