Is able to use `cif` file to generate `ucf` file?

xbunax commented 3 months ago

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 commented 3 months ago

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 commented 3 months ago

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 commented 3 months ago

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 commented 3 months ago

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 commented 3 months ago

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 https://github.com/richard-evans/vampire/issues/106#issuecomment-1999598327, or unsubscribe https://github.com/notifications/unsubscribe-auth/AAS75PFOWLKGDZWJBDURRZLYYLU7DAVCNFSM6AAAAABETUALHKVHI2DSMVQWIX3LMV43OSLTON2WKQ3PNVWWK3TUHMYTSOJZGU4TQMZSG4. You are receiving this because you commented.

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xbunax commented 3 months ago

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.

richard-evans / vampire

Is able to use `cif` file to generate `ucf` file? #106