-
Notifications
You must be signed in to change notification settings - Fork 1k
New issue
Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.
By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.
Already on GitHub? Sign in to your account
[23.2] Magres datatype addition #17453
[23.2] Magres datatype addition #17453
Conversation
Transfered the metadata parsing using the ASE IO library to an abstract class "AtomicStructFile"
Earlier parent class was Text but was changed to GenericMol file for XYZ and Extended XYZ files
Also removed set_peek() method from extxyz due to functionality being present in AtomicStructFile abstract class.
Added description (and sometimes description_url) tags for param, castep, den_fmt, call, cif and magres datatypes
@Neonbluestoplight Thank you - everything looks good! Just one request: for the sake of a clean commit history, would you be able to get rid of the last commit (the merge commit) and, instead, rebase your commits onto an up-to-date version of |
I rebased and encountered some issues so opening a clean PR in #17499 |
Thank you for the contribution @Neonbluestoplight ! |
Supersedes #17423
Added support for Ab initio Nuclear Magnetic Resonance file format (Magres). These are needed for Nuclear Magnetic Resonance (materials science) use cases. Also moved ASE metadata output functionality to its own class (AtomicStructFile) for easier addition of future datatypes that make use of ASE for metadata.
See:
https://www.ccpnc.ac.uk/docs/magres
Targeting release 23.2 instead of 23.1 on recommendations of @martenson and @jdavcs. Also added
description="
anddescription_url="
on recommendations from @bgruening.cc @patrick-austin
How to test the changes?
(Select all options that apply)
License