{chem}[intel/2018b] ABINIT v8.10.3 w/ AtomPAW v4.1.0.6 and Wannier90 v2.0.1.1

[jmbeuken]

No description provided.

[verdurin]

Test report by @verdurin
SUCCESS
Build succeeded for 5 out of 5 (3 easyconfigs in this PR)
rescomp2 - Linux centos linux 7.3.1611, Intel(R) Xeon(R) Gold 6126 CPU @ 2.60GHz, Python 2.7.5
See https://gist.github.com/3bb3076ded21270a1bc62de7ea022901 for a full test report.

[boegel]

@jmbeuken Please don't delete/rename existing easyconfigs, keep the ABINIT-8.10.2-intel-2018b.eb

[jmbeuken]

patched version of Wannier90 2.0.1 for ABINIT 8.10.x

name = 'Wannier90'
version = '2.0.1.1'
versionsuffix = '-abinit'
...
'filename': '%(namelower)s-%(version)s%(versionsuffix)s.tar.gz',

the tarball is : wannier90-2.0.1.1-abinit.tar.gz

how to define dependency in ABINIT 8.10.3 config?

('Wannier90', '2.0.1.1-abinit')

[jmbeuken]

I don't understand anything anymore... :-(

I see in the doc :

All easyconfig file names’ suffixes are .eb and follow format:
<name>-<version>-<toolchain>-<versionsuffix>

I tried Wannier90-2.0.1.1-intel-2018b-abinit.eb

but it doesn't work.

[pouillon]

@pouillon : you plan to keep the Wannier90 repository on launchpad ? any comments ?

No, the repository on Launchpad will disappear soon. It has several drawbacks, one of them being its identical name to upstream.

I've been setting another repository on gitlab.com where I've joined the histories of all branches. Since upstream made the source code available through Git a decade after I started the packaging efforts, I've had to manually reconnect the series of commits. You can find it there: https://gitlab.com/pouillon/wannier90-packaging.

I'm trying there to make everything explicit, in particular the patches. Feel free to contribute. Please note however that the Wannier 3.0.0.1 package is not yet available.

[pouillon]

Fully agreed with @migueldiascosta on using a versionsuffix like -abinit for the patched Wannier90 easyconfig.
In addition, you should rename the source tarball on download to include the versionsuffix [...]

I'm also fully in favor of this naming scheme, since I plan to provide a specific package patched for SIESTA.

[pouillon]

On Fri, 05 Jul 2019 02:23:18 -0700 Jean-Michel Beuken ***@***.***> wrote: @pouillon : you plan to keep the Wannier90 repository on launchpad ? any comments ?

See https://gitlab.com/pouillon/wannier90-packaging and my comments on GitHub for details. Cheers, Yann.

[boegel]

I tried Wannier90-2.0.1.1-intel-2018b-abinit.eb

but it doesn't work.

As you noticed, it does work if you correctly specify the Wannier90 dependency with version and versionsuffix split. :)

[boegel]

Fully agreed with @migueldiascosta on using a versionsuffix like -abinit for the patched Wannier90 easyconfig.
In addition, you should rename the source tarball on download to include the versionsuffix [...]

I'm also fully in favor of this naming scheme, since I plan to provide a specific package patched for SIESTA.

Great, thanks for the feedback @pouillon!

I think this is good to go now, I'll submit another test report for it, and let @migueldiascosta give the final word on this (with a bit of luck, we can squeeze these in for the EasyBuild v3.9.3 release early next week).

[jmbeuken]

Thank you for your patience and understanding!
First experience with easybuild... not so easy ;-)

[boegel]

Test report by @boegel
SUCCESS
Build succeeded for 3 out of 3 (3 easyconfigs in this PR)
node2095.delcatty.os - Linux centos linux 7.6.1810, Intel(R) Xeon(R) CPU E5-2670 0 @ 2.60GHz, Python 2.7.5
See https://gist.github.com/16e0a784ff9f16ffa05ffcfcb345bbad for a full test report.

[boegel]

Test report by @boegel
SUCCESS
Build succeeded for 3 out of 3 (3 easyconfigs in this PR)
node3102.skitty.os - Linux centos linux 7.6.1810, Intel(R) Xeon(R) Gold 6140 CPU @ 2.30GHz, Python 2.7.5
See https://gist.github.com/59bf8ed9c066e4937113473608c0a70f for a full test report.

[boegel]

Test report by @boegel
SUCCESS
Build succeeded for 3 out of 3 (3 easyconfigs in this PR)
node2685.swalot.os - Linux centos linux 7.6.1810, Intel(R) Xeon(R) CPU E5-2660 v3 @ 2.60GHz, Python 2.7.5
See https://gist.github.com/d333d6fbd89a8eb415d03f97eea8562f for a full test report.

all remarks tackled

[boegel]

I'll go ahead and get this merged, so we can include this in EasyBuild v3.9.3 (I want to lock things down for that release today).

@migueldiascosta Do let us know if everything was tackled here according to you, or if there's something to follow up on...

[boegel]

Going in, thanks @jmbeuken!