Fix for travis (add Read_compilation)

.travis.yml

@@ -15,4 +15,5 @@ script:
   - cp ./src/Makefile.config.gfortran  ./src/Makefile.config
   - ./scripts/compilation/create_ninja_build.py > build.ninja
   - ./ninja/ninja
+  - cd ocaml ; make ;
   - ./tests/unit_test/unit_test.py

ocaml/Makefile

@@ -35,7 +35,7 @@ default: $(ALL_TESTS) $(ALL_EXE) .gitignore
 executables: $(QPACKAGE_ROOT)/data/executables
 
 $(QPACKAGE_ROOT)/data/executables:
-	$(QPACKAGE_ROOT)/scripts/module/create_executables_list.sh
+	$(QPACKAGE_ROOT)/scripts/create/create_executables_list.sh
 
 external_libs:
 	opam install cryptokit core
@@ -62,11 +62,17 @@ qp_run.native: $(MLFILES) $(MLIFILES) executables
 	$(OCAMLBUILD) $*.native -use-ocamlfind $(PKGS)
 	ln -s $*.native $*
 
+ezfio.ml: ${QPACKAGE_ROOT}/EZFIO/Ocaml/ezfio.ml
+	cp ${QPACKAGE_ROOT}/EZFIO/Ocaml/ezfio.ml .
+
 qptypes_generator.byte: qptypes_generator.ml
 	$(OCAMLBUILD) qptypes_generator.byte  -use-ocamlfind 
 
 Qptypes.ml: qptypes_generator.byte
 	./qptypes_generator.byte > Qptypes.ml
 
+${QPACKAGE_ROOT}/EZFIO/Ocaml/ezfio.ml: 
+	$(MAKE) -C ${QPACKAGE_ROOT}/src ezfio
+
 clean: 
 	rm -rf _build Qptypes.ml $(ALL_EXE) $(ALL_TESTS)

scripts/compilation/compilation.cfg

@@ -0,0 +1,20 @@
+[OPTION]
+OPENMP: 1
+PROFILE: 0
+DEBUG: 0
+
+[COMMON]
+FC: gfortran -ffree-line-length-none -march=native
+FCFLAGS: -ffast-math  -Ofast
+MKL: -lblas -llapack
+
+[OPENMP]
+FC: -fopenmp
+IRPF90_FLAGS: --openmp
+
+[PROFILE]
+FC: -p -g
+CXX: -pg
+
+[DEBUG]
+FCFLAGS: -fcheck=all

scripts/compilation/create_ninja_build.py

@@ -2,6 +2,7 @@
 # -*- coding: utf-8 -*-
 
 import os
+import sys
 
 from os.path import join
 
@@ -22,8 +23,10 @@ EZ_handler = namedtuple('EZ_handler', ['ez_module', 'ez_cfg', 'ez_interface', 'e
 try:
     from module_handler import module_genealogy
     from cache import cache
+    from read_compilation_cfg import get_compilation_option
 except ImportError:
     print "source .quantum_package.rc"
+    sys.exit(1)
 
 
 #                  _
@@ -214,8 +217,14 @@ def ninja_ezfio_config_build(l_ezfio_config):
 def ninja_ezfio_rule():
     # Rule
     l_string = ["rule build_ezfio"]
-    l_string += ["   command = cd {0}; make ; cd -".format(qpackage_root_ezfio)]
-    l_string += ["   description = Make ezfio"]
+
+    l_flag = []
+    for flag in ["FC", "FCFLAGS", "IRPF90"]:
+        str_ = "export {0}='{1}'".format(flag, get_compilation_option(flag))
+        l_flag.append(str_)
+
+    l_cmd = ["cd {0}".format(qpackage_root_ezfio)] + l_flag + ["make", "make Python"]
+    l_string += ["   command = {0}".format(" ; ".join(l_cmd))]
 
     return l_string
 
@@ -408,7 +417,7 @@ def get_ml_file(l_util, l_qp):
 
 def ninja_ocaml_rule():
     # Rule
-    cmd = "   command = cd {0} ; make -j 1 $binary ; touch $binary; cd -"
+    cmd = "   command = cd {0} ; make -j 1 $native ; touch $native; ln -sf $native $binary; cd -"
 
     l_string = ["rule build_ocaml"]
     l_string += [cmd.format(qpackage_root_ocaml)]
@@ -456,15 +465,16 @@ def ninja_ocaml_build(l_bin_ml, l_ml):
     # Rule
 
     ezfio_ml = join(qpackage_root_ocaml, "ezfio.ml")
-    exc = join(qpackage_root, "data", "executables")
+#    exc = join(qpackage_root, "data", "executables")
 
-    str_depend = " ".join(l_ml + l_bin_ml + [ezfio_ml, exc])
+    str_depend = " ".join(l_ml + l_bin_ml + [ezfio_ml])
 
     l_string = [""]
     for bin_ in [i.replace(".ml", ".native") for i in l_bin_ml]:
         binary_name = os.path.split(bin_)[1]
         l_string += ["build {0}: build_ocaml {1} ".format(bin_, str_depend)]
-        l_string += ["   binary = {0}".format(binary_name)]
+        l_string += ["   native = {0}".format(binary_name)]
+        l_string += ["   binary = {0}".format(binary_name.replace(".native", ""))]
         l_string += [""]
 
     return l_string
@@ -578,8 +588,8 @@ if __name__ == "__main__":
     l_qp = get_qp_file()
     l_ml = get_ml_file(l_util, l_qp)
 
-    l_string += ninja_ml_build(l_util)
-    l_string += ninja_ocaml_build(l_qp, l_ml)
+#    l_string += ninja_ml_build(l_util)
+#    l_string += ninja_ocaml_build(l_qp, l_ml)
 
     #  _                  _
     # |_)     o |  _|   _|_ _  ._   ._ _   _   _|     |  _
@@ -588,6 +598,7 @@ if __name__ == "__main__":
     #
     with open(join(qpackage_root_src, "NEEDED_MODULES"), "r") as f:
         l_module_to_compile = f.read().split()
+        l_module_to_compile = ["Hartree_Fock"]
 
     d_info_module = dict_needed_modules(l_module_to_compile)
 

scripts/compilation/read_compilation_cfg.py

@@ -0,0 +1,39 @@
+#!/usr/bin/env python
+# -*- coding: utf-8 -*-
+
+import os
+import ConfigParser
+import sys
+from cache import cache
+
+qpackage_root = os.environ['QPACKAGE_ROOT']
+
+Config = ConfigParser.ConfigParser()
+pwd = os.path.join(qpackage_root, "scripts/compilation/compilation.cfg")
+Config.read(pwd)
+
+
+@cache
+def get_l_option_section():
+    return [o for o in ['OPENMP', 'PROFILE', 'DEBUG'] if Config.getboolean("OPTION", o)]
+
+
+@cache
+def get_compilation_option(name):
+
+    l_option_section = get_l_option_section()
+
+    l = []
+    for section in ["COMMON"] + l_option_section:
+        try:
+            l.extend(Config.get(section, name).split())
+        except ConfigParser.NoOptionError:
+            pass
+
+    return " ".join(l)
+
+if __name__ == '__main__':
+
+    name = sys.argv[1]
+
+    print get_compilation_option(name)