Merge pull request #21 from titeup/dev

inital commit of Makefile.verificarlo

.github/workflows/compile.yml

@@ -28,5 +28,5 @@ jobs:
       # Runs a single command using the runners shell
       - name: Test compilation
         run: |
-          sudo apt install libhdf5-dev flang-7
+          sudo apt install libhdf5-dev flang-7 clang-7
           make

Makefile.verificarlo

@@ -0,0 +1,104 @@
+## Compilers
+#ARCH = -xCORE-AVX2
+H5CXX = h5c++
+#CXX = icpc
+#FC = ifort
+
+#CXX =  ~/intel/compilers_and_libraries_2020.3.275/linux/bin/icpx
+#FC =  ~/intel/compilers_and_libraries_2020.3.275/linux/bin/intel64/ifort
+
+H5FLAGS = "-I/usr/include/hdf5/serial -L/usr/lib/x86_64-linux-gnu/hdf5/serial /usr/lib/x86_64-linux-gnu/hdf5/serial/libhdf5_hl_cpp.a /usr/lib/x86_64-linux-gnu/hdf5/serial/libhdf5_cpp.a /usr/lib/x86_64-linux-gnu/hdf5/serial/libhdf5_hl.a /usr/lib/x86_64-linux-gnu/hdf5/serial/libhdf5.a -lpthread -lsz -lz -ldl -lm -Wl,-rpath -Wl,/usr/lib/x86_64-linux-gnu/hdf5/serial"
+CXX = verificarlo-c++
+FC = verificarlo-f
+
+
+
+## Compiler flags
+#H5CXXFLAGS = -O0 -g
+CXXFLAGS = -O0 -g $(H5FLAGS)
+FFLAGS = -O0 -g $(H5FLAGS)
+
+INCLUDE = -I $(INC_DIR)/
+DEPS_CXX = $(OBJ_DIR)/SM_MaponiA3.o   $(OBJ_DIR)/SM_Standard.o  
+DEPS_F = $(DEPS_CXX) $(OBJ_DIR)/SM_MaponiA3_mod.o $(OBJ_DIR)/Helpers_mod.o
+FLIBS = -lstdc++
+
+SRC_DIR := src
+TST_DIR := tests
+INC_DIR := include
+OBJ_DIR := build
+BIN_DIR := bin
+
+EXEC := $(BIN_DIR)/cMaponiA3_test_3x3_3 \
+		$(BIN_DIR)/test_internal_h5 \
+		$(BIN_DIR)/fMaponiA3_test_3x3_3 \
+		$(BIN_DIR)/fMaponiA3_test_4x4_2 \
+		$(BIN_DIR)/QMCChem_dataset_test
+
+#$(BIN_DIR)/test_external_h5 \
+
+## Build tagets
+.PHONY: all clean distclean
+
+all: $(EXEC)
+
+clean:
+	@rm -vrf $(OBJ_DIR)
+
+distclean: clean
+	@rm -vrf $(BIN_DIR) \
+	Slater* Updates.dat
+
+
+#### COMPILING
+$(BIN_DIR) $(OBJ_DIR):
+	mkdir -p $@
+
+### IMPLICIT BUILD RULES
+## C++ objects
+$(OBJ_DIR)/%.o: $(TST_DIR)/%.cpp $(INC_DIR)/* | $(OBJ_DIR)
+	$(CXX) $(CXXFLAGS) $(ARCH) $(INCLUDE) -c -o $@ $<
+
+## HDF5/C++ objects
+$(OBJ_DIR)/%_h5.o: $(TST_DIR)/%_h5.cpp $(INC_DIR)/* | $(OBJ_DIR)
+	$(H5CXX) $(H5CXXFLAGS) $(INCLUDE) -c -o $@ $<
+
+## Fortran modules
+$(OBJ_DIR)/%_mod.o: $(SRC_DIR)/%_mod.f90 | $(OBJ_DIR)
+	$(FC) $(FFLAGS) $(ARCH) -module $(OBJ_DIR)/ -c -o $@ $<
+
+## Fortran objects
+$(OBJ_DIR)/%.o: $(TST_DIR)/%.f90 | $(OBJ_DIR)
+	$(FC) $(FFLAGS) $(ARCH) -I $(OBJ_DIR)/ -c -o $@ $<
+
+### EXPLICIT BUILD RULES
+## special compiler flag -fPIC otherwise h5c++ builds fail
+$(OBJ_DIR)/SM_MaponiA3.o: $(SRC_DIR)/SM_MaponiA3.cpp $(INC_DIR)/* | $(OBJ_DIR)
+	$(CXX) $(CXXFLAGS) -fPIC $(ARCH) $(INCLUDE) -c -o $@ $<
+
+$(OBJ_DIR)/SM_Standard.o: $(SRC_DIR)/SM_Standard.cpp $(INC_DIR)/* | $(OBJ_DIR)
+	$(CXX) $(CXXFLAGS) -fPIC $(ARCH) $(INCLUDE) -c -o $@ $<
+
+
+#### LINKING
+$(BIN_DIR)/cMaponiA3_test_3x3_3: $(OBJ_DIR)/cMaponiA3_test_3x3_3.o $(DEPS_CXX) | $(BIN_DIR)
+	$(CXX) -o $@ $^
+
+#begin H5
+$(BIN_DIR)/test_internal_h5: $(OBJ_DIR)/test_internal_h5.o $(DEPS_CXX) | $(BIN_DIR)
+	$(CXX) -o $@ $^ $(H5FLAGS)
+#$(BIN_DIR)/test_external_h5: $(OBJ_DIR)/test_external_h5.o $(DEPS_CXX) | $(BIN_DIR)
+#	$(CXX) -o $@ $^ $(H5FLAGS)
+#end H5
+
+
+$(BIN_DIR)/fMaponiA3_test_3x3_3: $(DEPS_F) $(OBJ_DIR)/fMaponiA3_test_3x3_3.o  | $(BIN_DIR)
+	$(FC) $(FLIBS) -o $@ $^
+
+$(BIN_DIR)/fMaponiA3_test_4x4_2: $(DEPS_F) $(OBJ_DIR)/fMaponiA3_test_4x4_2.o  | $(BIN_DIR)
+	$(FC) $(FLIBS) -o $@ $^
+
+$(BIN_DIR)/QMCChem_dataset_test: $(DEPS_F) $(OBJ_DIR)/QMCChem_dataset_test.o  | $(BIN_DIR)
+	$(FC) $(FLIBS) -o $@ $^
+
+