Published December 16, 2021
| Version 0.4.4
Software
Open
e3nn/e3nn: 2021-12-15
Creators
- 1. @atomicarchitects
- 2. @mir-group @ Harvard University
- 3. University of Amsterdam
- 4. @NVIDIA
- 5. Harvard
- 6. Technical University of Denmark (DTU)
- 7. @seoklab @Galux-Inc
- 8. Redwood Center for Theoretical Neuroscience
- 9. University of California, Berkeley
Description
[0.4.4] - 2021-12-15 Fixed
- Remove
CartesianTensor._rtp
. Instead recompute theReducedTensorProduct
everytime. The user can save theReducedTensorProduct
to avoid creating it each time. *equivariance_error
no longer keeps around unneeded autograd graphsCartesianTensor
buildsReducedTensorProduct
with correct device/dtype when called without one
- Created module for reflected imports allowing for nice syntax for creating
irreps
, e.g.from e3nn.o3.irreps import l3o # same as Irreps("o3")
- Add
uvu<v
mode forTensorProduct
. Compute only the upper triangular part of theuv
terms. - (beta)
TensorSquare
. computesx \otimes x
and decompose it. *equivariance_error
now tell you which arguments had which error
- Give up the support of python 3.6, set
python_requires='>=3.7'
in setup - Optimize a little bit
ReducedTensorProduct
: solve linear system only once per irrep instead of 2L+1 times. - Do not scale line width by
path_weight
inTensorProduct.visualize
*equivariance_error
now transforms its inputs in float64 by default, regardless of the dtype used for the calculation itself
Files
e3nn/e3nn-0.4.4.zip
Files
(755.7 kB)
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Additional details
Related works
- Is supplement to
- https://github.com/e3nn/e3nn/tree/0.4.4 (URL)