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tsoc
openmm
Commits
5f6a4b65
Commit
5f6a4b65
authored
Nov 27, 2018
by
peastman
Browse files
Improvements to testInstallation script
parent
a239ece6
Changes
1
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1 changed file
with
16 additions
and
3 deletions
+16
-3
wrappers/python/simtk/testInstallation.py
wrappers/python/simtk/testInstallation.py
+16
-3
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wrappers/python/simtk/testInstallation.py
View file @
5f6a4b65
...
...
@@ -27,6 +27,10 @@ def run_tests():
between them for a test system. If a problem is detected, TestingError is
raised.
"""
print
()
print
(
'OpenMM Version:'
,
Platform
.
getOpenMMVersion
())
print
(
'Git Revision:'
,
version
.
git_revision
)
print
()
# Create a System for the tests.
data_dir
=
os
.
path
.
join
(
os
.
path
.
abspath
(
os
.
path
.
split
(
__file__
)[
0
]),
'openmm'
,
'app'
,
'data'
)
...
...
@@ -63,6 +67,7 @@ def run_tests():
# See how well the platforms agree.
errorsOk
=
True
if
numPlatforms
>
1
:
print
()
print
(
"Median difference in forces between platforms:"
)
...
...
@@ -75,9 +80,17 @@ def run_tests():
d
=
f1
-
f2
error
=
sqrt
((
d
[
0
]
*
d
[
0
]
+
d
[
1
]
*
d
[
1
]
+
d
[
2
]
*
d
[
2
])
/
(
f1
[
0
]
*
f1
[
0
]
+
f1
[
1
]
*
f1
[
1
]
+
f1
[
2
]
*
f1
[
2
]))
errors
.
append
(
error
)
print
(
"{0} vs. {1}: {2:g}"
.
format
(
Platform
.
getPlatform
(
j
).
getName
(),
Platform
.
getPlatform
(
i
).
getName
(),
sorted
(
errors
)[
len
(
errors
)
//
2
]))
median
=
sorted
(
errors
)[
len
(
errors
)
//
2
]
if
median
<
1e-4
:
message
=
''
else
:
message
=
' *** LARGE DIFFERENCE **'
errorsOk
=
False
print
(
"{0} vs. {1}: {2:g}{3}"
.
format
(
Platform
.
getPlatform
(
j
).
getName
(),
Platform
.
getPlatform
(
i
).
getName
(),
median
,
message
))
if
errorsOk
:
print
()
print
(
'All differences are within tolerance.'
)
def
main
():
...
...
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