def get_lammps_machine_flags(machine):
"""Parse Makefile.machine from LAMMPS, return dictionary of compiler flags"""
if not os.path.exists("../../src/MAKE/MACHINES/Makefile.%s" % machine):
error("Cannot locate src/MAKE/MACHINES/Makefile.%s" % machine)
lines = open("../../src/MAKE/MACHINES/Makefile.%s" % machine,
'r').readlines()
machine_flags = {}
for line in lines:
line = line.partition('#')[0]
line = line.rstrip()
words = line.split()
if (len(words) > 2):
if ((words[0] == 'CC') or (words[0] == 'CCFLAGS') or
(words[0] == 'SHFLAGS') or (words[0] == 'ARCHIVE') or
(words[0] == 'ARFLAGS') or (words[0] == 'SHELL')):
machine_flags[words[0]] = ' '.join(words[2:])
return machine_flags
def get_lammps_machine_flags(machine):
"""Parse Makefile.machine from LAMMPS, return dictionary of compiler flags"""
if not os.path.exists("../../src/MAKE/MACHINES/Makefile.%s" % machine):
error("Cannot locate src/MAKE/MACHINES/Makefile.%s" % machine)
lines = open("../../src/MAKE/MACHINES/Makefile.%s" % machine,
'r').readlines()
machine_flags = {}
for line in lines:
line = line.partition('#')[0]
line = line.rstrip()
words = line.split()
if (len(words) > 2):
if ((words[0] == 'CC') or (words[0] == 'CCFLAGS')
or (words[0] == 'SHFLAGS') or (words[0] == 'ARCHIVE')
or (words[0] == 'ARFLAGS') or (words[0] == 'SHELL')):
machine_flags[words[0]] = ' '.join(words[2:])
return machine_flags
also copies EXTRAMAKE file -> Makefile.lammps
-e can set which Makefile.lammps.esuffix file is copied
-o = copy final Makefile.auto to Makefile.osuffix
Examples:
make lib-gpu args="-b" # build GPU lib with default Makefile.linux
make lib-gpu args="-m xk7 -p single -o xk7.single" # create new Makefile.xk7.single, altered for single-precision
make lib-gpu args="-m mpi -a sm_35 -p single -o mpi.mixed -b" # create new Makefile.mpi.mixed, also build GPU lib with these settings
"""
# parse args
args = sys.argv[1:]
nargs = len(args)
if nargs == 0: error(help=help)
isuffix = "linux"
hflag = aflag = pflag = eflag = 0
makeflag = 0
outflag = 0
iarg = 0
while iarg < nargs:
if args[iarg] == "-m":
if iarg + 2 > nargs: error(help=help)
isuffix = args[iarg + 1]
iarg += 2
elif args[iarg] == "-h":
if iarg + 2 > nargs: error(help=help)
hflag = 1
Example:
make lib-voronoi args="-b" # download/build in lib/voronoi/voro++-0.4.6
make lib-voronoi args="-p $HOME/voro++-0.4.6" # use existing Voro++ installation in $HOME/voro++-0.4.6
"""
# settings
version = "voro++-0.4.6"
url = "http://math.lbl.gov/voro++/download/dir/%s.tar.gz" % version
# parse args
args = sys.argv[1:]
nargs = len(args)
if nargs == 0: error(help=help)
homepath = "."
homedir = version
buildflag = False
pathflag = False
linkflag = True
iarg = 0
while iarg < nargs:
if args[iarg] == "-v":
if iarg + 2 > nargs: error(help=help)
version = args[iarg + 1]
iarg += 2
elif args[iarg] == "-p":
-m = delete all existing objects, followed by "make -f Makefile.machine"
machine = suffix of a lib/colvars/Makefile.* or of a
src/MAKE/MACHINES/Makefile.* file
-e = set EXTRAMAKE variable in Makefile.machine to Makefile.lammps.suffix
does not alter existing Makefile.machine
Examples:
make lib-colvars args="-m mpi" # build COLVARS lib with default mpi compiler wrapper
"""
# parse args
args = sys.argv[1:]
nargs = len(args)
if nargs == 0: error(help=help)
machine = None
extraflag = False
iarg = 0
while iarg < nargs:
if args[iarg] == "-m":
if iarg+2 > len(args): error(help=help)
machine = args[iarg+1]
iarg += 2
elif args[iarg] == "-e":
if iarg+2 > len(args): error(help=help)
extraflag = True
suffix = args[iarg+1]
iarg += 2
also copies EXTRAMAKE file -> Makefile.lammps
-e can set which Makefile.lammps.esuffix file is copied
-o = copy final Makefile.auto to Makefile.osuffix
Examples:
make lib-gpu args="-b" # build GPU lib with default Makefile.linux
make lib-gpu args="-m xk7 -p single -o xk7.single" # create new Makefile.xk7.single, altered for single-precision
make lib-gpu args="-m mpi -a sm_35 -p single -o mpi.mixed -b" # create new Makefile.mpi.mixed, also build GPU lib with these settings
"""
# parse args
args = sys.argv[1:]
nargs = len(args)
if nargs == 0: error(help=help)
isuffix = "linux"
hflag = aflag = pflag = eflag = 0
makeflag = 0
outflag = 0
iarg = 0
while iarg < nargs:
if args[iarg] == "-m":
if iarg+2 > nargs: error(help=help)
isuffix = args[iarg+1]
iarg += 2
elif args[iarg] == "-h":
if iarg+2 > nargs: error(help=help)
hflag = 1
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
mscgver = "1.7.3.1"
url = "https://github.com/uchicago-voth/MSCG-release/archive/%s.tar.gz" % mscgver
tarfile = "MS-CG-%s.tar.gz" % mscgver
tardir = "MSCG-release-%s" % mscgver
# parse args
args = sys.argv[1:]
nargs = len(args)
if nargs == 0: error(help=help)
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(help=help)
mscgpath = fullpath(args[iarg+1])
pathflag = True
# settings
version = '1.2.1'
# known checksums for different LATTE versions. used to validate the download.
checksums = { \
'1.1.0' : '533635721ee222d0ed2925a18fb5b294', \
'1.2.0' : '68bf0db879da5e068a71281020239ae7', \
'1.2.1' : '85ac414fdada2d04619c8f936344df14', \
}
# parse args
args = sys.argv[1:]
nargs = len(args)
if nargs == 0: error(help=help)
homepath = "."
buildflag = False
pathflag = False
suffixflag = False
linkflag = True
iarg = 0
while iarg < nargs:
if args[iarg] == "-p":
if iarg + 2 > nargs: error(help=help)
lattedir = fullpath(args[iarg + 1])
pathflag = True
iarg += 2
make lib-smd args="-b" # download/build in default lib/smd/eigen-eigen-*
make lib-smd args="-p /usr/include/eigen3" # use existing Eigen installation in /usr/include/eigen3
"""
# settings
version = '3.3.4'
tarball = "eigen.tar.gz"
# parse args
args = sys.argv[1:]
nargs = len(args)
if nargs == 0: error(help=help)
homepath = "."
homedir = "eigen3"
buildflag = False
pathflag = False
linkflag = True
iarg = 0
while iarg < nargs:
if args[iarg] == "-v":
if iarg+2 > nargs: error(help=help)
version = args[iarg+1]
iarg += 2
elif args[iarg] == "-p":
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
mscgver = "1.7.3.1"
url = "https://github.com/uchicago-voth/MSCG-release/archive/%s.tar.gz" % mscgver
tarfile = "MS-CG-%s.tar.gz" % mscgver
tardir = "MSCG-release-%s" % mscgver
# parse args
args = sys.argv[1:]
nargs = len(args)
if nargs == 0: error(help=help)
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(help=help)
mscgpath = fullpath(args[iarg + 1])
pathflag = True
#!/usr/bin/env python
# install.py tool to do a generic build of a library
# soft linked to by many of the lib/Install.py files
# used to automate the steps described in the corresponding lib/README
from __future__ import print_function
import sys,os,subprocess
sys.path.append('..')
from install_helpers import error,get_cpus
# parse args
args = sys.argv[1:]
nargs = len(args)
if nargs == 0: error()
machine = None
extraflag = 0
iarg = 0
while iarg < nargs:
if args[iarg] == "-m":
if iarg+2 > nargs: error()
machine = args[iarg+1]
iarg += 2
elif args[iarg] == "-e":
if iarg+2 > nargs: error()
extraflag = 1
suffix = args[iarg+1]
iarg += 2
version = "2.4.3"
mode = "static"
# known checksums for different PLUMED versions. used to validate the download.
checksums = { \
'2.4.2' : '88188743a6e03ef076e5377d03ebb0e7', \
'2.4.3' : 'b1be7c48971627febc11c61b70767fc5', \
'2.5b' : 'e341bdef469be1da058b8a0b97a3db22', \
}
# parse args
args = sys.argv[1:]
nargs = len(args)
if nargs == 0: error(help=help)
homepath = "."
buildflag = False
pathflag = False
suffixflag = False
linkflag = True
iarg = 0
while iarg < nargs:
if args[iarg] == "-v":
if iarg + 2 > nargs: error(help=help)
version = args[iarg + 1]
iarg += 2
elif args[iarg] == "-p":
# parse args
args = sys.argv[1:]
nargs = len(args)
homepath = "."
buildflag = True
pathflag = False
linkflag = True
iarg = 0
while iarg < nargs:
if args[iarg] == "-v":
if iarg+2 > nargs: error(help=help)
version = args[iarg+1]
iarg += 2
elif args[iarg] == "-p":
if iarg+2 > nargs: error(help=help)
scafacospath = fullpath(args[iarg+1])
pathflag = True
iarg += 2
elif args[iarg] == "-b":
buildflag = True
iarg += 1
else: error(help=help)
homepath = fullpath(homepath)
homedir = "%s/%s" % (homepath,version)
See the list of KIM model drivers here:
https://openkim.org/kim-items/model-drivers/alphabetical
See the list of all KIM models here:
https://openkim.org/kim-items/models/by-model-drivers
See the list of example KIM models included by default here:
https://openkim.org/kim-api
in the "What is in the KIM API source package?" section
"""
# parse args
args = sys.argv[1:]
nargs = len(args)
if nargs == 0: error(help=help)
thisdir = fullpath('.')
version = "kim-api-v1.9.5"
buildflag = False
everythingflag = False
addflag = False
verboseflag = False
pathflag = False
iarg = 0
while iarg < len(args):
if args[iarg] == "-v":
if iarg+2 > len(args): error(help=help)
version = args[iarg+1]
version = "2.4.3"
mode = "static"
# known checksums for different PLUMED versions. used to validate the download.
checksums = { \
'2.4.2' : '88188743a6e03ef076e5377d03ebb0e7', \
'2.4.3' : 'b1be7c48971627febc11c61b70767fc5', \
'2.5b' : 'e341bdef469be1da058b8a0b97a3db22', \
}
# parse args
args = sys.argv[1:]
nargs = len(args)
if nargs == 0: error(help=help)
homepath = "."
buildflag = False
pathflag = False
suffixflag = False
linkflag = True
iarg = 0
while iarg < nargs:
if args[iarg] == "-v":
if iarg+2 > nargs: error(help=help)
version = args[iarg+1]
iarg += 2
elif args[iarg] == "-p":
-m = parallel build of CSlib library
-s = serial build of CSlib library
-z = build CSlib library with ZMQ socket support, default = no ZMQ support
Example:
make lib-message args="-m -z" # build parallel CSlib with ZMQ support
make lib-message args="-s" # build serial CSlib with no ZMQ support
"""
# parse args
args = sys.argv[1:]
nargs = len(args)
if nargs == 0: error(help=help)
mpiflag = False
serialflag = False
zmqflag = False
iarg = 0
while iarg < nargs:
if args[iarg] == "-m":
mpiflag = True
iarg += 1
elif args[iarg] == "-s":
serialflag = True
iarg += 1
elif args[iarg] == "-z":
zmqflag = True
# settings
version = '1.2.1'
# known checksums for different LATTE versions. used to validate the download.
checksums = { \
'1.1.0' : '533635721ee222d0ed2925a18fb5b294', \
'1.2.0' : '68bf0db879da5e068a71281020239ae7', \
'1.2.1' : '85ac414fdada2d04619c8f936344df14', \
}
# parse args
args = sys.argv[1:]
nargs = len(args)
if nargs == 0: error(help=help)
homepath = "."
buildflag = False
pathflag = False
suffixflag = False
linkflag = True
iarg = 0
while iarg < nargs:
if args[iarg] == "-p":
if iarg+2 > nargs: error(help=help)
lattedir = fullpath(args[iarg+1])
pathflag = True
iarg += 2
See the list of KIM model drivers here:
https://openkim.org/kim-items/model-drivers/alphabetical
See the list of all KIM models here:
https://openkim.org/kim-items/models/by-model-drivers
See the list of example KIM models included by default here:
https://openkim.org/kim-api
in the "What is in the KIM API source package?" section
"""
# parse args
args = sys.argv[1:]
nargs = len(args)
if nargs == 0: error(help=help)
thisdir = fullpath('.')
version = "kim-api-v1.9.5"
buildflag = False
everythingflag = False
addflag = False
verboseflag = False
pathflag = False
iarg = 0
while iarg < len(args):
if args[iarg] == "-v":
if iarg + 2 > len(args): error(help=help)
version = args[iarg + 1]
