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lammps/lib/colvars/Install.py
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Install.py
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#!/usr/bin/env python
# Install.py tool to do automate build of Colvars
from __future__ import print_function
import sys,os,subprocess
# help message
help = """
Syntax from src dir: make lib-colvars args="-m machine -e suffix"
Syntax from lib/colvars dir: python Install.py -m machine -e suffix
specify -m and optionally -e, order does not matter
-m = peform a clean 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 g++" # build COLVARS lib with GNU g++ compiler
"""
# print error message or help
def error(str=None):
if not str: print(help)
else: print("ERROR"),str
sys.exit()
# parse args
args = sys.argv[1:]
nargs = len(args)
if nargs == 0: error()
machine = None
extraflag = False
iarg = 0
while iarg < nargs:
if args[iarg] == "-m":
if iarg+2 > len(args): error()
machine = args[iarg+1]
iarg += 2
elif args[iarg] == "-e":
if iarg+2 > len(args): error()
extraflag = True
suffix = args[iarg+1]
iarg += 2
else: error()
# set lib from working dir
cwd = os.getcwd()
lib = os.path.basename(cwd)
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 gen_colvars_makefile_machine(machine, machine_flags):
"""Generate Makefile.machine for Colvars given the compiler flags"""
machine_makefile = open("Makefile.%s" % machine, 'w')
machine_makefile.write('''# -*- makefile -*- to build Colvars module with %s
COLVARS_LIB = libcolvars.a
COLVARS_OBJ_DIR =
CXX = %s
CXXFLAGS = %s %s
AR = %s
ARFLAGS = %s
SHELL = %s
include Makefile.common
.PHONY: default clean
default: $(COLVARS_LIB) Makefile.lammps
clean:
-rm -f $(COLVARS_OBJS) $(COLVARS_LIB)
''' % (machine, machine_flags['CC'],
machine_flags['CCFLAGS'], machine_flags['SHFLAGS'] ,
machine_flags['ARCHIVE'], machine_flags['ARFLAGS'],
machine_flags['SHELL']))
if not os.path.exists("Makefile.%s" % machine):
machine_flags = get_lammps_machine_flags(machine)
gen_colvars_makefile_machine(machine, machine_flags)
if not os.path.exists("Makefile.%s" % machine):
error("lib/%s/Makefile.%s does not exist" % (lib,machine))
# create Makefile.auto as copy of Makefile.machine
# reset EXTRAMAKE if requested
lines = open("Makefile.%s" % machine,'r').readlines()
fp = open("Makefile.auto",'w')
for line in lines:
words = line.split()
if len(words) == 3 and extraflag and \
words[0] == "EXTRAMAKE" and words[1] == '=':
line = line.replace(words[2],"Makefile.lammps.%s" % suffix)
fp.write(line)
fp.close()
# make the library via Makefile.auto
try:
import multiprocessing
n_cpus = multiprocessing.cpu_count()
except:
n_cpus = 1
print("Building lib%s.a ..." % lib)
cmd = ["make -f Makefile.auto clean"]
print(subprocess.check_output(cmd, shell=True).decode())
cmd = ["make -f Makefile.auto -j%d" % n_cpus]
print(subprocess.check_output(cmd, shell=True).decode())
if os.path.exists("lib%s.a" % lib): print("Build was successful")
else: error("Build of lib/%s/lib%s.a was NOT successful" % (lib,lib))
if not os.path.exists("Makefile.lammps"):
print("lib/%s/Makefile.lammps was NOT created" % lib)
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