Replies: 2 comments 10 replies
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Do you mean
Why do you think so? |
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Getting access to the symmetry operations to enforce them during the optimization process. I don't see an issue with either you don't know the space group and you let spglib find it, or you do and speed up the process by directly accessing the symmetry operations. Without such a function (which exists in Python), I would have to hard code in CP2K the list of symmetry operations for the 530 Hall symmetry group which is rather unnecessary. |
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@pcazade are you up to writing a PR for this, you can reference spg_get_dataset for the design and make sure the column/row majorness is respected when you move from C to Fortran. Otherwise, I don't think I can come back to this one within this (coming) month due to hectic schedule. I can review it though. |
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@LecrisUT I will work on it and send it to you for review. |
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The wrapper is ready and tested. I did a git commit and I am trying to push it to the GitHub just to be denied access. I used gh repo clone and did all the account setup it asks for, so I am confused as to why I cannot push. I have not used Github in four years so I am not up to speed with the recent requirements. |
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First fork Next make sure your commits are in a separate branch, if you were writing it on $ git checkout -b whatever_name_you_wantfrom the branch where you wrote it. Then you add your fork as a remote and push to there: If you have an ssh key setup, use the one below, otherwise use the second one and you should be prompted your password or token
$ git remote add pcazade git@github.com:pcazade/spglib
$ git remote add pcazade https://github.com/pcazade/spglib
$ git fetch pcazade
$ git push pcazade |
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Hi Cristian,
Thanks for your help. The changes have been pushed into a new branch
(database_for_fortran) in the fork i created. Should I just know press
"Compare & pull request" on Github?
Regards,
Pierre
…On Wed, Oct 2, 2024 at 12:58 PM Cristian Le ***@***.***> wrote:
First fork spglib
Screenshot_20241002_135308.png (view on web)
<https://github.com/user-attachments/assets/33b1e3e9-32ba-46a7-be4e-102d8a8d1fc4>
Next make sure your commits are in a separate branch, if you were writing
it on develop, than you can just run:
$ git checkout -b whatever_name_you_want
from the branch where you wrote it.
Then you add your fork as a remote and push to there:
If you have an ssh key setup, use the one below, otherwise use the second one and you should be prompted your password or token
$ git remote add pcazade ***@***.***:pcazade/spglib
$ git remote add pcazade https://github.com/pcazade/spglib
$ git fetch pcazade
$ git push pcazade
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Yes, I don't have on the top of my head what the text should read like, but I believe that's the one. |
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Dear Developers,
Would it be possible to add a function to the Fortran interface to get the rotations and translations operations from the database using the Hall number? I implemented space group symmetry in CP2K using Spglib a few years ago and am working on improving its performances using the dataset. Still, the standard procedure has too much overhead for very large systems (I am modelling protein crystals with more than 1 million atoms). Being able to directly access the symmetry operations with the Hall number would reduce this overhead.
Thank you in advance for your help.
Best regards,
Pierre
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