Skip to content
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

{chem}[foss/2018b,intel/2018b] GPAW v1.5.2 #7570

Closed

Conversation

schiotz
Copy link
Contributor

@schiotz schiotz commented Feb 8, 2019

(created using eb --new-pr)

@schiotz
Copy link
Contributor Author

schiotz commented Feb 8, 2019

A new version of GPAW has been released.

@schiotz
Copy link
Contributor Author

schiotz commented Feb 8, 2019

The ASE version conflict is not really relevant, since it is only ASAP3 and GPAW using the old version, and I have uploaded new versions of both using the new ASE. See PR #7569

@boegel
Copy link
Member

boegel commented Mar 14, 2019

@schiotz We can consider adding an exception in the tests for ASE and OpenKIM-API, but this goes against our policy a bit of keeping a single dependency version per toolchain generation.

The idea is that we try to keep easyconfigs that use the same toolchain compatible with each other. In some cases that doesn't make much sense of course, like there's no point in keeping GPAW 1.4.0 and GPAW 1.5.1 compatible, since they can't be used together anyway.

It's more complex than this though, since ASE is not only a dependency for GPAW, but also for ASAP3, as shown by the tests...

We're aware this is quite limiting, but we've learned the hard way that not using this policy results in a lot of pain later (see for example the problems with expat in #6985).

Of course, ASE is by no means as common as expat is, so maybe it is acceptable to add an exception, it's a bit of a judgement call...

@schiotz
Copy link
Contributor Author

schiotz commented Mar 14, 2019

@boegel
GPAW and ASAP are rather tightly coupled with ASE, so a new version of GPAW usually comes with a new version of ASE (less is happening for ASAP, it just follows along). And since GPAW evolves significantly, getting new releases out is relatively important.

We could of course just make the new version with a new toolchain, but that requires installing new versions of everything. Locally we have informally decided to skip every second toolchain to keep the number of modules down.

On the other hand, I see your points about version consistency. And I fully understand if you are reluctant to modify the test suite to special-case ASE, since that kind of stuff tends to become unmaintainable. Of course, if it is just adding a line to a config file...

If need be, we can locally install from this PR (already done, actually), and I can make a new PR for the 2019a toolchains.

@schiotz
Copy link
Contributor Author

schiotz commented Mar 28, 2019

Test report by @schiotz
SUCCESS
Build succeeded for 2 out of 2 (2 easyconfigs in this PR)
svol.fysik.dtu.dk - Linux centos linux 7.6.1810, Intel(R) Xeon(R) Gold 6148 CPU @ 2.40GHz, Python 2.7.5
See https://gist.github.com/e0e647ef7a69cb28164b87b75f90b9f0 for a full test report.

@akesandgren
Copy link
Contributor

This one should be dropped and changed to 1.5.2 instead.
See https://wiki.fysik.dtu.dk/gpaw/releasenotes.html reg 1.5.2

@boegel
Copy link
Member

boegel commented May 8, 2019

@schiotz If ASE and GPAW are that tightly coupled, we can make and exception in the tests to allow for multiple versions of ASE being used as a dependency.

Or maybe we should mention the ASE version in the versionsuffix of GPAW, to avoid confusion/causing surprising conflicts?

@boegel boegel added the update label May 8, 2019
@boegel boegel added this to the 3.x milestone May 8, 2019
@schiotz
Copy link
Contributor Author

schiotz commented May 9, 2019

@boegel I think the risk of ASE conflicts is relatively small so far, so I would prefer to not add an ASE version in the versionsuffix. But it is not a strong preference, your call.

But in any case, @akesandgren is right: this version should be replaces with 1.5.2 due to a serious bug in 1.5.1. I am currently making and testing new easyblocks, and can either update this PR or make a new one.

@schiotz
Copy link
Contributor Author

schiotz commented May 14, 2019

@boegel @akesandgren
I have updated the PR to GPAW 1.5.2. This is a minimal bug-fix release fixing a critical issue with 1.5.1.

WARNING:
The infamous OpenBLAS Skylake bug is also affecting GPAW (all versions). The symptom is mainly random crashes, I have not seen wrong results. Please use the Intel version on Skylake CPUs, that also gives a major performance boost.

@akesandgren akesandgren changed the title {chem}[foss/2018b,intel/2018b] GPAW v1.5.1 {chem}[foss/2018b,intel/2018b] GPAW v1.5.2 May 14, 2019
@akesandgren
Copy link
Contributor

Test report by @akesandgren
SUCCESS
Build succeeded for 10 out of 10 (2 easyconfigs in this PR)
b-an03.hpc2n.umu.se - Linux ubuntu 16.04, Intel(R) Xeon(R) CPU E5-2690 v4 @ 2.60GHz, Python 2.7.12
See https://gist.github.com/edd67b76036460ae12104059c25a373f for a full test report.

@schiotz
Copy link
Contributor Author

schiotz commented May 15, 2019

Of course, my bad. Thanks, @akesandgren

Copy link
Contributor

@akesandgren akesandgren left a comment

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

LGTM

@boegel boegel modified the milestones: 3.x, 4.x Feb 20, 2020
@boegel boegel added this to To do in merge sprint (Oct'20) Sep 23, 2020
@migueldiascosta
Copy link
Member

we now have easyconfigs for the same toolchain but versions 1.4.0 and 19.8.1

@schiotz I'm closing this PR, but if this specific version is relevant, do feel free to reopen it

merge sprint (Oct'20) automation moved this from To do to Done Oct 16, 2020
@easybuilders easybuilders deleted a comment from boegelbot Oct 16, 2020
@easybuilders easybuilders deleted a comment from boegelbot Oct 16, 2020
@easybuilders easybuilders deleted a comment from boegelbot Oct 16, 2020
@easybuilders easybuilders deleted a comment from boegelbot Oct 16, 2020
@easybuilders easybuilders deleted a comment from boegelbot Oct 16, 2020
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
Projects
No open projects
Development

Successfully merging this pull request may close these issues.

None yet

4 participants