def get_compiler_and_build_flag():
try:
sys.argv.remove('-openmp')
openmp_flag = '-openmp'
assert get_openmp_flag(), 'your system must support openmp'
except ValueError:
openmp_flag = ''
try:
install_type = sys.argv[1]
except IndexError:
install_type = ''
try:
import numpy as np
has_numpy = True
except ImportError:
has_numpy = False
default_compiler = DEFAULT_MAC_COMPILER if sys.platform == 'darwin' else DEFAULT_LINUX_COMPILER
compiler = os.environ.get('COMPILER', default_compiler)
print('using compiler = {}'.format(compiler))
amberhome = os.environ.get('AMBERHOME', '')
amberlib = '-amberlib' if amberhome else ''
if amberlib:
build_flag_ = amberlib
else:
if has_numpy and find_lib('openblas'):
prefix = sys.prefix
# likely having openblas?
build_flag_ = '--with-netcdf={prefix} --with-blas={prefix} \
--with-bzlib={prefix} --with-zlib={prefix} \
-openblas -noarpack'.format(prefix=prefix)
elif has_numpy:
try:
blas_prefix = np.__config__.blas_opt_info['library_dirs'][0].strip('lib')
lapack_prefix = np.__config__.lapack_opt_info['library_dirs'][0].strip('lib')
build_flag_ = '-noarpack --with-blas={blas_prefix} --with-lapack={lapack_prefix}'.format(blas_prefix=blas_prefix, lapack_prefix=lapack_prefix)
except (KeyError, IndexError):
build_flag_ = '-noarpack'
else:
# user gets lucky?
build_flag_ = '-noarpack'
if sys.platform == 'darwin':
build_flag = DEFAULT_MAC_BUILD
else:
build_flag = ' '.join(('-shared', build_flag_, amberlib, openmp_flag))
if install_type == 'github':
print('install libcpptraj from github')
os.system('git clone https://github.com/Amber-MD/cpptraj')
else:
print('install libcpptraj from current ./cpptraj folder')
return compiler, build_flag
def get_compiler_and_build_flag():
try:
sys.argv.remove('-openmp')
openmp_flag = '-openmp'
assert get_openmp_flag(), 'your system must support openmp'
except ValueError:
openmp_flag = ''
try:
install_type = sys.argv[1]
except IndexError:
install_type = ''
try:
import numpy as np
has_numpy = True
except ImportError:
has_numpy = False
compiler = os.environ.get('COMPILER', 'gnu')
if sys.platform == 'darwin':
compiler = DEFAULT_MAC_COMPILER
amberhome = os.environ.get('AMBERHOME', '')
amberlib = '-amberlib' if amberhome else ''
if has_numpy and find_lib('openblas'):
prefix = sys.prefix
# likely having openblas?
build_flag_ = '--with-netcdf={prefix} --with-blas={prefix} \
--with-bzlib={prefix} --with-zlib={prefix} \
-openblas -noarpack'.format(prefix=prefix)
elif has_numpy:
try:
blas_prefix = np.__config__.blas_opt_info['library_dirs'][0].strip(
'lib')
lapack_prefix = np.__config__.lapack_opt_info['library_dirs'][
0].strip('lib')
build_flag_ = '-noarpack --with-blas={blas_prefix} --with-lapack={lapack_prefix}'.format(
blas_prefix=blas_prefix, lapack_prefix=lapack_prefix)
except (KeyError, IndexError):
build_flag_ = '-noarpack'
else:
# user gets lucky?
build_flag_ = '-noarpack'
if sys.platform == 'darwin':
build_flag = DEFAULT_MAC_BUILD
else:
build_flag = ' '.join(('-shared', build_flag_, amberlib, openmp_flag))
if install_type == 'github':
print('install libcpptraj from github')
os.system('git clone https://github.com/Amber-MD/cpptraj')
else:
print('install libcpptraj from current ./cpptraj folder')
return compiler, build_flag
def get_compiler_and_build_flag():
args = parse_args()
openmp_flag = '-openmp' if args.openmp else ''
if openmp_flag:
# we turn off OSX openmp anyway, so do not need to check
if not IS_OSX:
assert get_openmp_flag(), 'your system must support openmp'
install_type = args.install_type
debug = '-debug' if args.debug else ''
try:
import numpy as np
has_numpy = True
except ImportError:
has_numpy = False
# better name for COMPILER?
# cpptraj: ./configure gnu
# e.g: COMPILER=gnu python ./scripts/install_libcpptraj.py
os_dependent_default_compiler = 'clang' if IS_OSX else 'gnu'
compiler_env = os.environ.get('COMPILER',
'') # intel | pgi | clang | cray?
if compiler_env:
print('libcpptraj: Using COMPILER env = ', compiler_env)
compiler = compiler_env
else:
compiler = os_dependent_default_compiler
cxx = os.getenv('CXX')
if cxx:
print('Using preset CXX', cxx)
compiler = ''
if compiler == 'gnu':
ensure_gnu()
amberhome = os.environ.get('AMBERHOME', '')
amberlib = '-amberlib' if amberhome and args.amberlib else ''
prefix = sys.prefix
if has_numpy and find_lib('openblas'):
# likely having openblas?
build_flag_ = ('--with-netcdf={prefix} --with-blas={prefix} '
'-openblas -noarpack'.format(prefix=prefix))
elif has_numpy:
print('has_numpy but can not find openblas')
print('try blas and lapack')
try:
blas_prefix = np.__config__.blas_opt_info['library_dirs'][0].strip(
'lib')
lapack_prefix = np.__config__.lapack_opt_info['library_dirs'][
0].strip('lib')
build_flag_ = (
'-noarpack --with-blas={blas_prefix} --with-lapack={lapack_prefix}'
.format(blas_prefix=blas_prefix, lapack_prefix=lapack_prefix))
except (KeyError, IndexError):
build_flag_ = '-noarpack'
else:
# user gets lucky?
build_flag_ = '-noarpack'
zip_stuff = ' --with-bzlib={prefix} --with-zlib={prefix} '.format(
prefix=prefix)
build_flag_ += zip_stuff
if IS_OSX:
build_flag = ' '.join((DEFAULT_MAC_BUILD, amberlib))
else:
build_flag = '--requires-flink ' + ' '.join(
('-shared', build_flag_, amberlib, openmp_flag))
# FIXME: remove --requires-flink if https://github.com/Amber-MD/cpptraj/issues/585 is resolved
build_flag = ' '.join((build_flag, debug, '-nosanderlib'))
if install_type == 'github':
print('install libcpptraj from github')
subprocess.check_call(
'git clone https://github.com/Amber-MD/cpptraj'.split())
else:
print('install libcpptraj from current ./cpptraj folder')
return compiler, build_flag