Work on topmost Makefile (unittests and install targets)

Just began to rewrite the topmost Makefile which will provide
targets for:
  * runing the tests
  * creating the Python venv
  * building and installing the code
  * building the manual and the website

Makefiles in subfolder were also upgraded to fix some issues in
target filenames.

Makefile

@@ -1,78 +1,28 @@
-MAKESELF:=makeself
+include src/options.mk
-VERSION:=$(shell git describe|sed 's/-\([[:digit:]]\+\)-.*/\.post\1/')
-SETUPFILE:=MsSpec-$(VERSION).setup
 
+PYTHON = python
 
-VERBOSE:=0
+# Checking Python version
-ifeq ($(VERBOSE),0)
+PYTHON_EXE := $(shell command -v $(PYTHON) 2> /dev/null)
-	SUPPRESS_OUPUT:=1>/dev/null 2>/dev/null
+
-	MAKEFLAGS += --no-print-directory
+ifndef PYTHON_EXE
-else
+  $(error Unable to find the $(PYTHON) executable!)
-	SUPPRESS_OUPUT:=
+endif
+
+PYTHON_VERSION_MAJOR := $(shell $(PYTHON_EXE) --version 2>&1 | cut -d" " -f2 | cut -d. -f1)
+PYTHON_VERSION_MINOR := $(shell $(PYTHON_EXE) --version 2>&1 | cut -d" " -f2 | cut -d. -f2)
+
+ifneq ($(shell test $(PYTHON_VERSION_MAJOR) -ge 3 -a $(PYTHON_VERSION_MINOR) -ge 6; echo $$?),0)
+  $(error Python version >= 3.6 is needed!)
 endif
 
 
-.PHONY: clean version selfex venv doc
+.PHONY: venv doc
-
-
-selfex: results
-	@echo "Creating the self-extractible setup program... "
-#	copy the src folder and purge it
-	@cp -r src src_
-	@+$(MAKE) -C ./src_ purge
-#	update the version
-	@echo "$(VERSION)" > ./src_/VERSION
-#	distribute the README.md file
-	@cp README.md ./src_/
-#	create the package folder
-	@mkdir -p package
-#	create the *.lsm file
-	@echo "Begin4" > msspec.lsm
-	@echo "Title: Python MsSpec" >> msspec.lsm
-	@echo "Version: $(VERSION)" >> msspec.lsm
-	@echo "Entered-date: `date +%Y-%m-%d`" >> msspec.lsm
-	@echo "Description: A multiple scattering package for spectroscopies using electrons to probe materials" >> msspec.lsm
-	@echo "Keywords: " >> msspec.lsm
-	@echo "Author: sylvain.tricot@univ-rennes1.fr (Sylvain Tricot), didier.sebilleau@univ-rennes1.fr (Didier Sébilleau)" >> msspec.lsm
-	@echo "Maintained-by: sylvain.tricot@univ-rennes1.fr (Sylvain Tricot)" >> msspec.lsm
-	@echo "Primary-site: https://msspec.cnrs.fr" >> msspec.lsm
-	@echo "Alternate-site:" >> msspec.lsm
-	@echo "Original-site:" >> msspec.lsm
-	@echo "Platforms:" >> msspec.lsm
-	@echo "Copying-policy: Gnu Library General Public License (GLPL) 2.0" >> msspec.lsm
-	@echo "End" >> msspec.lsm
-#	create the self-extractible archive
-	@$(MAKESELF) --license "./license.txt" --lsm ./msspec.lsm ./src_ package/$(SETUPFILE) "Python MsSpec"  ./install.sh $(SUPPRESS_OUPUT)
-#	remove *.lsm file and src_
-	@rm ./msspec.lsm
-	@rm -rf ./src_
-
-
-version:
-	@python ./CI/update_version.py
-
-
-clean:
-	@echo "Cleaning all..."
-	@find ./src -type f -name '*.pyc' -exec rm -f {} +
-	@find ./src -type d -name '__pycache__' -exec rm -rf {} +
-	@rm -rf src/dist
-	@rm -rf src/*.egg*
-	@+$(MAKE) -C src/ clean $(SUPPRESS_OUPUT)
-	@+$(MAKE) -C doc/ clean $(SUPPRESS_OUPUT)
-	@rm -rf package
-
-purge: clean
-	@echo "Removing also shared objects..."
-	@find ./src -type f -name '*.so' -exec rm -f {} +
-
-results:
-	@+$(MAKE) -C src results
 
 
 venv:
-	@virtualenv --python=python3 --system-site-packages ci_venv $(SUPPRESS_OUPUT)
+	virtualenv --python=python$(PYTHON_VERSION_MAJOR).$(PYTHON_VERSION_MINOR) --system-site-packages --prompt="(msspec-$(VERSION)) " venv
-	@. "./ci_venv/bin/activate" && pip install --upgrade pip && pip install --upgrade -r requirements.txt $(SUPPRESS_OUPUT)
+	. ./venv/bin/activate && pip install --upgrade pip && pip install -r src/pip.freeze
 
 doc:
 	@echo "Building pdf and html documentation..."

src/Makefile

@@ -20,7 +20,7 @@ tests: pybinding
 	@echo "Runing unittests"
 	@python -m msspec.tests 1>/dev/null
 
-clean:
+clean::
 	@echo "Cleaning all..."
 	@find ./ -type f -name '*.pyc' -exec rm -f {} +
 	@find ./ -type d -name '__pycache__' -exec rm -rf {} +

src/msspec/spec/fortran/Makefile

@@ -17,7 +17,7 @@ eig_pw:
 comp_curve:
 	@+$(MAKE) -f comp_curve.mk all
 
-clean:
+clean::
 	@+$(MAKE) -f phd_se_noso_nosp_nosym.mk $@
 	@+$(MAKE) -f phd_mi_noso_nosp_nosym.mk $@
 	@+$(MAKE) -f eig_mi.mk $@

src/msspec/spec/fortran/comp_curve.mk

@@ -1,5 +1,5 @@
 SRCS   = treatment/comp_curves.f
 MAIN_F = treatment/main.f
-SO     = comp_curves.so
+SO     = _comp_curves.so
 
 include ../../../options.mk

src/msspec/spec/fortran/eig_mi.mk

@@ -7,6 +7,6 @@ eig_mi_src                 := $(wildcard eig/mi/*.f)
 
 SRCS   = $(memalloc_src) $(cluster_gen_src) $(common_sub_src) $(renormalization_src) $(eig_mi_src)
 MAIN_F = eig/mi/main.f
-SO     = _eig_pw.so
+SO     = _eig_mi.so
 
 include ../../../options.mk

src/options.mk

@@ -35,7 +35,8 @@ F2PYFLAGS_DBG = --debug-capi --debug
 # /!\ DO NOT EDIT BELOW THAT LINE (unlesss you know what you're doing...)      #
 # CORE CONFIGURATION                                                           #
 ################################################################################
-VERSION:=$(shell python -c "import msspec; print(msspec.__version__)")
+#VERSION:=$(shell python -c "import msspec; print(msspec.__version__)")
+VERSION:=$(shell git describe|sed 's/-\([[:digit:]]\+\)-.*/\.post\1/')
 
 ifeq ($(VERBOSE),0)
 	OUPUT_REDIRECTION := 1>/dev/null 2>/dev/null
@@ -64,12 +65,13 @@ FFLAGS = $($(PREFIX)_FFLAGS$(SUFFIX))
 
 OBJS = $(addprefix $(BUILDDIR)/, $(patsubst %.f,%.o, $(filter-out $(MAIN_F), $(SRCS))))
 
-.PHONY: clean obj all compilation_info
+.PHONY: clean obj all info
 
-compilation_info:
+info:
-	@echo "Compiler used: $(FC)"
+	@echo "Compilation information for msspec $(VERSION)"
-	@echo "fortran flags: $(FFLAGS)"
+	@echo "FC    : $(FC)"
-	@echo "f2py flags: $(FFLAGS)"
+	@echo "FFLAGS:"
+	@for flag in $(FFLAGS); do echo "\t$$flag"; done
 
 
 all: $(SO)
@@ -78,10 +80,24 @@ all: $(SO)
 obj: $(OBJS)
 
 
-clean:
+clean::
-	@echo "Cleaning..."
+	@for objfile in $(OBJS); do \
-	rm -rf $(BUILDDIR)
+           if test -f $$objfile; then \
-	rm -rf $(SO)
+             echo "Removing $$objfile..."; \
+             rm $$objfile; \
+           fi;\
+         done
+	@if test -d $(abspath $(BUILDDIR)); then \
+          if test `find $(abspath $(BUILDDIR)) -type f|wc -l` -eq 0; then \
+            echo "Removing empty folder $(abspath $(BUILDDIR))..."; \
+            rm -r $(abspath $(BUILDDIR)); \
+          fi; \
+        fi
+	@if test x$(SO) != x; then \
+           if test -f $(SO); then \
+             echo "Removing $(SO)..."; rm $(SO); \
+           fi; \
+         fi
 
 
 $(BUILDDIR)/%.o: %.f

src/pip.freeze

@@ -54,4 +54,4 @@ traitlets==4.3.3
 urllib3==1.25.8
 wcwidth==0.1.9
 wheel==0.34.2
-wxPython@https://extras.wxpython.org/wxPython4/extras/linux/gtk3/ubuntu-18.04/wxPython-4.0.7.post2-cp36-cp36m-linux_x86_64.whl
+#wxPython@https://extras.wxpython.org/wxPython4/extras/linux/gtk3/ubuntu-18.04/wxPython-4.0.7.post2-cp36-cp36m-linux_x86_64.whl