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add missing Python dependency for WIEN2k 21.1 + patch to fix build failure for lapw0_mpi with libxc#13961

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boegel merged 2 commits intoeasybuilders:developfrom
akesandgren:20210910133144_new_pr_WIEN2k211
Sep 10, 2021
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add missing Python dependency for WIEN2k 21.1 + patch to fix build failure for lapw0_mpi with libxc#13961
boegel merged 2 commits intoeasybuilders:developfrom
akesandgren:20210910133144_new_pr_WIEN2k211

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@akesandgren
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@akesandgren akesandgren commented Sep 10, 2021

(created using eb --new-pr)

Depends on easybuilders/easybuild-easyblocks#2572

@akesandgren akesandgren added this to the 4.x milestone Sep 10, 2021
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hajgato commented Sep 10, 2021

I recently had a problem running WIEN2k-19.2-intel-2020b.eb with slurm on multi-node environment. It still looks for pbsdsh or pbsssh (like torque/moab would be hard-coded). Would this version solve that problem (with the EasyBlock)?

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The easyblock doesn't, but check the settings in the corresponding WIEN2k-21.1-intel-2021a.eb starting with the commented remote line

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hajgato commented Sep 10, 2021

But that's my problem. Leaving commented, it looks for pdsdsh, (and obviously if I comment it out, it looks for pbsssh)

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Test report by @akesandgren
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#2572
FAILED
Build succeeded for 0 out of 1 (1 easyconfigs in total)
b-an02.hpc2n.umu.se - Linux Ubuntu 20.04, x86_64, Intel(R) Xeon(R) CPU E5-2690 v4 @ 2.60GHz, Python 3.8.5
See https://gist.github.com/3cf78797ace848ba47288dc02dcbe68c for a full test report.

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akesandgren commented Sep 10, 2021

Bug in SRC_lapw0/Makefile.orig, fixing

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Test report by @akesandgren
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#2572
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
b-an02.hpc2n.umu.se - Linux Ubuntu 20.04, x86_64, Intel(R) Xeon(R) CPU E5-2690 v4 @ 2.60GHz, Python 3.8.5
See https://gist.github.com/5508c33c42813f0206edf6ef24099973 for a full test report.

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@hajgato I haven't really tested it with multi node runs yet. Basically just set it up so one of our users can use it. But I do have his test case and will check how it works on...

@boegel boegel changed the title Newer WIEN2k versions depend on Python add missing Python dependency for WIEN2k 21.1 Sep 10, 2021
@boegel boegel changed the title add missing Python dependency for WIEN2k 21.1 add missing Python dependency for WIEN2k 21.1 + patch to fix build failure for lapw0_mpi with libxc Sep 10, 2021
@boegel boegel modified the milestones: 4.x, next release (4.4.3?) Sep 10, 2021
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lgtm

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boegel commented Sep 10, 2021

Going in, thanks @akesandgren!

@boegel boegel merged commit ea70d41 into easybuilders:develop Sep 10, 2021
@akesandgren akesandgren deleted the 20210910133144_new_pr_WIEN2k211 branch September 11, 2021 09:33
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3 participants