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tsoc
openmm
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dfeeca4a
Commit
dfeeca4a
authored
Nov 26, 2018
by
peastman
Browse files
Document cython as a dependency, and remove obsolete instructions
parent
f2cf8884
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docs-source/usersguide/library.rst
View file @
dfeeca4a
...
@@ -455,6 +455,7 @@ CMake.
...
@@ -455,6 +455,7 @@ CMake.
*
Python
2.7
or
later
(
http
://
www
.
python
.
org
)
*
Python
2.7
or
later
(
http
://
www
.
python
.
org
)
*
SWIG
(
http
://
www
.
swig
.
org
)
*
SWIG
(
http
://
www
.
swig
.
org
)
*
Doxygen
(
http
://
www
.
doxygen
.
org
)
*
Doxygen
(
http
://
www
.
doxygen
.
org
)
*
Cython
(
https
://
cython
.
org
)
*
For
compiling
the
CPU
platform
,
you
need
:
*
For
compiling
the
CPU
platform
,
you
need
:
...
@@ -2555,69 +2556,6 @@ Python API
...
@@ -2555,69 +2556,6 @@ Python API
**********
**********
Installing the Python API
=========================
There are currently two types of packages for installing the Python API. One
contains wrapper source code for Unix-type machines (including Linux and Mac
operating systems). You will need a C++ compiler to install it using this type
of package. The other type of installation package is a binary package which
contains compiled wrapper code for Windows machines (no compilers are needed to
install binary packages).
Installing on Windows
---------------------
OpenMM on Windows only works with Python 3.5, so make sure that version is
installed before you try installing. For Python installation packages and
instructions, go to http://python.org. We suggest that you install Python using
the default options.
Double click on the Python API Installer icon, located in the top level
directory for the OpenMM installation (by default, this is C:\Program
Files\OpenMM). This will install the OpenMM package into the Python
installation area. If you have more than one Python installation, you will be
asked which Python to use—make sure to select Python 3.5.
Installing on Linux and Mac
---------------------------
Make sure you have Python 2.7 or later installed. For Python installation
packages and instructions, go to http://python.org. If you do not have the
correct Python version, install a valid version using the default options. Most
versions of Linux and Mac OS X have a suitable Python preinstalled. You can
check by typing “\ :code:`python` |--|\ :code:`version`\ ” in a terminal window.
You must have a C++ compiler to install the OpenMM Python API. If you are using
a Mac, install Apple'
s
Xcode
development
tools
(
http
://
developer
.
apple
.
com
/
TOOLS
/
Xcode
)
to
get
the
needed
compiler
.
On
other
Unix
-
type
systems
,
install
gcc
or
clang
.
We
recommend
clang
,
since
it
produces
faster
code
than
gcc
.
The
install
.
sh
script
installs
the
Python
API
automatically
as
part
of
the
installation
process
,
so
you
probably
already
have
it
installed
.
If
for
some
reason
you
need
to
install
it
manually
,
you
can
do
that
with
the
:
code
:`
setup
.
py
`
script
included
with
OpenMM
.
Before
executing
this
script
,
you
must
set
two
environment
variables
:
:
code
:`
OPENMM_INCLUDE_PATH
`
must
point
to
the
directory
containing
OpenMM
header
files
,
and
:
code
:`
OPENMM_LIB_PATH
`
must
point
to
the
directory
containing
OpenMM
library
files
.
Assuming
OpenMM
is
installed
in
the
default
location
(\
:
code
:`/
usr
/
local
/
openmm
`\
),
you
would
type
the
following
commands
.
Note
that
if
you
are
using
the
system
Python
(
as
opposed
to
a
locally
installed
version
),
you
may
need
to
use
the
:
code
:`
sudo
`
command
when
running
:
code
:`
python
setup
.
py
install
`\
.
::
export
OPENMM_INCLUDE_PATH
=/
usr
/
local
/
openmm
/
include
export
OPENMM_LIB_PATH
=/
usr
/
local
/
openmm
/
lib
python
setup
.
py
build
python
setup
.
py
install
If
you
are
compiling
OpenMM
from
source
,
you
can
also
install
by
building
the
“
PythonInstall
”
target
:
:
code
:`
make
PythonInstall
`
OR
:
code
:`
sudo
make
PythonInstall
`
Mapping from the C++ API to the Python API
Mapping from the C++ API to the Python API
==========================================
==========================================
...
...
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