Comments (11)
I did and it works, just forgot to report back here sorry
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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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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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So every potential that does not start with SNAP should work ?
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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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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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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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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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Ok, now I see what is causing the issue - I tried to fix it in pyiron/pyiron-resources#29
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The update resources are included in the next version of pyiron_base
pyiron/pyiron_base#150
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Can you try to update to pyiron_base 0.1.45 ? and test if the install works then?
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