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Sun, Nov 10, 02:43
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rLAMMPS lammps
Install.py
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#!/usr/bin/env python
# Install.py tool to download, unpack, build, and link to the MS-CG library
# used to automate the steps described in the README file in this dir
from
__future__
import
print_function
import
sys
,
os
,
re
,
subprocess
# help message
help
=
"""
Syntax from src dir: make lib-mscg args="-p [path] -m [suffix]"
or: make lib-mscg args="-b -m [suffix]"
Syntax from lib dir: python Install.py -p [path] -m [suffix]
Syntax from lib dir: python Install.py -b -m [suffix]
specify one or more options, order does not matter
-b = download and build MS-CG library
-p = specify folder of existing MS-CG installation
-m = machine suffix specifies which src/Make/Makefile.suffix to use
default suffix = g++_simple
Example:
make lib-mscg args="-b -m serial " # download/build in lib/mscg/MSCG-release-master with settings compatible with "make serial"
make lib-mscg args="-b -m mpi " # download/build in lib/mscg/MSCG-release-master with settings compatible with "make mpi"
make lib-mscg args="-p /usr/local/mscg-release " # use existing MS-CG installation in /usr/local/mscg-release
"""
# settings
url
=
"http://github.com/uchicago-voth/MSCG-release/archive/master.tar.gz"
tarfile
=
"MS-CG-master.tar.gz"
tardir
=
"MSCG-release-master"
# print error message or help
def
error
(
str
=
None
):
if
not
str
:
print
(
help
)
else
:
print
(
"ERROR"
,
str
)
sys
.
exit
()
# expand to full path name
# process leading '~' or relative path
def
fullpath
(
path
):
return
os
.
path
.
abspath
(
os
.
path
.
expanduser
(
path
))
def
which
(
program
):
def
is_exe
(
fpath
):
return
os
.
path
.
isfile
(
fpath
)
and
os
.
access
(
fpath
,
os
.
X_OK
)
fpath
,
fname
=
os
.
path
.
split
(
program
)
if
fpath
:
if
is_exe
(
program
):
return
program
else
:
for
path
in
os
.
environ
[
"PATH"
]
.
split
(
os
.
pathsep
):
path
=
path
.
strip
(
'"'
)
exe_file
=
os
.
path
.
join
(
path
,
program
)
if
is_exe
(
exe_file
):
return
exe_file
return
None
def
geturl
(
url
,
fname
):
if
which
(
'curl'
)
!=
None
:
cmd
=
'curl -L -o "
%s
"
%s
'
%
(
fname
,
url
)
elif
which
(
'wget'
)
!=
None
:
cmd
=
'wget -O "
%s
"
%s
'
%
(
fname
,
url
)
else
:
error
(
"cannot find 'wget' or 'curl' to download source code"
)
txt
=
subprocess
.
check_output
(
cmd
,
stderr
=
subprocess
.
STDOUT
,
shell
=
True
)
return
txt
# parse args
args
=
sys
.
argv
[
1
:]
nargs
=
len
(
args
)
if
nargs
==
0
:
error
()
homepath
=
"."
homedir
=
tardir
buildflag
=
False
pathflag
=
False
linkflag
=
True
msuffix
=
"g++_simple"
iarg
=
0
while
iarg
<
nargs
:
if
args
[
iarg
]
==
"-p"
:
if
iarg
+
2
>
nargs
:
error
()
mscgpath
=
fullpath
(
args
[
iarg
+
1
])
pathflag
=
True
iarg
+=
2
elif
args
[
iarg
]
==
"-m"
:
if
iarg
+
2
>
nargs
:
error
()
msuffix
=
args
[
iarg
+
1
]
iarg
+=
2
elif
args
[
iarg
]
==
"-b"
:
buildflag
=
True
iarg
+=
1
else
:
error
()
homepath
=
fullpath
(
homepath
)
homedir
=
"
%s
/
%s
"
%
(
homepath
,
homedir
)
if
(
pathflag
):
if
not
os
.
path
.
isdir
(
mscgpath
):
error
(
"MS-CG path does not exist"
)
homedir
=
mscgpath
if
(
buildflag
and
pathflag
):
error
(
"Cannot use -b and -p flag at the same time"
)
if
(
not
buildflag
and
not
pathflag
):
error
(
"Have to use either -b or -p flag"
)
# download and unpack MS-CG tarfile
if
buildflag
:
print
(
"Downloading MS-CG ..."
)
geturl
(
url
,
"
%s
/
%s
"
%
(
homepath
,
tarfile
))
print
(
"Unpacking MS-CG tarfile ..."
)
if
os
.
path
.
exists
(
"
%s
/
%s
"
%
(
homepath
,
tardir
)):
cmd
=
'rm -rf "
%s
/
%s
"'
%
(
homepath
,
tardir
)
subprocess
.
check_output
(
cmd
,
stderr
=
subprocess
.
STDOUT
,
shell
=
True
)
cmd
=
'cd "
%s
"; tar -xzvf
%s
'
%
(
homepath
,
tarfile
)
subprocess
.
check_output
(
cmd
,
stderr
=
subprocess
.
STDOUT
,
shell
=
True
)
os
.
remove
(
"
%s
/
%s
"
%
(
homepath
,
tarfile
))
if
os
.
path
.
basename
(
homedir
)
!=
tardir
:
if
os
.
path
.
exists
(
homedir
):
cmd
=
'rm -rf "
%s
"'
%
homedir
subprocess
.
check_output
(
cmd
,
stderr
=
subprocess
.
STDOUT
,
shell
=
True
)
os
.
rename
(
"
%s
/
%s
"
%
(
homepath
,
tardir
),
homedir
)
# build MS-CG
if
buildflag
:
print
(
"Building MS-CG ..."
)
if
os
.
path
.
exists
(
"
%s
/src/Make/Makefile.
%s
"
%
(
homedir
,
msuffix
)):
cmd
=
'cd "
%s
/src"; cp Make/Makefile.
%s
.; make -f Makefile.
%s
'
%
\
(
homedir
,
msuffix
,
msuffix
)
elif
os
.
path
.
exists
(
"Makefile.
%s
"
%
msuffix
):
cmd
=
'cd "
%s
/src"; cp ../../Makefile.
%s
.; make -f Makefile.
%s
'
%
\
(
homedir
,
msuffix
,
msuffix
)
else
:
error
(
"Cannot find Makefile.
%s
"
%
msuffix
)
txt
=
subprocess
.
check_output
(
cmd
,
stderr
=
subprocess
.
STDOUT
,
shell
=
True
)
print
(
txt
.
decode
(
'UTF-8'
))
if
not
os
.
path
.
exists
(
"Makefile.lammps"
):
print
(
"Creating Makefile.lammps"
)
if
os
.
path
.
exists
(
"Makefile.lammps.
%s
"
%
msuffix
):
cmd
=
'cp Makefile.lammps.
%s
Makefile.lammps'
%
msuffix
else
:
cmd
=
'cp Makefile.lammps.default Makefile.lammps'
subprocess
.
check_output
(
cmd
,
stderr
=
subprocess
.
STDOUT
,
shell
=
True
)
else
:
print
(
"Makefile.lammps exists. Please check its settings"
)
# create 2 links in lib/mscg to MS-CG src dir
if
linkflag
:
print
(
"Creating links to MS-CG include and lib files"
)
if
os
.
path
.
isfile
(
"includelink"
)
or
os
.
path
.
islink
(
"includelink"
):
os
.
remove
(
"includelink"
)
if
os
.
path
.
isfile
(
"liblink"
)
or
os
.
path
.
islink
(
"liblink"
):
os
.
remove
(
"liblink"
)
cmd
=
'ln -s "
%s
/src" includelink'
%
homedir
subprocess
.
check_output
(
cmd
,
stderr
=
subprocess
.
STDOUT
,
shell
=
True
)
cmd
=
'ln -s "
%s
/src" liblink'
%
homedir
subprocess
.
check_output
(
cmd
,
stderr
=
subprocess
.
STDOUT
,
shell
=
True
)
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