pyprocar
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romerogroup
Re: Issue #94
I have fixed this issue in my install by going: np.float -> float ; np.int -> int. I am not sure use of numpy-specific types is the best way to go. Maybe the authors should consider which one is the proper one. Your fix is valid IMHO. This fix is quite urgent. The library is unusable in current conda install...
It seems that they have another repository titled pyprocar2 with the built in datatypes that you used. It resolved the conversion issue, but not the indexing issue when parsing the POSCAR for coordinates.
For anyone reading this without context, a quick fix for the current version of pyprocar is to uninstall the package using pip / conda and then cloning my fork of git repository. Then run pip install -e <path_to_cloned_dir>
You can also edit the file yourself using the process outlined in the issue description . I hope this helps.
It's a wonderful package and incredibly useful, so thank you to the Romero group for putting this all together
Will,
Thanks for helping out with this issue… let me clarify a bit what is going to happen in the next few days… we will fix the problem in the conda version which is accessible for you guys. PyProcar2 is an ongoing effort to create a more professional version, with a larger number of new properties implemented… we expect to have this ready in the next couple of months… therefore, if you see problems in pyprocar2, it is because we are working on it right now.
Best
::::____ Prof. Aldo Humberto Romero Director Research Computing, West Virginia University Eberly Family Distinguished Professor Fellow American Physical Society Assistant Editor EPJB Section Editor Papers in Physics Member of the Editorial Board of “Materials” and “Symmetry Physics”
Physics and Astronomy Department West Virginia University 135 Willey Street, PO Box 6315 111 White Hall Morgantown, WV 26506 Phone: 304-293-6317 Fax: 304-293-5732 email: @.***
From: Will Laderer @.> Date: Wednesday, March 15, 2023 at 11:20 AM To: romerogroup/pyprocar @.> Cc: Subscribed @.***> Subject: Re: [romerogroup/pyprocar] Re: Issue #94 (PR #95)
It seems that they have another repository titled pyprocar2 with the built in datatypes that you used. It resolved the conversion issue, but not the indexing issue when parsing the POSCAR for coordinates.
— Reply to this email directly, view it on GitHubhttps://github.com/romerogroup/pyprocar/pull/95#issuecomment-1470201720, or unsubscribehttps://github.com/notifications/unsubscribe-auth/AB24DTKXEM2IPB3JBBMQN33W4HM2FANCNFSM6AAAAAAVRSAEUQ. You are receiving this because you are subscribed to this thread.Message ID: @.***>
Hey I just wanted to add,
you can find the changes in Pyprocar2. It is also found in the dev branch of the pyprocar repo.
Pyprocar2 was a directory I made to keep changes from the original pyprocar separate, but later I decided to keep these changes in the dev branch rather than switch repositories entirely.
As for the indexing issue, we created an object similar to what you are describing in the dev branch pyprocar.io.vasp.Poscar. I can update the script to use this object to handle the parsing of the POSCAR.
Logan Lang
Hi Logan and Aldo,
Thank you for the updates and the hard work on the suite. It's a brilliant accomplishment.
Best,
Will
On Wed, Mar 15, 2023 at 10:25 AM lllangWV @.***> wrote:
Hey I just wanted to add,
you can find the changes in Pyprocar2. It is also found in the dev branch of the pyprocar repo.
Pyprocar2 was a directory I made to keep changes from the original pyprocar separate, but later I decided to keep these changes in the dev branch rather than switch repositories entirely.
As for the indexing issue, we created an object similar to what you are describing in the dev branch pyprocar.io.vasp.Poscar. I can update the script to use this object to handle the parsing of the POSCAR.
Logan Lang
— Reply to this email directly, view it on GitHub https://github.com/romerogroup/pyprocar/pull/95#issuecomment-1470452001, or unsubscribe https://github.com/notifications/unsubscribe-auth/AWRWPZLY7LDNNZBXVFAQ2J3W4H3QDANCNFSM6AAAAAAVRSAEUQ . You are receiving this because you authored the thread.Message ID: @.***>