Bug 2140559 - Meta-GGA functionals from Libxc do not work in gpaw
Summary: Meta-GGA functionals from Libxc do not work in gpaw
Keywords:
Status: CLOSED ERRATA
Alias: None
Product: Fedora
Classification: Fedora
Component: gpaw
Version: 40
Hardware: Unspecified
OS: Unspecified
unspecified
unspecified
Target Milestone: ---
Assignee: marcindulak
QA Contact: Fedora Extras Quality Assurance
URL:
Whiteboard:
Depends On:
Blocks:
TreeView+ depends on / blocked
 
Reported: 2022-11-07 08:40 UTC by Susi Lehtola
Modified: 2024-10-26 02:57 UTC (History)
1 user (show)

Fixed In Version: gpaw-24.6.0-2.fc42 gpaw-24.6.0-3.fc41
Clone Of:
Environment:
Last Closed: 2024-10-13 10:59:50 UTC
Type: Bug
Embargoed:


Attachments (Terms of Use)

Description Susi Lehtola 2022-11-07 08:40:51 UTC
Meta-GGA functionals from Libxc do not work in gpaw.

Issue reported upstream at
https://gitlab.com/gpaw/gpaw/-/issues/650

Comment 1 Ben Cotton 2023-04-25 18:10:04 UTC
This message is a reminder that Fedora Linux 36 is nearing its end of life.
Fedora will stop maintaining and issuing updates for Fedora Linux 36 on 2023-05-16.
It is Fedora's policy to close all bug reports from releases that are no longer
maintained. At that time this bug will be closed as EOL if it remains open with a
'version' of '36'.

Package Maintainer: If you wish for this bug to remain open because you
plan to fix it in a currently maintained version, change the 'version' 
to a later Fedora Linux version. Note that the version field may be hidden.
Click the "Show advanced fields" button if you do not see it.

Thank you for reporting this issue and we are sorry that we were not 
able to fix it before Fedora Linux 36 is end of life. If you would still like 
to see this bug fixed and are able to reproduce it against a later version 
of Fedora Linux, you are encouraged to change the 'version' to a later version
prior to this bug being closed.

Comment 2 Fedora Release Engineering 2023-08-16 07:06:11 UTC
This bug appears to have been reported against 'rawhide' during the Fedora Linux 39 development cycle.
Changing version to 39.

Comment 3 marcindulak 2024-01-30 19:16:01 UTC
See also https://gitlab.com/libxc/libxc/-/issues/496

Comment 4 Aoife Moloney 2024-02-15 22:55:38 UTC
This bug appears to have been reported against 'rawhide' during the Fedora Linux 40 development cycle.
Changing version to 40.

Comment 5 Susi Lehtola 2024-10-07 12:17:16 UTC
The fix will be included in Libxc 7.0.0; GPAW introduced the necessary interface in commit 780f00fcb8 timestamped on 2024-06-12 22:50:19 +0200. The solution is to just call `xc_func_set_enforce_fhc(&func, 0);` after `xc_func_init`.

Comment 6 Fedora Update System 2024-10-13 10:51:11 UTC
FEDORA-2024-cbdf5362ac (cp2k-2024.1-11.fc42, elk-9.2.12-4.fc42, and 6 more) has been submitted as an update to Fedora 42.
https://bodhi.fedoraproject.org/updates/FEDORA-2024-cbdf5362ac

Comment 7 Fedora Update System 2024-10-13 10:59:50 UTC
FEDORA-2024-cbdf5362ac (cp2k-2024.1-11.fc42, elk-9.2.12-4.fc42, and 6 more) has been pushed to the Fedora 42 stable repository.
If problem still persists, please make note of it in this bug report.

Comment 8 Fedora Update System 2024-10-16 13:01:38 UTC
FEDORA-2024-3bdd2364b9 (cp2k-2024.1-11.fc41, elk-9.2.12-5.fc41, and 7 more) has been submitted as an update to Fedora 41.
https://bodhi.fedoraproject.org/updates/FEDORA-2024-3bdd2364b9

Comment 9 Fedora Update System 2024-10-17 02:17:41 UTC
FEDORA-2024-3bdd2364b9 has been pushed to the Fedora 41 testing repository.
Soon you'll be able to install the update with the following command:
`sudo dnf upgrade --enablerepo=updates-testing --refresh --advisory=FEDORA-2024-3bdd2364b9`
You can provide feedback for this update here: https://bodhi.fedoraproject.org/updates/FEDORA-2024-3bdd2364b9

See also https://fedoraproject.org/wiki/QA:Updates_Testing for more information on how to test updates.

Comment 10 Fedora Update System 2024-10-26 02:57:54 UTC
FEDORA-2024-3bdd2364b9 (cp2k-2024.1-11.fc41, elk-9.2.12-5.fc41, and 7 more) has been pushed to the Fedora 41 stable repository.
If problem still persists, please make note of it in this bug report.


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