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Provide examples structures in main code #87

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PicoCentauri opened this issue Oct 21, 2024 · 0 comments
Open

Provide examples structures in main code #87

PicoCentauri opened this issue Oct 21, 2024 · 0 comments
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@PicoCentauri
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@ceriottm suggested in #82 (review) to add a data module to provide a few example structures like crystals that we are using for the tests. The code to create these is already there inside the testsuite

def define_crystal(crystal_name="CsCl"):
# Define all relevant parameters (atom positions, charges, cell) of the reference
# crystal structures for which the Madelung constants obtained from the Ewald sums
# are compared with reference values.
# see https://www.sciencedirect.com/science/article/pii/B9780128143698000078#s0015
# More detailed values can be found in https://pubs.acs.org/doi/10.1021/ic2023852

I am not sure if I would put this function inside the main library because seems not really the scope of the torch-pme to provide crystals. There are much better third party tools like ase to get these.

@PicoCentauri PicoCentauri added the question Further information is requested label Oct 21, 2024
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