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tsoc
openmm
Commits
be856c22
"vscode:/vscode.git/clone" did not exist on "4648ec2fcf3c67118bcc69a112cc281e5bcac4db"
Commit
be856c22
authored
Aug 05, 2025
by
Evan Pretti
Browse files
Remove some references to SimTK
parent
eb3150ef
Changes
4
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examples/python-examples/argon-chemical-potential.py
examples/python-examples/argon-chemical-potential.py
+2
-2
platforms/opencl/src/OpenCLPlatform.cpp
platforms/opencl/src/OpenCLPlatform.cpp
+1
-1
wrappers/python/openmm/unit/mymatrix.py
wrappers/python/openmm/unit/mymatrix.py
+1
-1
wrappers/python/openmm/unit/quantity.py
wrappers/python/openmm/unit/quantity.py
+1
-1
No files found.
examples/python-examples/argon-chemical-potential.py
View file @
be856c22
...
@@ -7,8 +7,8 @@
...
@@ -7,8 +7,8 @@
#
#
# REQUIREMENTS
# REQUIREMENTS
#
#
# numpy - Scientific computing package - http://numpy.
scipy.
org
# numpy - Scientific computing package - http
s
://numpy.org
/
# pymbar - Python implementation of MBAR - https://
simtk.org/home
/pymbar
# pymbar - Python implementation of MBAR - https://
github.com/choderalab
/pymbar
#
#
# REFERENCES
# REFERENCES
#
#
...
...
platforms/opencl/src/OpenCLPlatform.cpp
View file @
be856c22
...
@@ -141,7 +141,7 @@ bool OpenCLPlatform::isPlatformSupported() {
...
@@ -141,7 +141,7 @@ bool OpenCLPlatform::isPlatformSupported() {
if
(
major
<
14
||
(
major
==
14
&&
minor
<
3
))
if
(
major
<
14
||
(
major
==
14
&&
minor
<
3
))
// 14.3.0 is the darwin release corresponding to OS X 10.10.3. Versions prior to that
// 14.3.0 is the darwin release corresponding to OS X 10.10.3. Versions prior to that
// contained a number of serious bugs in the Apple OpenCL libraries.
// contained a number of serious bugs in the Apple OpenCL libraries.
// (See https://github.com/
SimTk
/openmm/issues/395 for example.)
// (See https://github.com/
openmm
/openmm/issues/395 for example.)
return
false
;
return
false
;
#endif
#endif
...
...
wrappers/python/openmm/unit/mymatrix.py
View file @
be856c22
"""
"""
Pure python inversion of small matrices, to avoid requiring numpy or similar in
SimTK
.
Pure python inversion of small matrices, to avoid requiring numpy or similar in
OpenMM
.
This is part of the OpenMM molecular simulation toolkit originating from
This is part of the OpenMM molecular simulation toolkit originating from
Simbios, the NIH National Center for Physics-Based Simulation of
Simbios, the NIH National Center for Physics-Based Simulation of
...
...
wrappers/python/openmm/unit/quantity.py
View file @
be856c22
...
@@ -32,7 +32,7 @@ Some features of this implementation:
...
@@ -32,7 +32,7 @@ Some features of this implementation:
area for us is at the molecular scale. Using SI units internally
area for us is at the molecular scale. Using SI units internally
can lead to exponent overflow in commonly used molecular force
can lead to exponent overflow in commonly used molecular force
calculations. Internally, all unit systems are equally fundamental
calculations. Internally, all unit systems are equally fundamental
in
SimTK
.
in
OpenMM
.
Two possible enhancements that have not been implemented are
Two possible enhancements that have not been implemented are
1) Include uncertainties with propagation of errors
1) Include uncertainties with propagation of errors
...
...
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