add local makefile overrides to be compatible with standard suffixes
This commit is contained in:
Axel Kohlmeyer
@ -116,10 +116,24 @@ if buildflag:
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if buildflag:
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print("Building MS-CG ...")
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cmd = 'cd "%s/src"; cp Make/Makefile.%s .; make -f Makefile.%s' % \
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(homedir,msuffix,msuffix)
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if os.path.exists("%s/src/Make/Makefile.%s" % (homedir,msuffix)):
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cmd = 'cd "%s/src"; cp Make/Makefile.%s .; make -f Makefile.%s' % \
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(homedir,msuffix,msuffix)
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elif os.path.exists("Makefile.%s" % msuffix):
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cmd = 'cd "%s/src"; cp ../../Makefile.%s .; make -f Makefile.%s' % \
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(homedir,msuffix,msuffix)
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else:
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error("Cannot find Makefile.%s" % msuffix)
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txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
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print(txt.decode('UTF-8'))
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if not os.path.exists("Makefile.lammps"):
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print("Creating Makefile.lammps")
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if os.path.exists("Makefile.lammps.%s" % msuffix):
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cmd = 'cp Makefile.lammps.%s Makefile.lammps' % msuffix
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else:
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cmd = 'cp Makefile.lammps.default Makefile.lammps'
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subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
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else: print("Makefile.lammps exists. Please check its settings")
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# create 2 links in lib/mscg to MS-CG src dir
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5
lib/mscg/Makefile.lammps.default
Normal file
5
lib/mscg/Makefile.lammps.default
Normal file
@ -0,0 +1,5 @@
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# Settings that the LAMMPS build will import when this package library is used
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mscg_SYSINC =
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mscg_SYSLIB = -lgsl -lgslcblas
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mscg_SYSPATH =
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5
lib/mscg/Makefile.lammps.mpi
Normal file
5
lib/mscg/Makefile.lammps.mpi
Normal file
@ -0,0 +1,5 @@
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# Settings that the LAMMPS build will import when this package library is used
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mscg_SYSINC =
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mscg_SYSLIB = -lgsl -lgslcblas
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mscg_SYSPATH =
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5
lib/mscg/Makefile.lammps.serial
Normal file
5
lib/mscg/Makefile.lammps.serial
Normal file
@ -0,0 +1,5 @@
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# Settings that the LAMMPS build will import when this package library is used
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mscg_SYSINC =
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mscg_SYSLIB = -lgsl -lgslcblas
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mscg_SYSPATH =
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104
lib/mscg/Makefile.mpi
Normal file
104
lib/mscg/Makefile.mpi
Normal file
@ -0,0 +1,104 @@
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# This Makefile is meant for use after
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# module load gsl/2.2.1+gcc-6.1
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# module load gcc/6.1
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# It also requires LAPACK
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# Module names refer to those on any of RCC's clusters at UChicago.
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# This makefile does NOT include GROMACS reading or MKL (sparse matrix)
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# It uses the gcc/g++ compiler (v4.9+) for C++11 support
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# 1) Try this first (as it is the easiest)
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NO_GRO_LIBS = -lgsl -lgslcblas
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# 2) If it does not find your libraries automatically, you can specify them manually
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# # A) Set the GSL_LIB to the location of your GSL library's lib directory (must be V2+)
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GSL_LIB = /software/gsl-2.2.1-el6-x86_64+gcc-6.1/lib
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# # B) Set the LAPACK_DIR to the location of your LAPACK library base directory
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LAPACK_LIB = $(HOME)/local/lapack-3.7.0
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# # C) Uncomment this next line and then run again (after cleaning up any object files)
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#NO_GRO_LIBS = -L$(GSL_LIB) -L$(LAPACK_LIB) -lgsl -lgslcblas -llapack -lm
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OPT = -O2
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NO_GRO_LDFLAGS = $(OPT)
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NO_GRO_CFLAGS = $(OPT)
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DIMENSION = 3
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CC = mpicc
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COMMON_SOURCE = control_input.h fm_output.h force_computation.h geometry.h interaction_hashing.h interaction_model.h matrix.h splines.h topology.h trajectory_input.h misc.h mscg.h
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NO_GRO_COMMON_OBJECTS = control_input.o fm_output.o force_computation.o geometry.o interaction_hashing.o interaction_model.o matrix.o splines.o topology.o trajectory_input_no_gro.o misc.o
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# Target executables
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# The library for LAMMPS is lib_mscg.a
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libmscg.a: mscg.o $(NO_GRO_COMMON_OBJECTS)
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ar rvs libmscg.a *.o
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newfm_no_gro.x: newfm.o $(NO_GRO_COMMON_OBJECTS)
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$(CC) $(NO_GRO_LDFLAGS) -o $@ newfm.o $(NO_GRO_COMMON_OBJECTS) -D"_exclude_gromacs=1" $(NO_GRO_LIBS)
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combinefm_no_gro.x: combinefm.o batch_fm_combination.o $(NO_GRO_COMMON_OBJECTS)
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$(CC) $(NO_GRO_LDFLAGS) -o $@ combinefm.o batch_fm_combination.o $(NO_GRO_COMMON_OBJECTS) -D"_exclude_gromacs=1" $(NO_GRO_LIBS)
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rangefinder_no_gro.x: rangefinder.o range_finding.o $(NO_GRO_COMMON_OBJECTS)
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$(CC) $(NO_GRO_LDFLAGS) -o $@ rangefinder.o range_finding.o $(NO_GRO_COMMON_OBJECTS) -D"_exclude_gromacs=1" $(NO_GRO_LIBS)
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# Target objects
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mscg.o: mscg.cpp $(COMMON_SOURCE) range_finding.o
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$(CC) $(NO_GRO_CFLAGS) -c mscg.cpp -o mscg.o $(NO_GRO_LIBS)
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newfm.o: newfm.cpp $(COMMON_SOURCE)
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$(CC) $(NO_GRO_CFLAGS) -c newfm.cpp
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combinefm.o: combinefm.cpp batch_fm_combination.h $(COMMON_SOURCE)
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$(CC) $(NO_GRO_CFLAGS) -c combinefm.cpp
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rangefinder.o: rangefinder.cpp range_finding.h $(COMMON_SOURCE)
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$(CC) $(NO_GRO_CFLAGS) -c rangefinder.cpp
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scalarfm.o: scalarfm.cpp $(COMMON_SOURCE)
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$(CC) $(NO_GRO_CFLAGS) -c scalarfm.cpp
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batch_fm_combination.o: batch_fm_combination.cpp batch_fm_combination.h external_matrix_routines.h misc.h
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$(CC) $(NO_GRO_CFLAGS) -c batch_fm_combination.cpp
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control_input.o: control_input.cpp control_input.h misc.h
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$(CC) $(NO_GRO_CFLAGS) -c control_input.cpp
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geometry.o: geometry.cpp geometry.h
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$(CC) $(NO_GRO_CFLAGS) -c geometry.cpp -DDIMENSION=$(DIMENSION)
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fm_output.o: fm_output.cpp fm_output.h force_computation.h misc.h
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$(CC) $(NO_GRO_CFLAGS) -c fm_output.cpp
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force_computation.o: force_computation.cpp force_computation.h interaction_model.h matrix.h trajectory_input.h misc.h
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$(CC) $(NO_GRO_CFLAGS) -c force_computation.cpp -DDIMENSION=$(DIMENSION)
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interaction_hashing.o: interaction_hashing.cpp interaction_hashing.h
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$(CC) $(NO_GRO_CFLAGS) -c interaction_hashing.cpp
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interaction_model.o: interaction_model.cpp interaction_model.h control_input.h interaction_hashing.h topology.h misc.h
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$(CC) $(NO_GRO_CFLAGS) -c interaction_model.cpp -DDIMENSION=$(DIMENSION)
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matrix.o: matrix.cpp matrix.h control_input.h external_matrix_routines.h interaction_model.h misc.h
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$(CC) $(NO_GRO_CFLAGS) -c matrix.cpp -DDIMENSION=$(DIMENSION)
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misc.o: misc.cpp misc.h
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$(CC) $(NO_GRO_CFLAGS) -c misc.cpp
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range_finding.o: range_finding.cpp range_finding.h force_computation.h interaction_model.h matrix.h misc.h
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$(CC) $(NO_GRO_CFLAGS) -c range_finding.cpp -DDIMENSION=$(DIMENSION)
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splines.o: splines.cpp splines.h interaction_model.h
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$(CC) $(NO_GRO_CFLAGS) -c splines.cpp -DDIMENSION=$(DIMENSION)
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topology.o: topology.cpp topology.h interaction_model.h misc.h
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$(CC) $(NO_GRO_CFLAGS) -c topology.cpp -DDIMENSION=$(DIMENSION)
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trajectory_input_no_gro.o: trajectory_input.cpp trajectory_input.h control_input.h misc.h
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$(CC) $(NO_GRO_CFLAGS) -c trajectory_input.cpp -D"_exclude_gromacs=1" -o trajectory_input_no_gro.o
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# Other convenient commands
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clean:
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rm *.[o]
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all: libmscg.a newfm_no_gro.x rangefinder_no_gro.x combinefm_no_gro.x
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104
lib/mscg/Makefile.serial
Normal file
104
lib/mscg/Makefile.serial
Normal file
@ -0,0 +1,104 @@
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# This Makefile is meant for use after
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# module load gsl/2.2.1+gcc-6.1
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# module load gcc/6.1
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# It also requires LAPACK
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# Module names refer to those on any of RCC's clusters at UChicago.
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# This makefile does NOT include GROMACS reading or MKL (sparse matrix)
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# It uses the gcc/g++ compiler (v4.9+) for C++11 support
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# 1) Try this first (as it is the easiest)
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NO_GRO_LIBS = -lgsl -lgslcblas
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# 2) If it does not find your libraries automatically, you can specify them manually
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# # A) Set the GSL_LIB to the location of your GSL library's lib directory (must be V2+)
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GSL_LIB = /software/gsl-2.2.1-el6-x86_64+gcc-6.1/lib
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# # B) Set the LAPACK_DIR to the location of your LAPACK library base directory
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LAPACK_LIB = $(HOME)/local/lapack-3.7.0
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# # C) Uncomment this next line and then run again (after cleaning up any object files)
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#NO_GRO_LIBS = -L$(GSL_LIB) -L$(LAPACK_LIB) -lgsl -lgslcblas -llapack -lm
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OPT = -O2
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NO_GRO_LDFLAGS = $(OPT)
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NO_GRO_CFLAGS = $(OPT)
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DIMENSION = 3
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CC = g++
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COMMON_SOURCE = control_input.h fm_output.h force_computation.h geometry.h interaction_hashing.h interaction_model.h matrix.h splines.h topology.h trajectory_input.h misc.h mscg.h
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NO_GRO_COMMON_OBJECTS = control_input.o fm_output.o force_computation.o geometry.o interaction_hashing.o interaction_model.o matrix.o splines.o topology.o trajectory_input_no_gro.o misc.o
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# Target executables
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# The library for LAMMPS is lib_mscg.a
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libmscg.a: mscg.o $(NO_GRO_COMMON_OBJECTS)
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ar rvs libmscg.a *.o
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newfm_no_gro.x: newfm.o $(NO_GRO_COMMON_OBJECTS)
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$(CC) $(NO_GRO_LDFLAGS) -o $@ newfm.o $(NO_GRO_COMMON_OBJECTS) -D"_exclude_gromacs=1" $(NO_GRO_LIBS)
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combinefm_no_gro.x: combinefm.o batch_fm_combination.o $(NO_GRO_COMMON_OBJECTS)
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$(CC) $(NO_GRO_LDFLAGS) -o $@ combinefm.o batch_fm_combination.o $(NO_GRO_COMMON_OBJECTS) -D"_exclude_gromacs=1" $(NO_GRO_LIBS)
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rangefinder_no_gro.x: rangefinder.o range_finding.o $(NO_GRO_COMMON_OBJECTS)
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$(CC) $(NO_GRO_LDFLAGS) -o $@ rangefinder.o range_finding.o $(NO_GRO_COMMON_OBJECTS) -D"_exclude_gromacs=1" $(NO_GRO_LIBS)
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# Target objects
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mscg.o: mscg.cpp $(COMMON_SOURCE) range_finding.o
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$(CC) $(NO_GRO_CFLAGS) -c mscg.cpp -o mscg.o $(NO_GRO_LIBS)
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newfm.o: newfm.cpp $(COMMON_SOURCE)
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$(CC) $(NO_GRO_CFLAGS) -c newfm.cpp
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combinefm.o: combinefm.cpp batch_fm_combination.h $(COMMON_SOURCE)
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$(CC) $(NO_GRO_CFLAGS) -c combinefm.cpp
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rangefinder.o: rangefinder.cpp range_finding.h $(COMMON_SOURCE)
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$(CC) $(NO_GRO_CFLAGS) -c rangefinder.cpp
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scalarfm.o: scalarfm.cpp $(COMMON_SOURCE)
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$(CC) $(NO_GRO_CFLAGS) -c scalarfm.cpp
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batch_fm_combination.o: batch_fm_combination.cpp batch_fm_combination.h external_matrix_routines.h misc.h
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$(CC) $(NO_GRO_CFLAGS) -c batch_fm_combination.cpp
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control_input.o: control_input.cpp control_input.h misc.h
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$(CC) $(NO_GRO_CFLAGS) -c control_input.cpp
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geometry.o: geometry.cpp geometry.h
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$(CC) $(NO_GRO_CFLAGS) -c geometry.cpp -DDIMENSION=$(DIMENSION)
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fm_output.o: fm_output.cpp fm_output.h force_computation.h misc.h
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$(CC) $(NO_GRO_CFLAGS) -c fm_output.cpp
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force_computation.o: force_computation.cpp force_computation.h interaction_model.h matrix.h trajectory_input.h misc.h
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$(CC) $(NO_GRO_CFLAGS) -c force_computation.cpp -DDIMENSION=$(DIMENSION)
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interaction_hashing.o: interaction_hashing.cpp interaction_hashing.h
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$(CC) $(NO_GRO_CFLAGS) -c interaction_hashing.cpp
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interaction_model.o: interaction_model.cpp interaction_model.h control_input.h interaction_hashing.h topology.h misc.h
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$(CC) $(NO_GRO_CFLAGS) -c interaction_model.cpp -DDIMENSION=$(DIMENSION)
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matrix.o: matrix.cpp matrix.h control_input.h external_matrix_routines.h interaction_model.h misc.h
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$(CC) $(NO_GRO_CFLAGS) -c matrix.cpp -DDIMENSION=$(DIMENSION)
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misc.o: misc.cpp misc.h
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$(CC) $(NO_GRO_CFLAGS) -c misc.cpp
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range_finding.o: range_finding.cpp range_finding.h force_computation.h interaction_model.h matrix.h misc.h
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$(CC) $(NO_GRO_CFLAGS) -c range_finding.cpp -DDIMENSION=$(DIMENSION)
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splines.o: splines.cpp splines.h interaction_model.h
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$(CC) $(NO_GRO_CFLAGS) -c splines.cpp -DDIMENSION=$(DIMENSION)
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topology.o: topology.cpp topology.h interaction_model.h misc.h
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$(CC) $(NO_GRO_CFLAGS) -c topology.cpp -DDIMENSION=$(DIMENSION)
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trajectory_input_no_gro.o: trajectory_input.cpp trajectory_input.h control_input.h misc.h
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$(CC) $(NO_GRO_CFLAGS) -c trajectory_input.cpp -D"_exclude_gromacs=1" -o trajectory_input_no_gro.o
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# Other convenient commands
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clean:
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rm *.[o]
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all: libmscg.a newfm_no_gro.x rangefinder_no_gro.x combinefm_no_gro.x
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