[ase-users] fleur test fails

[Ask Hjorth Larsen]

Hi,

Am Do., 25. Juli 2019 um 12:55 Uhr schrieb Roger Mason via ase-users
<ase-users at listserv.fysik.dtu.dk>:
>
> Hello,
>
> When run from the command-line, having set =FLEUR= & =FLEUR_INPGEN=:
>
> ase3 build -x fcc -a 4.04 Al | ase3 -T run fleur -p kpts=3.0,xc=PBE
> Traceback (most recent call last):
>   File "/home/rmason/bin/ase3", line 3, in <module>
>     main()
>   File "/home/rmason/Software/ASE/ase/ase/cli/main.py", line 99, in main
>     f(args)
>   File "/home/rmason/Software/ASE/ase/ase/cli/run.py", line 92, in run
>     runner.parse(args)
>   File "/home/rmason/Software/ASE/ase/ase/cli/run.py", line 132, in parse
>     atoms = self.run()
>   File "/home/rmason/Software/ASE/ase/ase/cli/run.py", line 169, in run
>     self.set_calculator(atoms, name)
>   File "/home/rmason/Software/ASE/ase/ase/cli/run.py", line 249, in set_calculator
>     atoms.calc = cls(label=self.get_filename(name), **parameters)
> TypeError: __init__() got an unexpected keyword argument 'label'
>
> ase3 --version
> ase-3.18.0b1

The b1 means not yet 3.18.0.  There was a recent update to fleur if I
am not mistaken, to work with newer fleurs.  Does it work if you
update?

Also, not all calculators allow label, but the CLI command apparently
passes it.  This means fleur may work in a script while not through
the CLI.

Best regards
Ask

>
> Cheers,
> Roger
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