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mohanliu / qmpy_rester

A toolkit for querying data in OQMD.
MIT License
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Error while running example code #6

Open msrdinesh opened 4 years ago

msrdinesh commented 4 years ago

I tried to run the examples in my Jupiter notebook. I got the following error. Please let me know where I am going wrong. Thanks!

image

kiranvad commented 4 years ago

Hey, looks like there's a typo in the example in readme. Try the following:

import qmpy_rester as qr

with qr.QMPYRester() as q:
    kwargs = {
        "element_set": "(Fe-Mn),O",      # composition include (Fe OR Mn) AND O
        "stability": "0",            # hull distance smaller than -0.1 eV
        "natom": "<10",                  # number of atoms less than 10
        }
    list_of_data = q.get_oqmd_phases(**kwargs)