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cue.IrrepsAndLayout, cue.EquivariantTensorProduct, cuex.RepArray #46
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mariogeiger
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mariogeiger
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[WIP] Improve support of non Irreps representations
cue.IrrepsAndLayout, cue.EquivariantTensorProduct, cuex.RepArray
Dec 18, 2024
mariogeiger
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December 18, 2024 21:09 — with
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Problem this PR fixes
Not all representation are well handled by the
cue.Irreps
class. This PR aims to relax the necessity to use the classcue.Irreps
API addition
New class
API breaking changes
in
cue
cue.EquivariantTensorProduct
field.operands
is now a list ofcue.Rep
instead ofin
cuex
Rename
IrrepsArray
inRepArray
(but keep an alias calledIrrepsArray
for backward compatiblity)RepArray
has now areps: dict[int, cue.Rep]
field instead of adirreps: dict[int, cue.Rep]
..irreps
and.segments
are now attributes instead of functions (like it was in e3nn-jax)