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OpenDAS
torchani
Commits
21dd6f8a
Unverified
Commit
21dd6f8a
authored
May 20, 2020
by
Gao, Xiang
Committed by
GitHub
May 21, 2020
Browse files
fix flake8 (#466)
parent
14b9a395
Changes
1
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torchani/utils.py
torchani/utils.py
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torchani/utils.py
View file @
21dd6f8a
...
...
@@ -317,7 +317,7 @@ def vibrational_analysis(masses, hessian, mode_type='MDU', unit='cm^-1'):
elif
unit
==
'cm^-1'
:
unit_converter
=
sqrt_mhessian2invcm
else
:
raise
ValueError
(
f
'Only meV and cm^-1 are supported right now'
)
raise
ValueError
(
'Only meV and cm^-1 are supported right now'
)
assert
hessian
.
shape
[
0
]
==
1
,
'Currently only supporting computing one molecule a time'
# Solving the eigenvalue problem: Hq = w^2 * T q
...
...
@@ -410,7 +410,7 @@ def get_atomic_masses(species):
269.1338
,
278.156
,
281.165
,
281.166
,
# noqa
285.177
,
286.182
,
289.19
,
289.194
,
# noqa
293.204
,
293.208
,
294.214
],
# noqa
dtype
=
torch
.
double
,
device
=
species
.
device
)
dtype
=
torch
.
double
,
device
=
species
.
device
)
# noqa
masses
=
default_atomic_masses
[
species
]
return
masses
...
...
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