BYE BYE MAKEFILE ninja !
49
Makefile
@ -1,49 +0,0 @@
|
|||||||
BLUE=[34m
|
|
||||||
BLACK=(B[m
|
|
||||||
|
|
||||||
|
|
||||||
.PHONY: doc src ocaml build binary
|
|
||||||
|
|
||||||
default:
|
|
||||||
@echo -----------------------------------------------
|
|
||||||
@echo To set up the environment, run
|
|
||||||
@echo ./setup_environment.sh
|
|
||||||
@echo
|
|
||||||
@echo To compile everything, run
|
|
||||||
@echo make build
|
|
||||||
@echo
|
|
||||||
@echo To compile a binary distribution for export, run
|
|
||||||
@echo make binary
|
|
||||||
@echo -----------------------------------------------
|
|
||||||
|
|
||||||
ifndef QPACKAGE_ROOT
|
|
||||||
build:
|
|
||||||
@echo -------------------- Error --------------------
|
|
||||||
@echo QPACKAGE_ROOT undefined.
|
|
||||||
@echo Run
|
|
||||||
@echo ./setup_environment.sh
|
|
||||||
@echo or
|
|
||||||
@echo source quantum_package.rc
|
|
||||||
@echo -----------------------------------------------
|
|
||||||
else
|
|
||||||
build:
|
|
||||||
$(MAKE) -C src
|
|
||||||
$(MAKE) -C ocaml
|
|
||||||
endif
|
|
||||||
|
|
||||||
binary:
|
|
||||||
$(QPACKAGE_ROOT)/scripts/make_binary.sh
|
|
||||||
|
|
||||||
doc:
|
|
||||||
$(MAKE) -C doc
|
|
||||||
|
|
||||||
src:
|
|
||||||
$(MAKE) -C src
|
|
||||||
|
|
||||||
ocaml:
|
|
||||||
$(MAKE) ocaml/Qptypes.ml
|
|
||||||
|
|
||||||
veryclean:
|
|
||||||
rm -rf EZFIO
|
|
||||||
rm -rf resultsFile
|
|
||||||
$(MAKE) -C src veryclean
|
|
@ -9,9 +9,9 @@ import sys
|
|||||||
import glob
|
import glob
|
||||||
from os.path import join
|
from os.path import join
|
||||||
from collections import namedtuple
|
from collections import namedtuple
|
||||||
|
from collections import defaultdict
|
||||||
|
|
||||||
try:
|
try:
|
||||||
from module_handler import file_dependency
|
|
||||||
from module_handler import get_dict_module_boss, get_dict_genealogy_desc
|
from module_handler import get_dict_module_boss, get_dict_genealogy_desc
|
||||||
from read_compilation_cfg import get_compilation_option
|
from read_compilation_cfg import get_compilation_option
|
||||||
from docopt import docopt
|
from docopt import docopt
|
||||||
@ -296,32 +296,55 @@ def ninja_symlink_build(path_module, l_symlink):
|
|||||||
# o ._ ._ _|_ (_| / \ ._ _ _. | _
|
# o ._ ._ _|_ (_| / \ ._ _ _. | _
|
||||||
# | | |_) | | \_/ o | | | (_| |< (/_
|
# | | |_) | | \_/ o | | | (_| |< (/_
|
||||||
# |
|
# |
|
||||||
def get_l_irp_for_module(path_module_abs):
|
def get_l_file_for_module(path_module_abs):
|
||||||
'''
|
'''
|
||||||
return the list of irp.f in a module
|
return the list of irp.f in a module
|
||||||
'''
|
'''
|
||||||
dump = []
|
l_irp = []
|
||||||
|
l_src = []
|
||||||
|
l_obj = []
|
||||||
|
|
||||||
|
l_template = []
|
||||||
|
|
||||||
for f in os.listdir(path_module_abs):
|
for f in os.listdir(path_module_abs):
|
||||||
if f.endswith(".irp.f"):
|
if f.endswith(".template.f"):
|
||||||
dump.append(join(path_module_abs, f))
|
l_template.append(join(path_module_abs, f))
|
||||||
if f == "EZFIO.cfg":
|
elif f.endswith(".irp.f"):
|
||||||
dump.append(join(path_module_abs, "ezfio_interface.irp.f"))
|
l_irp.append(join(path_module_abs, f))
|
||||||
return dump
|
elif any(f.endswith("{0}".format(i)) for i in [".f",
|
||||||
|
".f90",
|
||||||
|
".c",
|
||||||
|
".cpp",
|
||||||
|
".cxx"]):
|
||||||
|
l_src.append(join(path_module_abs, f))
|
||||||
|
obj = '{0}.o'.format(os.path.splitext(f)[0])
|
||||||
|
l_obj.append(join(path_module_abs, obj))
|
||||||
|
elif f == "EZFIO.cfg":
|
||||||
|
l_irp.append(join(path_module_abs, "ezfio_interface.irp.f"))
|
||||||
|
|
||||||
|
d = dict()
|
||||||
|
d["l_irp"] = l_irp
|
||||||
|
d["l_src"] = l_src
|
||||||
|
d["l_obj"] = l_obj
|
||||||
|
d["l_template"] = l_template
|
||||||
|
|
||||||
|
return d
|
||||||
|
|
||||||
|
|
||||||
def get_irp_dependency(d_info_module):
|
def get_file_dependency(d_info_module):
|
||||||
"""
|
"""
|
||||||
For a module return all the irp.f90 file who depend
|
For a module return all the irp.f90 file who depend
|
||||||
"""
|
"""
|
||||||
d_irp = dict()
|
d_irp = defaultdict(dict)
|
||||||
|
|
||||||
for module, l_children in d_info_module.iteritems():
|
for module, l_children in d_info_module.iteritems():
|
||||||
|
|
||||||
dump = get_l_irp_for_module(module.abs)
|
for key, values in get_l_file_for_module(module.abs).iteritems():
|
||||||
for children in l_children:
|
d_irp[module][key] = values
|
||||||
dump.extend(get_l_irp_for_module(children.abs))
|
|
||||||
|
|
||||||
d_irp[module] = dump
|
for children in l_children:
|
||||||
|
for key, values in get_l_file_for_module(children.abs).iteritems():
|
||||||
|
d_irp[module][key].extend(values)
|
||||||
|
|
||||||
return d_irp
|
return d_irp
|
||||||
|
|
||||||
@ -377,20 +400,22 @@ def ninja_irpf90_make_build(path_module, l_needed_molule, d_irp):
|
|||||||
# D e p e n d a n c y #
|
# D e p e n d a n c y #
|
||||||
# ~#~#~#~#~#~#~#~#~#~ #
|
# ~#~#~#~#~#~#~#~#~#~ #
|
||||||
|
|
||||||
l_irp_need = d_irp[path_module]
|
l_irp_need = d_irp[path_module]["l_irp"]
|
||||||
|
l_src = d_irp[path_module]["l_src"]
|
||||||
|
l_obj = d_irp[path_module]["l_obj"]
|
||||||
|
l_template = d_irp[path_module]["l_template"]
|
||||||
|
|
||||||
if l_needed_molule:
|
if l_needed_molule:
|
||||||
l_destination = ["l_symlink_{0}".format(path_module.rel)]
|
l_destination = ["l_symlink_{0}".format(path_module.rel)]
|
||||||
else:
|
else:
|
||||||
l_destination = []
|
l_destination = []
|
||||||
|
|
||||||
str_depend = " ".join(l_irp_need + l_destination)
|
str_depend = " ".join(l_irp_need + l_destination + l_src + l_template)
|
||||||
|
|
||||||
# ~#~#~#~#~#~#~#~#~#~#~ #
|
# ~#~#~#~#~#~#~#~#~#~#~ #
|
||||||
# N i n j a _ b u i l d #
|
# N i n j a _ b u i l d #
|
||||||
# ~#~#~#~#~#~#~#~#~#~#~ #
|
# ~#~#~#~#~#~#~#~#~#~#~ #
|
||||||
|
|
||||||
l_src, l_obj = file_dependency(path_module.rel)
|
|
||||||
l_include_dir = ["-I {0}".format(m.rel) for m in l_needed_molule]
|
l_include_dir = ["-I {0}".format(m.rel) for m in l_needed_molule]
|
||||||
|
|
||||||
l_string = [
|
l_string = [
|
||||||
@ -467,9 +492,6 @@ def get_dict_binaries(mode="development"):
|
|||||||
Example : The module Full_CI can produce the binary SCF
|
Example : The module Full_CI can produce the binary SCF
|
||||||
so you dont need to use at all the module Hartree-Fock
|
so you dont need to use at all the module Hartree-Fock
|
||||||
"""
|
"""
|
||||||
|
|
||||||
from collections import defaultdict
|
|
||||||
|
|
||||||
d_binaries = defaultdict(list)
|
d_binaries = defaultdict(list)
|
||||||
|
|
||||||
# Create d_binaries
|
# Create d_binaries
|
||||||
@ -628,7 +650,7 @@ if __name__ == "__main__":
|
|||||||
|
|
||||||
d_genealogy = get_dict_genealogy_desc()
|
d_genealogy = get_dict_genealogy_desc()
|
||||||
d_genealogy_path = dict_module_genelogy_path(d_genealogy)
|
d_genealogy_path = dict_module_genelogy_path(d_genealogy)
|
||||||
d_irp = get_irp_dependency(d_genealogy_path)
|
d_irp = get_file_dependency(d_genealogy_path)
|
||||||
|
|
||||||
d_binaries_production = get_dict_binaries("production")
|
d_binaries_production = get_dict_binaries("production")
|
||||||
d_binaries_development = get_dict_binaries("development")
|
d_binaries_development = get_dict_binaries("development")
|
||||||
|
@ -1,6 +0,0 @@
|
|||||||
# Define here all new external source files and objects.Don't forget to prefix the
|
|
||||||
# object files with IRPF90_temp/
|
|
||||||
SRC=
|
|
||||||
OBJ=
|
|
||||||
|
|
||||||
include $(QPACKAGE_ROOT)/src/Makefile.common
|
|
@ -1,6 +0,0 @@
|
|||||||
# Define here all new external source files and objects.Don't forget to prefix the
|
|
||||||
# object files with IRPF90_temp/
|
|
||||||
SRC=bitmasks_module.f90
|
|
||||||
OBJ=IRPF90_temp/bitmasks_module.o
|
|
||||||
|
|
||||||
include $(QPACKAGE_ROOT)/src/Makefile.common
|
|
@ -1,6 +1,16 @@
|
|||||||
# Define here all new external source files and objects.Don't forget to prefix the
|
IRPF90 = irpf90 #-a -d
|
||||||
# object files with IRPF90_temp/
|
FC = gfortran
|
||||||
|
FCFLAGS= -O2 -ffree-line-length-none -I .
|
||||||
|
NINJA = ninja
|
||||||
|
AR = ar
|
||||||
|
RANLIB = ranlib
|
||||||
|
|
||||||
SRC=
|
SRC=
|
||||||
OBJ=
|
OBJ=
|
||||||
|
LIB=
|
||||||
|
|
||||||
include $(QPACKAGE_ROOT)/src/Makefile.common
|
include irpf90.make
|
||||||
|
export
|
||||||
|
|
||||||
|
irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile
|
||||||
|
$(IRPF90)
|
||||||
|
@ -1,6 +1,16 @@
|
|||||||
# Define here all new external source files and objects.Don't forget to prefix the
|
IRPF90 = irpf90 #-a -d
|
||||||
# object files with IRPF90_temp/
|
FC = gfortran
|
||||||
|
FCFLAGS= -O2 -ffree-line-length-none -I .
|
||||||
|
NINJA = ninja
|
||||||
|
AR = ar
|
||||||
|
RANLIB = ranlib
|
||||||
|
|
||||||
SRC=
|
SRC=
|
||||||
OBJ=
|
OBJ=
|
||||||
|
LIB=
|
||||||
|
|
||||||
include $(QPACKAGE_ROOT)/src/Makefile.common
|
include irpf90.make
|
||||||
|
export
|
||||||
|
|
||||||
|
irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile
|
||||||
|
$(IRPF90)
|
||||||
|
Before Width: | Height: | Size: 91 KiB After Width: | Height: | Size: 88 KiB |
@ -1,6 +1,16 @@
|
|||||||
# Define here all new external source files and objects.Don't forget to prefix the
|
IRPF90 = irpf90 #-a -d
|
||||||
# object files with IRPF90_temp/
|
FC = gfortran
|
||||||
|
FCFLAGS= -O2 -ffree-line-length-none -I .
|
||||||
|
NINJA = ninja
|
||||||
|
AR = ar
|
||||||
|
RANLIB = ranlib
|
||||||
|
|
||||||
SRC=
|
SRC=
|
||||||
OBJ=
|
OBJ=
|
||||||
|
LIB=
|
||||||
|
|
||||||
include $(QPACKAGE_ROOT)/src/Makefile.common
|
include irpf90.make
|
||||||
|
export
|
||||||
|
|
||||||
|
irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile
|
||||||
|
$(IRPF90)
|
||||||
|
@ -1,6 +1,16 @@
|
|||||||
# Define here all new external source files and objects.Don't forget to prefix the
|
IRPF90 = irpf90 #-a -d
|
||||||
# object files with IRPF90_temp/
|
FC = gfortran
|
||||||
|
FCFLAGS= -O2 -ffree-line-length-none -I .
|
||||||
|
NINJA = ninja
|
||||||
|
AR = ar
|
||||||
|
RANLIB = ranlib
|
||||||
|
|
||||||
SRC=
|
SRC=
|
||||||
OBJ=
|
OBJ=
|
||||||
|
LIB=
|
||||||
|
|
||||||
include $(QPACKAGE_ROOT)/src/Makefile.common
|
include irpf90.make
|
||||||
|
export
|
||||||
|
|
||||||
|
irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile
|
||||||
|
$(IRPF90)
|
||||||
|
Before Width: | Height: | Size: 108 KiB After Width: | Height: | Size: 105 KiB |
@ -1,6 +1,16 @@
|
|||||||
# Define here all new external source files and objects.Don't forget to prefix the
|
IRPF90 = irpf90 #-a -d
|
||||||
# object files with IRPF90_temp/
|
FC = gfortran
|
||||||
|
FCFLAGS= -O2 -ffree-line-length-none -I .
|
||||||
|
NINJA = ninja
|
||||||
|
AR = ar
|
||||||
|
RANLIB = ranlib
|
||||||
|
|
||||||
SRC=
|
SRC=
|
||||||
OBJ=
|
OBJ=
|
||||||
|
LIB=
|
||||||
|
|
||||||
include $(QPACKAGE_ROOT)/src/Makefile.common
|
include irpf90.make
|
||||||
|
export
|
||||||
|
|
||||||
|
irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile
|
||||||
|
$(IRPF90)
|
||||||
|
@ -1,6 +1,16 @@
|
|||||||
# Define here all new external source files and objects.Don't forget to prefix the
|
IRPF90 = irpf90 #-a -d
|
||||||
# object files with IRPF90_temp/
|
FC = gfortran
|
||||||
|
FCFLAGS= -O2 -ffree-line-length-none -I .
|
||||||
|
NINJA = ninja
|
||||||
|
AR = ar
|
||||||
|
RANLIB = ranlib
|
||||||
|
|
||||||
SRC=
|
SRC=
|
||||||
OBJ=
|
OBJ=
|
||||||
|
LIB=
|
||||||
|
|
||||||
include $(QPACKAGE_ROOT)/src/Makefile.common
|
include irpf90.make
|
||||||
|
export
|
||||||
|
|
||||||
|
irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile
|
||||||
|
$(IRPF90)
|
||||||
|
Before Width: | Height: | Size: 92 KiB After Width: | Height: | Size: 88 KiB |
@ -1,6 +1,16 @@
|
|||||||
# Define here all new external source files and objects.Don't forget to prefix the
|
IRPF90 = irpf90 #-a -d
|
||||||
# object files with IRPF90_temp/
|
FC = gfortran
|
||||||
|
FCFLAGS= -O2 -ffree-line-length-none -I .
|
||||||
|
NINJA = ninja
|
||||||
|
AR = ar
|
||||||
|
RANLIB = ranlib
|
||||||
|
|
||||||
SRC=
|
SRC=
|
||||||
OBJ=
|
OBJ=
|
||||||
|
LIB=
|
||||||
|
|
||||||
include $(QPACKAGE_ROOT)/src/Makefile.common
|
include irpf90.make
|
||||||
|
export
|
||||||
|
|
||||||
|
irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile
|
||||||
|
$(IRPF90)
|
||||||
|
@ -1,6 +1,16 @@
|
|||||||
# Define here all new external source files and objects.Don't forget to prefix the
|
IRPF90 = irpf90 #-a -d
|
||||||
# object files with IRPF90_temp/
|
FC = gfortran
|
||||||
|
FCFLAGS= -O2 -ffree-line-length-none -I .
|
||||||
|
NINJA = ninja
|
||||||
|
AR = ar
|
||||||
|
RANLIB = ranlib
|
||||||
|
|
||||||
SRC=
|
SRC=
|
||||||
OBJ=
|
OBJ=
|
||||||
|
LIB=
|
||||||
|
|
||||||
include $(QPACKAGE_ROOT)/src/Makefile.common
|
include irpf90.make
|
||||||
|
export
|
||||||
|
|
||||||
|
irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile
|
||||||
|
$(IRPF90)
|
||||||
|
Before Width: | Height: | Size: 109 KiB After Width: | Height: | Size: 106 KiB |
@ -1,6 +1,16 @@
|
|||||||
# Define here all new external source files and objects.Don't forget to prefix the
|
IRPF90 = irpf90 #-a -d
|
||||||
# object files with IRPF90_temp/
|
FC = gfortran
|
||||||
|
FCFLAGS= -O2 -ffree-line-length-none -I .
|
||||||
|
NINJA = ninja
|
||||||
|
AR = ar
|
||||||
|
RANLIB = ranlib
|
||||||
|
|
||||||
SRC=
|
SRC=
|
||||||
OBJ=
|
OBJ=
|
||||||
|
LIB=
|
||||||
|
|
||||||
include $(QPACKAGE_ROOT)/src/Makefile.common
|
include irpf90.make
|
||||||
|
export
|
||||||
|
|
||||||
|
irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile
|
||||||
|
$(IRPF90)
|
||||||
|
@ -1,6 +0,0 @@
|
|||||||
# Define here all new external source files and objects.Don't forget to prefix the
|
|
||||||
# object files with IRPF90_temp/
|
|
||||||
SRC=
|
|
||||||
OBJ=
|
|
||||||
|
|
||||||
include $(QPACKAGE_ROOT)/src/Makefile.common
|
|
@ -1,6 +1,16 @@
|
|||||||
# Define here all new external source files and objects.Don't forget to prefix the
|
IRPF90 = irpf90 #-a -d
|
||||||
# object files with IRPF90_temp/
|
FC = gfortran
|
||||||
|
FCFLAGS= -O2 -ffree-line-length-none -I .
|
||||||
|
NINJA = ninja
|
||||||
|
AR = ar
|
||||||
|
RANLIB = ranlib
|
||||||
|
|
||||||
SRC=
|
SRC=
|
||||||
OBJ=
|
OBJ=
|
||||||
|
LIB=
|
||||||
|
|
||||||
include $(QPACKAGE_ROOT)/src/Makefile.common
|
include irpf90.make
|
||||||
|
export
|
||||||
|
|
||||||
|
irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile
|
||||||
|
$(IRPF90)
|
||||||
|
Before Width: | Height: | Size: 59 KiB After Width: | Height: | Size: 55 KiB |
@ -1,6 +0,0 @@
|
|||||||
# Define here all new external source files and objects.Don't forget to prefix the
|
|
||||||
# object files with IRPF90_temp/
|
|
||||||
SRC=
|
|
||||||
OBJ=
|
|
||||||
|
|
||||||
include $(QPACKAGE_ROOT)/src/Makefile.common
|
|
@ -1,6 +0,0 @@
|
|||||||
# Define here all new external source files and objects.Don't forget to prefix the
|
|
||||||
# object files with IRPF90_temp/
|
|
||||||
SRC=
|
|
||||||
OBJ=
|
|
||||||
|
|
||||||
include $(QPACKAGE_ROOT)/src/Makefile.common
|
|
@ -1,6 +1,16 @@
|
|||||||
# Define here all new external source files and objects.Don't forget to prefix the
|
IRPF90 = irpf90 #-a -d
|
||||||
# object files with IRPF90_temp/
|
FC = gfortran
|
||||||
|
FCFLAGS= -O2 -ffree-line-length-none -I .
|
||||||
|
NINJA = ninja
|
||||||
|
AR = ar
|
||||||
|
RANLIB = ranlib
|
||||||
|
|
||||||
SRC=
|
SRC=
|
||||||
OBJ=
|
OBJ=
|
||||||
|
LIB=
|
||||||
|
|
||||||
include $(QPACKAGE_ROOT)/src/Makefile.common
|
include irpf90.make
|
||||||
|
export
|
||||||
|
|
||||||
|
irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile
|
||||||
|
$(IRPF90)
|
||||||
|
@ -1,6 +1,16 @@
|
|||||||
# Define here all new external source files and objects.Don't forget to prefix the
|
IRPF90 = irpf90 #-a -d
|
||||||
# object files with IRPF90_temp/
|
FC = gfortran
|
||||||
|
FCFLAGS= -O2 -ffree-line-length-none -I .
|
||||||
|
NINJA = ninja
|
||||||
|
AR = ar
|
||||||
|
RANLIB = ranlib
|
||||||
|
|
||||||
SRC=
|
SRC=
|
||||||
OBJ=
|
OBJ=
|
||||||
|
LIB=
|
||||||
|
|
||||||
include $(QPACKAGE_ROOT)/src/Makefile.common
|
include irpf90.make
|
||||||
|
export
|
||||||
|
|
||||||
|
irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile
|
||||||
|
$(IRPF90)
|
||||||
|
@ -1,6 +0,0 @@
|
|||||||
# Define here all new external source files and objects.Don't forget to prefix the
|
|
||||||
# object files with IRPF90_temp/
|
|
||||||
SRC=
|
|
||||||
OBJ=
|
|
||||||
|
|
||||||
include $(QPACKAGE_ROOT)/src/Makefile.common
|
|
@ -1,6 +0,0 @@
|
|||||||
# Define here all new external source files and objects.Don't forget to prefix the
|
|
||||||
# object files with IRPF90_temp/
|
|
||||||
SRC=
|
|
||||||
OBJ=
|
|
||||||
|
|
||||||
include $(QPACKAGE_ROOT)/src/Makefile.common
|
|
@ -1,6 +0,0 @@
|
|||||||
# Define here all new external source files and objects.Don't forget to prefix the
|
|
||||||
# object files with IRPF90_temp/
|
|
||||||
SRC=
|
|
||||||
OBJ=
|
|
||||||
|
|
||||||
include $(QPACKAGE_ROOT)/src/Makefile.common
|
|
@ -1,6 +1,16 @@
|
|||||||
# Define here all new external source files and objects.Don't forget to prefix the
|
IRPF90 = irpf90 #-a -d
|
||||||
# object files with IRPF90_temp/
|
FC = gfortran
|
||||||
|
FCFLAGS= -O2 -ffree-line-length-none -I .
|
||||||
|
NINJA = ninja
|
||||||
|
AR = ar
|
||||||
|
RANLIB = ranlib
|
||||||
|
|
||||||
SRC=
|
SRC=
|
||||||
OBJ=
|
OBJ=
|
||||||
|
LIB=
|
||||||
|
|
||||||
include $(QPACKAGE_ROOT)/src/Makefile.common
|
include irpf90.make
|
||||||
|
export
|
||||||
|
|
||||||
|
irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile
|
||||||
|
$(IRPF90)
|
||||||
|
Before Width: | Height: | Size: 64 KiB After Width: | Height: | Size: 59 KiB |
@ -1,6 +0,0 @@
|
|||||||
# Define here all new external source files and objects.Don't forget to prefix the
|
|
||||||
# object files with IRPF90_temp/
|
|
||||||
SRC=
|
|
||||||
OBJ=
|
|
||||||
|
|
||||||
include $(QPACKAGE_ROOT)/src/Makefile.common
|
|
@ -1,6 +1,16 @@
|
|||||||
# Define here all new external source files and objects.Don't forget to prefix the
|
IRPF90 = irpf90 #-a -d
|
||||||
# object files with IRPF90_temp/
|
FC = gfortran
|
||||||
SRC=pseudopot.f90
|
FCFLAGS= -O2 -ffree-line-length-none -I .
|
||||||
OBJ=IRPF90_temp/pseudopot.o
|
NINJA = ninja
|
||||||
|
AR = ar
|
||||||
|
RANLIB = ranlib
|
||||||
|
|
||||||
include $(QPACKAGE_ROOT)/src/Makefile.common
|
SRC=
|
||||||
|
OBJ=
|
||||||
|
LIB=
|
||||||
|
|
||||||
|
include irpf90.make
|
||||||
|
export
|
||||||
|
|
||||||
|
irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile
|
||||||
|
$(IRPF90)
|
||||||
|
Before Width: | Height: | Size: 38 KiB After Width: | Height: | Size: 35 KiB |
@ -1,6 +1,16 @@
|
|||||||
# Define here all new external source files and objects.Don't forget to prefix the
|
IRPF90 = irpf90 #-a -d
|
||||||
# object files with IRPF90_temp/
|
FC = gfortran
|
||||||
|
FCFLAGS= -O2 -ffree-line-length-none -I .
|
||||||
|
NINJA = ninja
|
||||||
|
AR = ar
|
||||||
|
RANLIB = ranlib
|
||||||
|
|
||||||
SRC=
|
SRC=
|
||||||
OBJ=
|
OBJ=
|
||||||
|
LIB=
|
||||||
|
|
||||||
include $(QPACKAGE_ROOT)/src/Makefile.common
|
include irpf90.make
|
||||||
|
export
|
||||||
|
|
||||||
|
irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile
|
||||||
|
$(IRPF90)
|
||||||
|
Before Width: | Height: | Size: 43 KiB After Width: | Height: | Size: 40 KiB |
@ -1,6 +0,0 @@
|
|||||||
# Define here all new external source files and objects.Don't forget to prefix the
|
|
||||||
# object files with IRPF90_temp/
|
|
||||||
SRC=
|
|
||||||
OBJ=
|
|
||||||
|
|
||||||
include $(QPACKAGE_ROOT)/src/Makefile.common
|
|
@ -1,6 +1,16 @@
|
|||||||
# Define here all new external source files and objects.Don't forget to prefix the
|
IRPF90 = irpf90 #-a -d
|
||||||
# object files with IRPF90_temp/
|
FC = gfortran
|
||||||
|
FCFLAGS= -O2 -ffree-line-length-none -I .
|
||||||
|
NINJA = ninja
|
||||||
|
AR = ar
|
||||||
|
RANLIB = ranlib
|
||||||
|
|
||||||
SRC=
|
SRC=
|
||||||
OBJ=
|
OBJ=
|
||||||
|
LIB=
|
||||||
|
|
||||||
include $(QPACKAGE_ROOT)/src/Makefile.common
|
include irpf90.make
|
||||||
|
export
|
||||||
|
|
||||||
|
irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile
|
||||||
|
$(IRPF90)
|
||||||
|
@ -1,6 +1,16 @@
|
|||||||
# Define here all new external source files and objects.Don't forget to prefix the
|
IRPF90 = irpf90 #-a -d
|
||||||
# object files with IRPF90_temp/
|
FC = gfortran
|
||||||
|
FCFLAGS= -O2 -ffree-line-length-none -I .
|
||||||
|
NINJA = ninja
|
||||||
|
AR = ar
|
||||||
|
RANLIB = ranlib
|
||||||
|
|
||||||
SRC=
|
SRC=
|
||||||
OBJ=
|
OBJ=
|
||||||
|
LIB=
|
||||||
|
|
||||||
include $(QPACKAGE_ROOT)/src/Makefile.common
|
include irpf90.make
|
||||||
|
export
|
||||||
|
|
||||||
|
irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile
|
||||||
|
$(IRPF90)
|
||||||
|
@ -1,53 +0,0 @@
|
|||||||
.PHONY: default silent
|
|
||||||
export
|
|
||||||
ifneq ($(IN_MAKE),1)
|
|
||||||
|
|
||||||
default:
|
|
||||||
@$(MAKE) -C $(QPACKAGE_ROOT)/src $$(basename $(PWD))
|
|
||||||
|
|
||||||
veryclean:
|
|
||||||
clean_modules.sh
|
|
||||||
|
|
||||||
clean:
|
|
||||||
IN_MAKE=1 make clean
|
|
||||||
|
|
||||||
else # Called by scripts/build_module.sh
|
|
||||||
|
|
||||||
default: all .gitignore
|
|
||||||
|
|
||||||
# Include the user's config
|
|
||||||
include $(QPACKAGE_ROOT)/src/Makefile.config
|
|
||||||
|
|
||||||
# Create the NEEDED_CHILDREN_MODULES variable, needed for IRPF90
|
|
||||||
NEEDED_CHILDREN_MODULES=$(shell module_handler.py print_genealogy)
|
|
||||||
|
|
||||||
# Check and update dependencies
|
|
||||||
include Makefile.depend
|
|
||||||
|
|
||||||
|
|
||||||
# Define the Makefile common variables
|
|
||||||
EZFIO_DIR=$(QPACKAGE_ROOT)/EZFIO
|
|
||||||
EZFIO=$(EZFIO_DIR)/lib/libezfio_irp.a
|
|
||||||
INCLUDE_DIRS=$(NEEDED_CHILDREN_MODULES) include
|
|
||||||
|
|
||||||
clean_links:
|
|
||||||
rm -f $(INCLUDE_DIRS) $$(basename $$PWD)
|
|
||||||
|
|
||||||
LIB+=$(EZFIO) $(MKL)
|
|
||||||
IRPF90+=$(patsubst %, -I %, $(INCLUDE_DIRS)) $(IRPF90_FLAGS)
|
|
||||||
|
|
||||||
irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile $(EZFIO) NEEDED_CHILDREN_MODULES $(wildcard *.py)
|
|
||||||
- $(IRPF90)
|
|
||||||
- update_README.py
|
|
||||||
|
|
||||||
include irpf90.make
|
|
||||||
|
|
||||||
endif
|
|
||||||
|
|
||||||
.gitignore:
|
|
||||||
$(QPACKAGE_ROOT)/scripts/create/create_gitignore.sh
|
|
||||||
|
|
||||||
# Frequent typos
|
|
||||||
clena: clean
|
|
||||||
veryclena: veryclean
|
|
||||||
vercylean: veryclean
|
|
@ -1,34 +0,0 @@
|
|||||||
OPENMP =1
|
|
||||||
PROFILE =0
|
|
||||||
DEBUG = 0
|
|
||||||
|
|
||||||
IRPF90_FLAGS+= --align=32
|
|
||||||
FC = ifort -g
|
|
||||||
#FC = cache_compile.py ifort -g # Accelerates compilation
|
|
||||||
FCFLAGS=
|
|
||||||
FCFLAGS+= -xHost
|
|
||||||
#FCFLAGS+= -xAVX
|
|
||||||
FCFLAGS+= -O2
|
|
||||||
FCFLAGS+= -ip
|
|
||||||
FCFLAGS+= -opt-prefetch
|
|
||||||
FCFLAGS+= -ftz
|
|
||||||
MKL=-mkl=parallel
|
|
||||||
NINJA=ninja
|
|
||||||
|
|
||||||
ifeq ($(PROFILE),1)
|
|
||||||
FC += -p -g
|
|
||||||
CXX += -pg
|
|
||||||
endif
|
|
||||||
|
|
||||||
ifeq ($(OPENMP),1)
|
|
||||||
FC += -openmp
|
|
||||||
IRPF90_FLAGS += --openmp
|
|
||||||
CXX += -fopenmp
|
|
||||||
endif
|
|
||||||
|
|
||||||
ifeq ($(DEBUG),1)
|
|
||||||
FC += -C -traceback -fpe0
|
|
||||||
FCFLAGS+= -axSSE2
|
|
||||||
IRPF90_FLAGS += -a
|
|
||||||
#FCFLAGS =-O0
|
|
||||||
endif
|
|
@ -1,6 +1,16 @@
|
|||||||
# Define here all new external source files and objects.Don't forget to prefix the
|
IRPF90 = irpf90 #-a -d
|
||||||
# object files with IRPF90_temp/
|
FC = gfortran
|
||||||
|
FCFLAGS= -O2 -ffree-line-length-none -I .
|
||||||
|
NINJA = ninja
|
||||||
|
AR = ar
|
||||||
|
RANLIB = ranlib
|
||||||
|
|
||||||
SRC=
|
SRC=
|
||||||
OBJ=
|
OBJ=
|
||||||
|
LIB=
|
||||||
|
|
||||||
include $(QPACKAGE_ROOT)/src/Makefile.common
|
include irpf90.make
|
||||||
|
export
|
||||||
|
|
||||||
|
irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile
|
||||||
|
$(IRPF90)
|
||||||
|
@ -1,6 +0,0 @@
|
|||||||
# Define here all new external source files and objects.Don't forget to prefix the
|
|
||||||
# object files with IRPF90_temp/
|
|
||||||
SRC=
|
|
||||||
OBJ=
|
|
||||||
|
|
||||||
include $(QPACKAGE_ROOT)/src/Makefile.common
|
|
@ -1,6 +0,0 @@
|
|||||||
# Define here all new external source files and objects.Don't forget to prefix the
|
|
||||||
# object files with IRPF90_temp/
|
|
||||||
SRC=
|
|
||||||
OBJ=
|
|
||||||
|
|
||||||
include $(QPACKAGE_ROOT)/src/Makefile.common
|
|
@ -1,6 +0,0 @@
|
|||||||
# Define here all new external source files and objects.Don't forget to prefix the
|
|
||||||
# object files with IRPF90_temp/
|
|
||||||
SRC=
|
|
||||||
OBJ=
|
|
||||||
|
|
||||||
include $(QPACKAGE_ROOT)/src/Makefile.common
|
|
@ -1,6 +0,0 @@
|
|||||||
# Define here all new external source files and objects.Don't forget to prefix the
|
|
||||||
# object files with IRPF90_temp/
|
|
||||||
SRC=
|
|
||||||
OBJ=
|
|
||||||
|
|
||||||
include $(QPACKAGE_ROOT)/src/Makefile.common
|
|
26
src/QmcChem/.gitignore
vendored
Normal file
@ -0,0 +1,26 @@
|
|||||||
|
#
|
||||||
|
# Do not modify this file. Add your ignored files to the gitignore
|
||||||
|
# (without the dot at the beginning) file.
|
||||||
|
#
|
||||||
|
IRPF90_temp
|
||||||
|
IRPF90_man
|
||||||
|
irpf90.make
|
||||||
|
tags
|
||||||
|
Makefile.depend
|
||||||
|
irpf90_entities
|
||||||
|
build.ninja
|
||||||
|
.ninja_log
|
||||||
|
.ninja_deps
|
||||||
|
Pseudo
|
||||||
|
Integrals_Monoelec
|
||||||
|
Bitmask
|
||||||
|
Integrals_Bielec
|
||||||
|
AOs
|
||||||
|
MOs
|
||||||
|
Determinants
|
||||||
|
Electrons
|
||||||
|
DensityFit
|
||||||
|
Utils
|
||||||
|
Nuclei
|
||||||
|
Ezfio_files
|
||||||
|
save_for_qmcchem
|
@ -1,6 +1,16 @@
|
|||||||
# Define here all new external source files and objects.Don't forget to prefix the
|
IRPF90 = irpf90 #-a -d
|
||||||
# object files with IRPF90_temp/
|
FC = gfortran
|
||||||
|
FCFLAGS= -O2 -ffree-line-length-none -I .
|
||||||
|
NINJA = ninja
|
||||||
|
AR = ar
|
||||||
|
RANLIB = ranlib
|
||||||
|
|
||||||
SRC=
|
SRC=
|
||||||
OBJ=
|
OBJ=
|
||||||
|
LIB=
|
||||||
|
|
||||||
include $(QPACKAGE_ROOT)/src/Makefile.common
|
include irpf90.make
|
||||||
|
export
|
||||||
|
|
||||||
|
irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile
|
||||||
|
$(IRPF90)
|
||||||
|
BIN
src/QmcChem/tree_dependency.png
Normal file
After Width: | Height: | Size: 73 KiB |
@ -1,6 +0,0 @@
|
|||||||
# Define here all new external source files and objects.Don't forget to prefix the
|
|
||||||
# object files with IRPF90_temp/
|
|
||||||
SRC=
|
|
||||||
OBJ=
|
|
||||||
|
|
||||||
include $(QPACKAGE_ROOT)/src/Makefile.common
|
|
@ -1,6 +0,0 @@
|
|||||||
# Define here all new external source files and objects.Don't forget to prefix the
|
|
||||||
# object files with IRPF90_temp/
|
|
||||||
SRC=
|
|
||||||
OBJ=
|
|
||||||
|
|
||||||
include $(QPACKAGE_ROOT)/src/Makefile.common
|
|
@ -1,6 +0,0 @@
|
|||||||
# Define here all new external source files and objects.Don't forget to prefix the
|
|
||||||
# object files with IRPF90_temp/
|
|
||||||
SRC=
|
|
||||||
OBJ=
|
|
||||||
|
|
||||||
include $(QPACKAGE_ROOT)/src/Makefile.common
|
|
@ -1,6 +0,0 @@
|
|||||||
# Define here all new external source files and objects.Don't forget to prefix the
|
|
||||||
# object files with IRPF90_temp/constants.F
|
|
||||||
SRC=map_module.f90
|
|
||||||
OBJ=IRPF90_temp/map_module.o
|
|
||||||
|
|
||||||
include $(QPACKAGE_ROOT)/src/Makefile.common
|
|