[ase-users] Major updates to testing: pytest, dockers

[Jakob Schiøtz]

> On 17 Jan 2020, at 06.21, Ask Hjorth Larsen via ase-users <ase-users at listserv.fysik.dtu.dk> wrote:
> 
> Dear all,
> 
> We are porting the ASE test suite to pytest.  Running the tests will
> now require pytest >= 3.3.2 and optionally pytest-xdist >= 1.22.1.
> They can be installed via pip.
> 

Dear Niflheim users,

We will build a module for pytest on Niflheim real soon now, so you do not have to pip-install stuff (which will cause trouble if you switch between different Python modules). Soon you will be able to do

module load pytest/foss-2018b-Python-3.6.6
or
module load pytest/intel-2018b-Python-3.6.6

(if you use the recommended 2018b toolchains)


Ask: Is the optional pytest-xdist important?  Installing it on Niflheim requires making an extra package, which is not hard but needs to be done.

Best regards

Jakob


> pytest provides some really nice and handy features like fixtures and
> test parametrization, making it much easier to write properly
> structured tests - which is exactly what we need right now.  So:
> 
> * Use something like pip install --user pytest pytest-xdist
> * The 'ase test' tool will behave roughly as before, but output looks different
> * ase test --pytest <remaining args...>' can now be used to forward
> options directly to pytest
> * pytest can also run on its own, independently of (some of) the test
> suite code
> 
> The other big change is that the test pipelines now use custom docker
> images.  In particular we want docker images with calculators
> installed in order to run the calculator tests under controlled
> environments.  This will be a major step towards normalizing the
> behaviour and configuration of calculators.  The final step towards
> achieving this goal is to write better tests.
> 
> Please report if there is any trouble.  There isn't supposed to be any
> trouble, but we all know how that works.
> 
> Best regards
> Ask
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