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tsoc
openmm
Commits
d2fd6cee
Commit
d2fd6cee
authored
Jan 21, 2016
by
peastman
Browse files
Merge pull request #1356 from peastman/condadocs
Updated documentation on installing to discuss conda
parents
3a0e748c
aafe10bc
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docs-source/developerguide/conf.py
docs-source/developerguide/conf.py
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docs-source/usersguide/application.rst
docs-source/usersguide/application.rst
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docs-source/usersguide/conf.py
docs-source/usersguide/conf.py
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docs-source/developerguide/conf.py
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d2fd6cee
...
...
@@ -92,7 +92,7 @@ pygments_style = 'sphinx'
# The theme to use for HTML and HTML Help pages. See the documentation for
# a list of builtin themes.
html_theme
=
'a
gogo
'
html_theme
=
'a
labaster
'
# Theme options are theme-specific and customize the look and feel of a theme
# further. For a list of options available for each theme, see the
...
...
docs-source/usersguide/application.rst
View file @
d2fd6cee
...
...
@@ -38,20 +38,64 @@ Follow these instructions to install OpenMM. There also is an online
troubleshooting
guide
that
describes
common
problems
and
how
to
fix
them
(
http
://
wiki
.
simtk
.
org
/
openmm
/
FAQApp
).
There
are
two
ways
to
install
OpenMM
:
using
the
Conda
package
manager
(
http
://
conda
.
pydata
.
org
),
or
with
standalone
installers
.
(
A
third
option
is
to
compile
it
from
source
,
which
is
discussed
in
Chapter
:
ref
:`
compiling
-
openmm
-
from
-
source
-
code
`.)
Using
Conda
is
the
easier
method
,
and
is
recommended
for
most
users
.
It
is
described
first
,
and
then
the
following
sections
describe
how
to
use
the
standalone
installers
for
various
platforms
.
Installing
with
Conda
*********************
Conda
is
included
as
part
of
the
Anaconda
Python
distribution
,
which
you
can
download
from
http
://
docs
.
continuum
.
io
/
anaconda
/
install
.
This
is
a
Python
distribution
specifically
designed
for
scientific
applications
,
with
many
of
the
most
popular
mathematical
and
scientific
packages
preinstalled
.
Alternatively
you
can
use
Miniconda
(
available
from
http
://
conda
.
pydata
.
org
/
miniconda
.
html
),
which
includes
only
Python
itself
,
plus
the
Conda
package
manager
.
That
offers
a
much
smaller
initial
download
,
with
the
ability
to
then
install
only
the
packages
you
want
.
1.
Begin
by
installing
the
most
recent
64
bit
,
Python
3.
x
version
of
either
Anaconda
or
Miniconda
.
2.
(
Optional
)
If
you
want
to
run
OpenMM
on
a
GPU
,
install
CUDA
and
/
or
OpenCL
.
*
If
you
have
an
Nvidia
GPU
,
download
CUDA
7.5
from
https
://
developer
.
nvidia
.
com
/
cuda
-
downloads
.
Be
sure
to
install
both
the
drivers
and
toolkit
.
OpenCL
is
included
with
the
CUDA
drivers
.
*
If
you
have
an
AMD
GPU
and
are
using
Linux
or
Windows
,
download
the
latest
version
of
the
Catalyst
driver
from
http
://
support
.
amd
.
com
.
On
OS
X
,
OpenCL
is
included
with
the
operating
system
and
is
supported
on
OS
X
10.10.3
or
later
.
3.
Open
a
command
line
terminal
and
type
the
following
command
::
conda
install
-
c
omnia
openmm
4.
Verify
your
installation
by
typing
the
following
command
:
::
python
-
m
simtk
.
testInstallation
This
command
confirms
that
OpenMM
is
installed
,
checks
whether
GPU
acceleration
is
available
(
via
the
OpenCL
and
/
or
CUDA
platforms
),
and
verifies
that
all
platforms
produce
consistent
results
.
..
_installing
-
on
-
mac
-
os
-
x
:
Installing
on
Mac
OS
X
**********************
OpenMM
works
on
Mac
OS
X
10.7
or
later
.
..
note
::
The
OpenCL
implementations
on
all
recent
versions
of
Mac
OS
X
contain
serious
bugs
that
make
them
unsuitable
for
use
with
OpenMM
.
GPU
acceleration
is
therefore
only
supported
with
the
CUDA
platform
.
This
limits
it
to
only
Nvidia
GPUs
,
not
AMD
or
Intel
GPUs
.
OpenMM
works
on
Mac
OS
X
10.7
or
later
.
OpenCL
is
supported
on
OS
X
10.10.3
or
later
.
1.
Download
the
pre
-
compiled
binary
of
OpenMM
for
Mac
OS
X
,
then
double
click
1.
Download
the
pre
-
compiled
binary
of
OpenMM
for
Mac
OS
X
from
https
://
simtk
.
org
/
project
/
xml
/
downloads
.
xml
?
group_id
=
161
,
then
double
click
the
.
zip
file
to
expand
it
.
2.
If
you
have
not
already
done
so
,
install
Apple
’
s
Xcode
developer
tools
from
...
...
@@ -61,7 +105,7 @@ and tell it to install the command line tools. With Xcode 4.2 and earlier, the
command
line
tools
are
automatically
installed
when
you
install
Xcode
.)
3.
(
Optional
)
If
you
have
an
Nvidia
GPU
and
want
to
use
the
CUDA
platform
,
download
CUDA
7.
0
from
https
://
developer
.
nvidia
.
com
/
cuda
-
downloads
.
Be
sure
to
download
CUDA
7.
5
from
https
://
developer
.
nvidia
.
com
/
cuda
-
downloads
.
Be
sure
to
install
both
the
drivers
and
toolkit
.
4.
(
Optional
)
If
you
plan
to
use
the
CPU
platform
,
it
is
recommended
that
you
...
...
@@ -116,7 +160,8 @@ produce an error. You will only see this option if your laptop has two GPUs
Installing
on
Linux
*******************
1.
Download
the
pre
-
compiled
binary
of
OpenMM
for
Linux
,
then
double
click
the
1.
Download
the
pre
-
compiled
binary
of
OpenMM
for
Linux
from
https
://
simtk
.
org
/
project
/
xml
/
downloads
.
xml
?
group_id
=
161
,
then
double
click
the
.
zip
file
to
expand
it
.
2.
Make
sure
you
have
Python
2.6
or
higher
(
earlier
versions
will
not
work
)
and
...
...
@@ -126,7 +171,7 @@ into a console window.
3.
(
Optional
)
If
you
want
to
run
OpenMM
on
a
GPU
,
install
CUDA
and
/
or
OpenCL
.
*
If
you
have
an
Nvidia
GPU
,
download
CUDA
7.
0
from
*
If
you
have
an
Nvidia
GPU
,
download
CUDA
7.
5
from
https
://
developer
.
nvidia
.
com
/
cuda
-
downloads
.
Be
sure
to
install
both
the
drivers
and
toolkit
.
OpenCL
is
included
with
the
CUDA
drivers
.
*
If
you
have
an
AMD
GPU
,
download
the
latest
version
of
the
Catalyst
driver
...
...
@@ -180,7 +225,8 @@ platforms produce consistent results.
Installing
on
Windows
*********************
1.
Download
the
pre
-
compiled
binary
of
OpenMM
for
Windows
,
then
double
click
the
1.
Download
the
pre
-
compiled
binary
of
OpenMM
for
Windows
from
https
://
simtk
.
org
/
project
/
xml
/
downloads
.
xml
?
group_id
=
161
,
then
double
click
the
.
zip
file
to
expand
it
.
Move
the
files
to
:
file
:`
C
:\\
Program
Files
\\
OpenMM
`.
2.
Make
sure
you
have
the
64
-
bit
version
of
Python
3.3
or
3.4
(
other
versions
will
not
...
...
@@ -197,7 +243,7 @@ and ignore it.)
4.
(
Optional
)
If
you
want
to
run
OpenMM
on
a
GPU
,
install
CUDA
and
/
or
OpenCL
.
*
If
you
have
an
Nvidia
GPU
,
download
CUDA
7.
0
from
*
If
you
have
an
Nvidia
GPU
,
download
CUDA
7.
5
from
https
://
developer
.
nvidia
.
com
/
cuda
-
downloads
.
Be
sure
to
install
both
the
drivers
and
toolkit
.
OpenCL
is
included
with
the
CUDA
drivers
.
*
If
you
have
an
AMD
GPU
,
download
the
latest
version
of
the
Catalyst
driver
...
...
docs-source/usersguide/conf.py
View file @
d2fd6cee
...
...
@@ -92,7 +92,7 @@ pygments_style = 'sphinx'
# The theme to use for HTML and HTML Help pages. See the documentation for
# a list of builtin themes.
html_theme
=
'a
gogo
'
html_theme
=
'a
labaster
'
# Theme options are theme-specific and customize the look and feel of a theme
# further. For a list of options available for each theme, see the
...
...
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