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Leimeroth avatar Leimeroth commented on June 9, 2024 1

I did and it works, just forgot to report back here sorry

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jan-janssen avatar jan-janssen commented on June 9, 2024

OpenKIM SNAP models are not implemented in pyiron at the moment. You can manually modify the input file to match the modern OpenKIM syntax https://lammps.sandia.gov/doc/kim_commands.html which is required for these new potentials but by default pyiron is still using the traditional pair_style and pair_coeff commands.

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jan-janssen avatar jan-janssen commented on June 9, 2024

Just for clarification all other OpenKIM potentials should work, as explained in:
pyiron/pyiron#1293 (comment)
but they require the openkim-models conda package to be installed which is not included in the pyiron dependencies and has to be installed manually.

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Leimeroth avatar Leimeroth commented on June 9, 2024

So every potential that does not start with SNAP should work ?

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jan-janssen avatar jan-janssen commented on June 9, 2024

So every potential that does not start with SNAP should work ?

Yes I tested it here https://github.com/jan-janssen/pyiron_test_potentials as explained in pyiron/pyiron#1293 (comment)

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Leimeroth avatar Leimeroth commented on June 9, 2024

In your mybinder version the potential config starts with pair style kim in mine it starts with kim init. Did you change that manually?
[kim_init EMT_Asap_MetalGlass_PaduraruKenoufiBailey_2007_CuZr__MO_987541074959_001 metal\n, kim_interactions Cu Zr\n]

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jan-janssen avatar jan-janssen commented on June 9, 2024

The binder version is installed based on the dependencies in https://github.com/jan-janssen/pyiron_test_potentials/blob/master/binder/environment.yml there are no manual manipulations to the files.

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Leimeroth avatar Leimeroth commented on June 9, 2024

I tried a few more things and for some reason the resources downloaded using pyiron.install() (pyiron version 0.4.0 dev5) are different from the ones coming with the conda installation even when are both the same version.

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jan-janssen avatar jan-janssen commented on June 9, 2024

Ok, now I see what is causing the issue - I tried to fix it in pyiron/pyiron-resources#29

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jan-janssen avatar jan-janssen commented on June 9, 2024

The update resources are included in the next version of pyiron_base pyiron/pyiron_base#150

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jan-janssen avatar jan-janssen commented on June 9, 2024

Can you try to update to pyiron_base 0.1.45 ? and test if the install works then?

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