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marvel-nccr / ansible-role-aiida

An ansible role that installs and configures AiiDA on Ubuntu.
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update plugins #27

Closed ltalirz closed 4 years ago

ltalirz commented 4 years ago
ltalirz commented 4 years ago

@espenfl (only) the tests on centos fail, seemingly while building the C extensions for pymatgen.

To me, there seem to be not one but two issues:

  1. The error occurs when installing aiida-quantumespresso. Before this, we already install aiida-core with the atomic_tools extra, which includes pymatgen. I.e. pymatgen should already be present at that point.
  2. The actual build error. From what I can see it is trying to exec 'cc1plus': execvp: No such file or directory

Would you mind looking into what is going on there?

espenfl commented 4 years ago

@ltalirz Okey. Seems there is now some c++ dependent stuff in pymatgen as we did not have this problem before. Please add gcc-c++ to aiida-deps-rhel.yml which should solve the second problem.

For the first one, I am not really sure. And it seems a bit strange. You can see from the output that Collecting pymatgen>=2019.7.2\n Downloading pymatgen-2020.3.2.tar.gz. The collect is corrected based on the setup.json for recent core. To me that looks strange. Tried to see if there were other deps that require 2020.3.2 (which is currently the most recent, so might be something without pinning) but seems the aiida-quantumespresso does not use pymatgen.

espenfl commented 4 years ago

@ltalirz Aha, we only do "aiida-core[rest]" so if we want atomic_tools we should add that as well. So that explains why we get the pymatgen error at aiida-quantumespresso which requires atomic_tools. However, why it pulls down a newer version is a bit beyond me. But I have not checked in detail.

ltalirz commented 4 years ago

@espenfl Thanks a lot for looking into this, much appreciated!

Aha, we only do "aiida-core[rest]" so if we want atomic_tools we should add that as well.

Thanks - I just saw the aiida_extras variable and thought we were using it - turns out we've been ignoring it ;-)

Please add gcc-c++ to aiida-deps-rhel.yml

Great, will do!