git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14592 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2016-02-15 15:30:15 +00:00
parent 729ba2cc21
commit a70623ee43
2 changed files with 51 additions and 14 deletions

View File

@ -37,12 +37,45 @@ print "installing lammps.py in Python site-packages dir"
os.chdir('../python') # in case invoked via make in src dir
# extract version string from header
fp = open('../src/version.h','r')
txt=fp.read().split('"')[1].split()
verstr=txt[0]+txt[1]+txt[2]
fp.close()
from distutils.core import setup
sys.argv = ["setup.py","install"] # as if had run "python setup.py install"
setup(name = "lammps",
version = "15May15",
author = "Steve Plimpton",
author_email = "sjplimp@sandia.gov",
url = "http://lammps.sandia.gov",
description = "LAMMPS molecular dynamics library",
py_modules = ["lammps"])
from distutils.sysconfig import get_python_lib
import site
tryuser=False
try:
sys.argv = ["setup.py","install"] # as if had run "python setup.py install"
setup(name = "lammps",
version = verstr,
author = "Steve Plimpton",
author_email = "sjplimp@sandia.gov",
url = "http://lammps.sandia.gov",
description = "LAMMPS molecular dynamics library",
py_modules = ["lammps"],
data_files = [(get_python_lib(), ["../src/liblammps.so"])])
except:
tryuser=True
print "Installation into global site-packages dir failed.\nTrying user site dir %s now." % site.USER_SITE
if tryuser:
try:
sys.argv = ["setup.py","install","--user"] # as if had run "python setup.py install --user"
setup(name = "lammps",
version = verstr,
author = "Steve Plimpton",
author_email = "sjplimp@sandia.gov",
url = "http://lammps.sandia.gov",
description = "LAMMPS molecular dynamics library",
py_modules = ["lammps"],
data_files = [(site.USER_SITE, ["../src/liblammps.so"])])
except:
print "Installation into user site package dir failed.\nGo to ../python and install manually."

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@ -39,17 +39,21 @@ class lammps:
modpath = dirname(abspath(getsourcefile(lambda:0)))
# load liblammps.so by default
# if name = "g++", load liblammps_g++.so
# load liblammps.so unless name is given.
# e.g. if name = "g++", load liblammps_g++.so
# try loading the LAMMPS shared object from the location
# of lammps.py with an absolute path (so that LD_LIBRARY_PATH
# does not need to be set for regular installations.
# fall back to loading with a relative path, which typically
# requires LD_LIBRARY_PATH to be set appropriately.
try:
if not name: self.lib = CDLL(join(modpath,"liblammps.so"),RTLD_GLOBAL)
else: self.lib = CDLL(join(modpath,"liblammps_%s.so" % name),RTLD_GLOBAL)
except:
type,value,tb = sys.exc_info()
traceback.print_exception(type,value,tb)
raise OSError,"Could not load LAMMPS dynamic library from %s" % modpath
if not name: self.lib = CDLL("liblammps.so",RTLD_GLOBAL)
else: self.lib = CDLL("liblammps_%s.so" % name,RTLD_GLOBAL)
# if no ptr provided, create an instance of LAMMPS
# don't know how to pass an MPI communicator from PyPar
# but we can pass an MPI communicator from mpi4py v2.0.0 and later