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OpenDAS
torchani
Commits
b314360c
Unverified
Commit
b314360c
authored
Apr 14, 2021
by
Jinze (Richard) Xue
Committed by
GitHub
Apr 14, 2021
Browse files
[bugfix] dtype fix when remove thrust (#588)
* fix * rm
parent
00548245
Changes
1
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-2
torchani/cuaev/aev.cu
torchani/cuaev/aev.cu
+3
-2
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torchani/cuaev/aev.cu
View file @
b314360c
...
...
@@ -754,9 +754,10 @@ Result cuaev_forward(const Tensor& coordinates_t, const Tensor& species_t, const
// buffer to store all the pairwise distance (Rij)
auto
total_natom_pairs
=
n_molecules
*
max_natoms_per_mol
*
max_natoms_per_mol
;
auto
d_options
=
torch
::
dtype
(
torch
::
k
Float32
).
device
(
coordinates_t
.
device
());
auto
d_options
=
torch
::
dtype
(
torch
::
k
UInt8
).
device
(
coordinates_t
.
device
());
float
inf
=
std
::
numeric_limits
<
float
>::
infinity
();
Tensor
tensor_Rij
=
torch
::
full
(
sizeof
(
PairDist
<
float
>
)
/
sizeof
(
float
)
*
total_natom_pairs
,
inf
,
d_options
);
Tensor
tensor_Rij
=
torch
::
full
(
sizeof
(
PairDist
<
float
>
)
/
sizeof
(
float
)
*
total_natom_pairs
,
inf
,
d_options
.
dtype
(
torch
::
kFloat32
));
PairDist
<
float
>*
d_Rij
=
(
PairDist
<
float
>*
)
tensor_Rij
.
data_ptr
();
// buffer to store all the pairwise distance that is needed for Radial AEV
...
...
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