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tsoc
openmm
Commits
b7730b84
Commit
b7730b84
authored
Nov 19, 2014
by
peastman
Browse files
Updated instructions on running the test installation script
parent
ab767c49
Changes
4
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16 additions
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25 deletions
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-25
docs-source/usersguide/application.rst
docs-source/usersguide/application.rst
+11
-17
examples/CMakeLists.txt
examples/CMakeLists.txt
+1
-1
examples/testInstallation.py
examples/testInstallation.py
+0
-6
install.sh
install.sh
+4
-1
No files found.
docs-source/usersguide/application.rst
View file @
b7730b84
...
@@ -105,14 +105,12 @@ example,
...
@@ -105,14 +105,12 @@ example,
export
OPENMM_CUDA_COMPILER
=/
opt
/
CUDA
/
cuda
-
6.0
/
bin
/
nvcc
export
OPENMM_CUDA_COMPILER
=/
opt
/
CUDA
/
cuda
-
6.0
/
bin
/
nvcc
7.
Verify
your
installation
by
running
the
:
file
:`
testInstallation
.
py
`
script
found
in
7.
Verify
your
installation
by
typing
the
following
command
:
the
:
file
:`
examples
`
folder
of
your
OpenMM
installation
.
To
run
it
,
cd
to
the
examples
folder
and
type
::
::
python
testInstallation
.
py
python
-
m
simtk
.
testInstallation
This
script
confirms
that
OpenMM
is
installed
,
checks
whether
GPU
acceleration
This
command
confirms
that
OpenMM
is
installed
,
checks
whether
GPU
acceleration
is
available
(
via
the
OpenCL
and
/
or
CUDA
platforms
),
and
verifies
that
all
is
available
(
via
the
OpenCL
and
/
or
CUDA
platforms
),
and
verifies
that
all
platforms
produce
consistent
results
.
platforms
produce
consistent
results
.
...
@@ -186,15 +184,13 @@ example,
...
@@ -186,15 +184,13 @@ example,
export
OPENMM_CUDA_COMPILER
=/
opt
/
CUDA
/
cuda
-
6.0
/
bin
/
nvcc
export
OPENMM_CUDA_COMPILER
=/
opt
/
CUDA
/
cuda
-
6.0
/
bin
/
nvcc
7.
Verify
your
installation
by
running
the
:
file
:`
testInstallation
.
py
`
script
found
in
7.
Verify
your
installation
by
typing
the
following
command
:
the
:
file
:`
examples
`
folder
of
your
OpenMM
installation
.
To
run
it
,
:
command
:`
cd
`
to
the
:
file
:`
examples
`
folder
and
type
::
::
python
testInstallation
.
py
python
-
m
simtk
.
testInstallation
This
script
confirms
that
OpenMM
is
installed
,
checks
whether
GPU
acceleration
This
command
confirms
that
OpenMM
is
installed
,
checks
whether
GPU
acceleration
is
available
(
via
th
at
OpenCL
and
/
or
CUDA
platforms
),
and
verifies
that
all
is
available
(
via
th
e
OpenCL
and
/
or
CUDA
platforms
),
and
verifies
that
all
platforms
produce
consistent
results
.
platforms
produce
consistent
results
.
..
_installing
-
on
-
windows
:
..
_installing
-
on
-
windows
:
...
@@ -272,15 +268,13 @@ your PATH.
...
@@ -272,15 +268,13 @@ your PATH.
not
set
,
it
will
assume
plugins
are
in
the
default
location
(:
file
:`
C
:\\
Program
not
set
,
it
will
assume
plugins
are
in
the
default
location
(:
file
:`
C
:\\
Program
Files
\\
OpenMM
\\
lib
\\
plugins
`
or
:
file
:`
C
:\\
Program
Files
(
x86
)\\
OpenMM
\\
lib
\\
plugins
`).
Files
\\
OpenMM
\\
lib
\\
plugins
`
or
:
file
:`
C
:\\
Program
Files
(
x86
)\\
OpenMM
\\
lib
\\
plugins
`).
7.
Verify
your
installation
by
running
the
:
file
:`
testInstallation
.
py
`
script
found
in
7.
Verify
your
installation
by
typing
the
following
command
:
the
:
file
:`
examples
`
folder
of
your
OpenMM
installation
.
To
run
it
,
open
a
command
window
,
:
command
:`
cd
`
to
the
:
file
:`
examples
`
folder
,
and
type
::
::
python
testInstallation
.
py
python
-
m
simtk
.
testInstallation
This
script
confirms
that
OpenMM
is
installed
,
checks
whether
GPU
acceleration
This
command
confirms
that
OpenMM
is
installed
,
checks
whether
GPU
acceleration
is
available
(
via
th
at
OpenCL
and
/
or
CUDA
platforms
),
and
verifies
that
all
is
available
(
via
th
e
OpenCL
and
/
or
CUDA
platforms
),
and
verifies
that
all
platforms
produce
consistent
results
.
platforms
produce
consistent
results
.
..
_running
-
simulations
:
..
_running
-
simulations
:
...
...
examples/CMakeLists.txt
View file @
b7730b84
...
@@ -93,7 +93,7 @@ FOREACH(EX_ROOT ${F_EXAMPLES})
...
@@ -93,7 +93,7 @@ FOREACH(EX_ROOT ${F_EXAMPLES})
INSTALL
(
FILES
${
EX_ROOT
}
.f90 DESTINATION examples
)
INSTALL
(
FILES
${
EX_ROOT
}
.f90 DESTINATION examples
)
ENDFOREACH
(
EX_ROOT
${
F_EXAMPLES
}
)
ENDFOREACH
(
EX_ROOT
${
F_EXAMPLES
}
)
INSTALL
(
FILES simulateAmber.py simulatePdb.py simulateGromacs.py
testInstallation.py
benchmark.py argon-chemical-potential.py input.inpcrd input.prmtop input.pdb input.gro input.top 5dfr_minimized.pdb 5dfr_solv-cube_equil.pdb
INSTALL
(
FILES simulateAmber.py simulatePdb.py simulateGromacs.py benchmark.py argon-chemical-potential.py input.inpcrd input.prmtop input.pdb input.gro input.top 5dfr_minimized.pdb 5dfr_solv-cube_equil.pdb
DESTINATION examples
)
DESTINATION examples
)
INSTALL
(
FILES VisualStudio/HelloArgon.vcproj
INSTALL
(
FILES VisualStudio/HelloArgon.vcproj
...
...
examples/testInstallation.py
deleted
100644 → 0
View file @
ab767c49
from
__future__
import
print_function
# First make sure OpenMM is installed.
from
simtk
import
testInstallation
testInstallation
.
run_tests
()
install.sh
View file @
b7730b84
...
@@ -51,7 +51,10 @@ then
...
@@ -51,7 +51,10 @@ then
# Print instructions to the user.
# Print instructions to the user.
echo
echo
echo
"Installation is complete."
echo
"Installation is complete. You should now test your installation to make sure"
echo
"it is working correctly by typing the following command:"
echo
echo
"python -m simtk.testInstallation"
else
else
echo
echo
echo
"INSTALLATION FAILED"
echo
"INSTALLATION FAILED"
...
...
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