Redesign build system from ninja to make

.gitignore

@@ -3,12 +3,18 @@ quantum_package_static.tar.gz
 build.ninja
 .ninja_log
 .ninja_deps
+config/Makefile
+config/qp_create_makefile.pickle
 bin/
 lib/
 lib64/
 libexec/
 config/qp_create_ninja.pickle
 src/*/.gitignore
+src/*/IRPF90_temp/
+src/*/*.bin
+plugins/*/IRPF90_temp/
+plugins/*/*.bin
 ezfio_interface.irp.f
 share
 *.swp

Makefile

@@ -1,5 +1,5 @@
-default: build.ninja
-	bash -c "source quantum_package.rc ; ninja"
+default: config/Makefile
+	bash -c "source quantum_package.rc ; $(MAKE) -f config/Makefile"
 
-build.ninja:
+config/Makefile:
 	@bash -c ' echo '' ; echo xxxxxxxxxxxxxxxxxx ; echo "QP is not configured yet. Please run the ./configure command" ; echo xxxxxxxxxxxxxxxxxx ; echo ''  ; ./configure --help' | more

config/Makefile

@@ -0,0 +1,209 @@
+#
+#  _______                     _____
+#  __  __ \___  _______ _________  /____  ________ ___
+#  _  / / /  / / /  __ `/_  __ \  __/  / / /_  __ `__ \
+#  / /_/ // /_/ // /_/ /_  / / / /_ / /_/ /_  / / / / /
+#  \___\_\\__,_/ \__,_/ /_/ /_/\__/ \__,_/ /_/ /_/ /_/
+#
+#               ________             ______
+#               ___  __ \_____ _________  /_______ _______ _____
+#               __  /_/ /  __ `/  ___/_  //_/  __ `/_  __ `/  _ \
+#               _  ____// /_/ // /__ _  ,<  / /_/ /_  /_/ //  __/
+#               /_/     \__,_/ \___/ /_/|_| \__,_/ _\__, / \___/
+#                                                  /____/
+#
+# https://github.com/QuantumPackage/qp2,
+#
+# Generated automatically by $(QP_ROOT)/scripts/compilation/qp_create_makefile
+#
+#
+
+QP_ROOT = /home/runner/work/qp2/qp2
+
+# Build configuration
+
+FC = gfortran -g -ffree-line-length-none -I . -fPIC -march=native -std=legacy -fopenmp
+FCFLAGS = -Ofast
+IRPF90 = irpf90
+IRPF90_FLAGS = --make --align=32 --assert -DSET_NESTED --openmp
+LIB = -lblas -llapack $(QP_ROOT)/lib/libezfio_irp.a  -lz  -ltrexio -lf77zmq -lzmq
+CONFIG_FILE = config/gfortran.cfg
+
+# Main targets
+.PHONY: all clean modules install
+
+all: $(EZFIO_LIB) modules
+
+modules: module_gpu_arch module_ao_basis module_ao_one_e_ints module_ao_two_e_ints module_aux_quantities module_basis module_becke_numerical_grid module_bitmask module_cas_based_on_top module_casscf_cipsi module_ccsd module_cipsi module_cipsi_utils module_cis module_cisd module_csf module_dav_general_mat module_davidson module_davidson_dressed module_davidson_keywords module_davidson_undressed module_density_for_dft module_determinants module_dft_keywords module_dft_one_e module_dft_utils_func module_dft_utils_in_r module_dressing module_dummy module_electrons module_ezfio_files module_fci module_functionals module_generators_cas module_generators_full module_generators_full_tc module_gpu module_hamiltonian module_hartree_fock module_iterations module_json module_kohn_sham module_kohn_sham_rs module_mo_basis module_mo_guess module_mo_one_e_ints module_mo_optimization module_mo_optimization_utils module_mo_two_e_ints module_mol_properties module_mp2 module_mpi module_mu_of_r module_nuclei module_perturbation module_pseudo module_psiref_cas module_psiref_utils module_scf_utils module_selectors_cassd module_selectors_full module_selectors_utils module_single_ref_method module_tools module_trexio module_two_body_rdm module_two_rdm_routines module_utils module_utils_cc module_utils_periodic module_utils_trust_region module_zmq
+
+# Rule to build EZFIO interface files
+%.ezfio_interface_config %ezfio_interface.irp.f: %EZFIO.cfg
+	@echo 'Building EZFIO interface for $<'
+	ei_handler.py --path_module $(dir $<)
+
+# Rule to run IRPF90 preprocessing
+%/IRPF90_temp/Makefile:
+	@echo 'Running IRPF90 for $(dir $@)'
+	@cd $(dir $@)/.. && \
+	export FC='$(FC)' && \
+	export FCFLAGS='$(FCFLAGS)' && \
+	export LIB='$(LIB)' && \
+	$(IRPF90) $(IRPF90_FLAGS)
+
+# Rule to build module binaries
+%.bin: %/IRPF90_temp/Makefile $(EZFIO_LIB)
+	@echo 'Building binaries for $*'
+	@cd $*/IRPF90_temp && $(MAKE) && \
+	for i in $$(find . -type f -executable); do [ -x $$i ] && touch $$i; done
+
+# EZFIO library
+$(EZFIO_LIB):
+	@echo 'Building EZFIO library'
+	@cd $(QP_ROOT)/external/ezfio && $(MAKE)
+
+module_gpu_arch: $(QP_ROOT)/plugins/local/gpu_x86.bin
+
+module_ao_basis: $(QP_ROOT)/src/ao_basis.bin
+
+module_ao_one_e_ints: $(QP_ROOT)/src/ao_one_e_ints.bin
+
+module_ao_two_e_ints: $(QP_ROOT)/src/ao_two_e_ints.bin
+
+module_aux_quantities: $(QP_ROOT)/src/aux_quantities.bin
+
+module_basis: $(QP_ROOT)/src/basis.bin
+
+module_becke_numerical_grid: $(QP_ROOT)/src/becke_numerical_grid.bin
+
+module_bitmask: $(QP_ROOT)/src/bitmask.bin
+
+module_cas_based_on_top: $(QP_ROOT)/src/cas_based_on_top.bin
+
+module_casscf_cipsi: $(QP_ROOT)/src/casscf_cipsi.bin
+
+module_ccsd: $(QP_ROOT)/src/ccsd.bin
+
+module_cipsi: $(QP_ROOT)/src/cipsi.bin
+
+module_cipsi_utils: $(QP_ROOT)/src/cipsi_utils.bin
+
+module_cis: $(QP_ROOT)/src/cis.bin
+
+module_cisd: $(QP_ROOT)/src/cisd.bin
+
+module_csf: $(QP_ROOT)/src/csf.bin
+
+module_dav_general_mat: $(QP_ROOT)/src/dav_general_mat.bin
+
+module_davidson: $(QP_ROOT)/src/davidson.bin
+
+module_davidson_dressed: $(QP_ROOT)/src/davidson_dressed.bin
+
+module_davidson_keywords: $(QP_ROOT)/src/davidson_keywords.bin
+
+module_davidson_undressed: $(QP_ROOT)/src/davidson_undressed.bin
+
+module_density_for_dft: $(QP_ROOT)/src/density_for_dft.bin
+
+module_determinants: $(QP_ROOT)/src/determinants.bin
+
+module_dft_keywords: $(QP_ROOT)/src/dft_keywords.bin
+
+module_dft_one_e: $(QP_ROOT)/src/dft_one_e.bin
+
+module_dft_utils_func: $(QP_ROOT)/src/dft_utils_func.bin
+
+module_dft_utils_in_r: $(QP_ROOT)/src/dft_utils_in_r.bin
+
+module_dressing: $(QP_ROOT)/src/dressing.bin
+
+module_electrons: $(QP_ROOT)/src/electrons.bin
+
+module_ezfio_files: $(QP_ROOT)/src/ezfio_files.bin
+
+module_fci: $(QP_ROOT)/src/fci.bin
+
+module_functionals: $(QP_ROOT)/src/functionals.bin
+
+module_generators_cas: $(QP_ROOT)/src/generators_cas.bin
+
+module_generators_full: $(QP_ROOT)/src/generators_full.bin
+
+module_generators_full_tc: $(QP_ROOT)/src/generators_full_tc.bin
+
+module_gpu: $(QP_ROOT)/src/gpu.bin
+
+module_hamiltonian: $(QP_ROOT)/src/hamiltonian.bin
+
+module_hartree_fock: $(QP_ROOT)/src/hartree_fock.bin
+
+module_iterations: $(QP_ROOT)/src/iterations.bin
+
+module_json: $(QP_ROOT)/src/json.bin
+
+module_kohn_sham: $(QP_ROOT)/src/kohn_sham.bin
+
+module_kohn_sham_rs: $(QP_ROOT)/src/kohn_sham_rs.bin
+
+module_mo_basis: $(QP_ROOT)/src/mo_basis.bin
+
+module_mo_guess: $(QP_ROOT)/src/mo_guess.bin
+
+module_mo_one_e_ints: $(QP_ROOT)/src/mo_one_e_ints.bin
+
+module_mo_optimization: $(QP_ROOT)/src/mo_optimization.bin
+
+module_mo_optimization_utils: $(QP_ROOT)/src/mo_optimization_utils.bin
+
+module_mo_two_e_ints: $(QP_ROOT)/src/mo_two_e_ints.bin
+
+module_mol_properties: $(QP_ROOT)/src/mol_properties.bin
+
+module_mp2: $(QP_ROOT)/src/mp2.bin
+
+module_mpi: $(QP_ROOT)/src/mpi.bin
+
+module_mu_of_r: $(QP_ROOT)/src/mu_of_r.bin
+
+module_nuclei: $(QP_ROOT)/src/nuclei.bin
+
+module_perturbation: $(QP_ROOT)/src/perturbation.bin
+
+module_pseudo: $(QP_ROOT)/src/pseudo.bin
+
+module_psiref_cas: $(QP_ROOT)/src/psiref_cas.bin
+
+module_psiref_utils: $(QP_ROOT)/src/psiref_utils.bin
+
+module_scf_utils: $(QP_ROOT)/src/scf_utils.bin
+
+module_selectors_cassd: $(QP_ROOT)/src/selectors_cassd.bin
+
+module_selectors_full: $(QP_ROOT)/src/selectors_full.bin
+
+module_selectors_utils: $(QP_ROOT)/src/selectors_utils.bin
+
+module_single_ref_method: $(QP_ROOT)/src/single_ref_method.bin
+
+module_tools: $(QP_ROOT)/src/tools.bin
+
+module_trexio: $(QP_ROOT)/src/trexio.bin
+
+module_two_body_rdm: $(QP_ROOT)/src/two_body_rdm.bin
+
+module_two_rdm_routines: $(QP_ROOT)/src/two_rdm_routines.bin
+
+module_utils: $(QP_ROOT)/src/utils.bin
+
+module_utils_cc: $(QP_ROOT)/src/utils_cc.bin
+
+module_utils_periodic: $(QP_ROOT)/src/utils_periodic.bin
+
+module_utils_trust_region: $(QP_ROOT)/src/utils_trust_region.bin
+
+module_zmq: $(QP_ROOT)/src/zmq.bin
+
+clean:
+	@echo 'Cleaning build files'
+	@find $(QP_ROOT)/src -name 'IRPF90_temp' -type d -exec rm -rf {} + 2>/dev/null || true
+	@find $(QP_ROOT)/src -name '*.bin' -delete 2>/dev/null || true

configure

@@ -493,14 +493,14 @@ printf "\e[m\n"
 
 if [[ -n $CONFIG ]] ; then
 
-        "${QP_ROOT}"/scripts/compilation/qp_create_ninja create --development "${CONFIG}"
+        "${QP_ROOT}"/scripts/compilation/qp_create_makefile create --development "${CONFIG}"
 fi
 
-if [[ -f ${QP_ROOT}/build.ninja ]] ; then
+if [[ -f ${QP_ROOT}/config/Makefile ]] ; then
   [[ -z ${TRAVIS} ]] && echo "You can now run ./bin/qpsh to enter in the QP shell mode :)"
 else
       echo ""
-      echo "${QP_ROOT}/build.ninja does not exist,"
+      echo "${QP_ROOT}/config/Makefile does not exist,"
       echo "you need to specify the COMPILATION configuration file."
       echo "See  ./configure -h  for more details."
       echo ""