bugfix: calling w90 as a lib twice does not reinitialize Hamiltonian

[mjv500]

abinit call of w90 as a library fails for spin polarized systems, because the destroy function for the hamiltonian was not being reinitialized. Basically the flags are all "public, save" and not reset by the destructor.

When's the release?? I say 25th December around 10:00 AM GMT

[giovannipizzi]

Thanks!
Beside the comment in the code, could you also run the precommit code to fix formatting, otherwise the test will not pass? Instructions here: https://github.com/wannier-developers/wannier90/wiki/ContributorsGuide#automatic-pre-commits-spaces-indentation-

For the release, this will be in the second half of January, as we found a couple of bugs that we wanted to fix first.

[giovannipizzi]

Maybe better to also add a if (allocated(counts)) deallocate(counts) as you do below for displs?

[codecov]

Codecov Report

Merging #224 into develop will increase coverage by 0.02%.
The diff coverage is 88.23%.

@@             Coverage Diff             @@
##           develop     #224      +/-   ##
===========================================
+ Coverage    62.05%   62.07%   +0.02%     
===========================================
  Files           29       29              
  Lines        17136    17151      +15     
===========================================
+ Hits         10634    10647      +13     
- Misses        6502     6504       +2

Impacted Files	Coverage Δ
src/hamiltonian.F90	46.91% <100%> (+1.3%)	⬆️
src/wannierise.F90	81.61% <80%> (-0.04%)	⬇️

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[giovannipizzi]

Thanks!

[mjv500]

thank you! that was amazingly efficient - I will import the latest w90 into abinit, but preferably when you have an official release - keep me posted! M.

…

On Fri, Dec 21, 2018 at 6:06 PM Giovanni Pizzi ***@***.***> wrote: Thanks! — You are receiving this because you authored the thread. Reply to this email directly, view it on GitHub <#224 (comment)>, or mute the thread <https://github.com/notifications/unsubscribe-auth/AGzp728vOnMNxmqig6ysMBUw2rjLYswlks5u7RUvgaJpZM4ZdzfO> .

-- ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Professor Matthieu J Verstraete Fellow, American Physical Society Chair, Steering Committee, European Theoretical Spectroscopy Facility www.etsf.eu Member, Young Academy of Europe yacadeuro.org Group web page: http://www.nanomat.ulg.ac.be/ Nanomat lab Q-Mat center CESAM Research Unit Universite de Liège Institut de Physique, Bat. B5a, 3/7 Allée du 6 aout, 19 B-4000 Sart Tilman, Liège Belgium European Theoretical Spectroscopy Facility (ETSF) Phone : +32 4 366 90 17 Fax : +32 4 366 36 29 Mail : matthieu.verstraete@uliege.be matthieu.jean.verstraete@gmail.com

[giovannipizzi]

Sure! we'll also advertise on the mailing list. We've done a number of major fixes to the library mode last month to adapt it to the parallelisation of the main code (the library mode is still only serial, though), we've added some tests but I'm pretty sure there are more features that are not tested. So if you find more issues in the next month we'd be happy to get feedback!

[mjv500]

Hi Giovanni Thanks for the overview. Parallel lib mode would be appreciated though probably not a big deal. How far away is that? We have a number of developers for multi binit who are going through w90 to get parameters so you may well get some more bugs out. Ciao Matthieu On Dec 22, 2018 12:28 PM, "Giovanni Pizzi" <notifications@github.com> wrote: Sure! we'll also advertise on the mailing list. We've done a number of major fixes to the library mode last month to adapt it to the parallelisation of the main code (the library mode is still only serial, though), we've added some tests but I'm pretty sure there are more features that are not tested. So if you find more issues in the next month we'd be happy to get feedback! — You are receiving this because you authored the thread. Reply to this email directly, view it on GitHub <#224 (comment)>, or mute the thread <https://github.com/notifications/unsubscribe-auth/AGzp7wdRGRu-nAmt7V_K1AkKG5tFrvGbks5u7hdAgaJpZM4ZdzfO> .

[giovannipizzi]

Parallel library is not on the pipeline at the moment - before being able to do it properly, we might need to do a major refactoring of the code (see #2)