Comments (2)
chc273
commented on June 15, 2024
@zhangzhen507 Hi the interface has changed. Previously, the method was limited to running elastic constant on several types of lattices, for example, fcc, bcc etc. Now we changed it to be more general.
When you initialize the instance of the class, you just need to specify ff_settings, then you pass your structure in the calculate method. Check this out
Lines 379 to 387 in a2dbb7a
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JiQi535
commented on June 15, 2024
@zhangzhen507 Just as an add-on comment, I would like to share this notebook (https://github.com/materialsvirtuallab/maml/blob/master/notebooks/pes/snap/example.ipynb), in which we show how the elastic calculators and lattice calculators work.
As you already have your structure as "Ni_conventional_cell", it should be very convenient to solve this issue.
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