Merge pull request #916 from edoapra/flaccid-fraction

makefile updates
nwchemgit · Nov 30, 2023 · 118d5ff · 118d5ff
2 parents 3c1b014 + 79052f2
commit 118d5ff
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Showing 6 changed files with 156 additions and 192 deletions.
diff --git a/src/GNUmakefile b/src/GNUmakefile
@@ -183,8 +183,8 @@ clear_dbl_to_sngl:
 
 directories:
 	test \! -f 64_to_32 -o \! -f 32_to_64 || rm -f 64_to_32 32_to_64
-	test -d $(LIBDIR) || $(MKDIR) -p $(LIBDIR)
-	test -d $(BINDIR) || $(MKDIR) -p $(BINDIR)
+	test -d $(LIBDIR) || mkdir -p $(LIBDIR)
+	test -d $(BINDIR) || mkdir -p $(BINDIR)
 	./util/util_nwchem_version.bash
 
 auxiliary:

diff --git a/src/config/makefile.h b/src/config/makefile.h
@@ -463,7 +463,7 @@ ifeq ($(USE_ARUR),Y)
     ARFLAGS = rU 
 endif
 
-
+ifndef SKIP_COMPILERS
 # strip long paths when FC and/or CC are set from user
 ifneq ($(FC),f77)
     _FC = $(notdir $(FC))
@@ -3480,124 +3480,6 @@ endif
 #  All machine dependent sections should be above here, otherwise #
 #  some of the definitions below will be 'lost'                   #
 ###################################################################
-#the new GA uses ARMCI library
-ifdef OLD_GA
-    ORE_LIBS += -larmci
-else
-    ifeq ($(ARMCI_NETWORK),ARMCI)
-        ifdef EXTERNAL_ARMCI_PATH
-            CORE_LIBS += -L$(EXTERNAL_ARMCI_PATH)/lib -larmci
-        else
-            CORE_LIBS += -larmci
-        endif
-    else
-        CORE_LIBS +=
-    endif
-endif
-
-
-# MPI version requires tcgmsg-mpi library
-ifdef USE_MPI 
-    #ifeq ($(FC),$(findstring $(FC),mpifrt mpfort mpif77 mpxlf mpif90 ftn scorep-ftn))
-    ifeq ($(FC),$(findstring $(FC), ftn scorep-ftn))
-        NWLIBMPI =
-        NWMPI_INCLUDE =
-        NWMPI_LIB =
-    else ifdef BUILD_MPICH
-        NW_CORE_SUBDIRS += libext
-        PATH := $(NWCHEM_TOP)/src/libext/bin:$(PATH)
-        NWMPI_INCLUDE = $(shell PATH=$(NWCHEM_TOP)/src/libext/bin:$(PATH) $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_include)
-        NWMPI_LIB     = $(shell PATH=$(NWCHEM_TOP)/src/libext/bin:$(PATH)  $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_lib)
-        NWLIBMPI      = $(shell PATH=$(NWCHEM_TOP)/src/libext/bin:$(PATH) $(NWCHEM_TOP)/src/tools/guess-mpidefs --libmpi)
-        NWLIBMPI	+= $(shell pkg-config --libs-only-L hwloc 2> /dev/null)
-        ifeq ($(NWCHEM_TARGET),MACX64)
-           GOT_BREW = $(shell command -v brew 2> /dev/null)
-           ifdef GOT_BREW
-              NWLIBMPI	+= -L$(shell brew --prefix)/lib
-           endif
-	endif
-    else ifdef FORCE_MPI_ENV
-        ifndef MPI_INCLUDE
-            errormpi1:
-                $(info )
-                $(info FORCE_MPI_ENV set but MPI_INCLUDE not set)
-                $(info )
-                $(error )
-        else
-            NWMPI_INCLUDE = $(MPI_INCLUDE)
-        endif
-        ifndef MPI_LIB
-            errormpi2:
-                $(info )
-                $(info FORCE_MPI_ENV set but MPI_LIB not set)
-                $(info )
-                $(error )
-        else
-           NWMPI_LIB = $(MPI_LIB)
-	endif
-        ifndef LIBMPI
-            errormpi3:
-                $(info )
-                $(info FORCE_MPI_ENV set but LIBMPI not set)
-                $(info )
-                $(error )
-        else
-           NWLIBMPI = $(LIBMPI)
-	endif
-    else
-        ifeq ($(shell pwd), $(NWCHEM_TOP)/src)
-	    ifndef FORCE_MPI_ENV
-                ifdef LIBMPI
-                    $(info ***warning LIBMPI ignored since FORCE_MPI_ENV not set***)
-                endif
-                ifdef MPI_LIB
-                    $(info ***warning MPI_LIB ignored since FORCE_MPI_ENV not set***)
-                endif
-                ifdef MPI_INCLUDE
-                    $(info ***warning MPI_INCLUDE ignored since FORCE_MPI_ENV not set***)
-                endif
-	    endif
-	endif
-        # check if mpif90 is present
-        MPIF90YN = $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_include)
-        ifeq ($(MPIF90YN),mpif90notfound)
-            errormpif90:
-                $(info )
-                $(info mpif90 not found. Please add its location to PATH)
-                $(info e.g. export PATH=/usr/local/bin:/usr/lib64/openmpi/bin:...)
-                $(info )
-                $(error )
-        endif
-        NWMPI_INCLUDE = $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_include)
-        NWMPI_LIB     = $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_lib)
-        NWLIBMPI      = $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --libmpi)
-    endif
-
-    ifdef NWMPI_INCLUDE
-      LIB_INCLUDES += $(patsubst -I-I%,-I%,-I$(NWMPI_INCLUDE))
-    endif
-    ifdef NWMPI_LIB 
-        CORE_LIBS += $(patsubst -L-L%,-L%,-L$(NWMPI_LIB))
-    endif 
-    ifdef OLD_GA
-        CORE_LIBS += -ltcgmsg-mpi $(NWLIBMPI) 
-    else
-        CORE_LIBS += $(NWLIBMPI) 
-    endif
-else 
-    errornousempi:
-        $(info )
-        $(info please set the env. variable USE_MPI)
-        $(info and provide a working MPI installation)
-        $(info )
-        $(error )
-    ifdef OLD_GA
-      CORE_LIBS += -ltcgmsg 
-    else
-      CORE_LIBS += 
-    endif
-endif 
-
 
 # FFTW3 library inclusion
 ifdef USE_FFTW3
@@ -3695,6 +3577,8 @@ endif
         DEFINES += -DPLUMED_HASMPI
     endif
 
+#endif #SKIP_COMPILERS
+
 
 #TBLITE
 ifeq ("$(wildcard $(NWCHEM_TOP)/src/config/NWCHEM_CONFIG)","")
@@ -3718,17 +3602,9 @@ ifdef USE_TBLITE
     DEFINES  += -DUSE_TBLITE
     EXTRA_LIBS += -L$(NWCHEM_TOP)/src/libext/lib
     ifdef TBLITE_MESON
-        TBLITE_MODS=$(NWCHEM_TOP)/src/libext/tblite/tblite/_build/libtblite.so.0.2.0.p
-        MCTC_MODS=$(NWCHEM_TOP)/src/libext/tblite/tblite/_build/subprojects/mctc-lib/libmctc-lib.a.p
         EXTRA_LIBS += -ltblite
     else
         EXTRA_LIBS += -ltblite -ltoml-f -ldftd4 -lmulticharge -ls-dftd3 -lmctc-lib
-        TBLITE_MODS=$(NWCHEM_TOP)/src/libext/include/tblite
-        MCTC_MODS=$(sort $(dir $(wildcard $(NWCHEM_TOP)/src/libext/include/mctc-lib/*/)))
-        MCHR_MODS=$(sort $(dir $(wildcard $(NWCHEM_TOP)/src/libext/include/multicharge/*/)))
-        TOMLF_MODS=$(sort $(dir $(wildcard $(NWCHEM_TOP)/src/libext/include/toml-f/*/)))
-        DFTD3_MODS=$(sort $(dir $(wildcard $(NWCHEM_TOP)/src/libext/include/s-dftd3/*/)))
-        DFTD4_MODS=$(sort $(dir $(wildcard $(NWCHEM_TOP)/src/libext/include/dftd4/*/)))
     endif
     EXTRA_LIBS += $(LAPACK_LIB) $(BLASOPT)
 endif
@@ -3837,15 +3713,9 @@ else
     CFLAGS += $(EXTRA_COPTIONS) $(EXTRA_CDEBUG)
 endif
 
-INCLUDES = -I. $(LIB_INCLUDES) -I$(INCDIR) $(INCPATH)
-CPPFLAGS = $(INCLUDES) $(DEFINES) $(LIB_DEFINES)
-LDFLAGS = $(LDOPTIONS) -L$(LIBDIR) $(LIBPATH)
-LIBS = $(NW_MODULE_LIBS) $(CORE_LIBS) 
-
 # I think this will work everywhere, but it might have to become
 # machine-dependent 
 
-MKDIR = mkdir
 #extract defines to be used with linear algebra libraries
 ifdef USE_INTERNALBLAS
     DEFINES += -DBLAS_NOTHREADS
@@ -3943,6 +3813,133 @@ ifeq ($(BLAS_SIZE),8)
     LIB_DEFINES += -DUSE_INTEGER8
 endif
 
+endif #SKIP_COMPILERS
+#the new GA uses ARMCI library
+ifdef OLD_GA
+    CORE_LIBS += -larmci
+else
+    ifeq ($(ARMCI_NETWORK),ARMCI)
+        ifdef EXTERNAL_ARMCI_PATH
+            CORE_LIBS += -L$(EXTERNAL_ARMCI_PATH)/lib -larmci
+        else
+            CORE_LIBS += -larmci
+        endif
+    else
+        CORE_LIBS +=
+    endif
+endif
+
+
+# MPI version requires tcgmsg-mpi library
+ifdef USE_MPI 
+    #ifeq ($(FC),$(findstring $(FC),mpifrt mpfort mpif77 mpxlf mpif90 ftn scorep-ftn))
+    ifeq ($(FC),$(findstring $(FC), ftn scorep-ftn))
+        NWLIBMPI =
+        NWMPI_INCLUDE =
+        NWMPI_LIB =
+    else ifdef BUILD_MPICH
+        NW_CORE_SUBDIRS += libext
+        PATH := $(NWCHEM_TOP)/src/libext/bin:$(PATH)
+        NWMPI_INCLUDE = $(shell PATH=$(NWCHEM_TOP)/src/libext/bin:$(PATH) $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_include)
+        NWMPI_LIB     = $(shell PATH=$(NWCHEM_TOP)/src/libext/bin:$(PATH)  $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_lib)
+        NWLIBMPI      = $(shell PATH=$(NWCHEM_TOP)/src/libext/bin:$(PATH) $(NWCHEM_TOP)/src/tools/guess-mpidefs --libmpi)
+        NWLIBMPI	+= $(shell pkg-config --libs-only-L hwloc 2> /dev/null)
+        ifeq ($(NWCHEM_TARGET),MACX64)
+           GOT_BREW = $(shell command -v brew 2> /dev/null)
+           ifdef GOT_BREW
+              NWLIBMPI	+= -L$(shell brew --prefix)/lib
+           endif
+	endif
+    else ifdef FORCE_MPI_ENV
+        ifndef MPI_INCLUDE
+            errormpi1:
+                $(info )
+                $(info FORCE_MPI_ENV set but MPI_INCLUDE not set)
+                $(info )
+                $(error )
+        else
+            NWMPI_INCLUDE = $(MPI_INCLUDE)
+        endif
+        ifndef MPI_LIB
+            errormpi2:
+                $(info )
+                $(info FORCE_MPI_ENV set but MPI_LIB not set)
+                $(info )
+                $(error )
+        else
+           NWMPI_LIB = $(MPI_LIB)
+	endif
+        ifndef LIBMPI
+            errormpi3:
+                $(info )
+                $(info FORCE_MPI_ENV set but LIBMPI not set)
+                $(info )
+                $(error )
+        else
+           NWLIBMPI = $(LIBMPI)
+	endif
+    else
+        ifeq ($(shell pwd), $(NWCHEM_TOP)/src)
+	    ifndef FORCE_MPI_ENV
+                ifdef LIBMPI
+                    $(info ***warning LIBMPI ignored since FORCE_MPI_ENV not set***)
+                endif
+                ifdef MPI_LIB
+                    $(info ***warning MPI_LIB ignored since FORCE_MPI_ENV not set***)
+                endif
+                ifdef MPI_INCLUDE
+                    $(info ***warning MPI_INCLUDE ignored since FORCE_MPI_ENV not set***)
+                endif
+	    endif
+	endif
+        # check if mpif90 is present
+        MPIF90YN = $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_include)
+        ifeq ($(MPIF90YN),mpif90notfound)
+            errormpif90:
+                $(info )
+                $(info mpif90 not found. Please add its location to PATH)
+                $(info e.g. export PATH=/usr/local/bin:/usr/lib64/openmpi/bin:...)
+                $(info )
+                $(error )
+        endif
+        NWMPI_INCLUDE = $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_include)
+        NWMPI_LIB     = $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_lib)
+        NWLIBMPI      = $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --libmpi)
+    endif
+
+    ifdef NWMPI_INCLUDE
+      LIB_INCLUDES += $(patsubst -I-I%,-I%,-I$(NWMPI_INCLUDE))
+    endif
+    ifdef NWMPI_LIB 
+        CORE_LIBS += $(patsubst -L-L%,-L%,-L$(NWMPI_LIB))
+    endif 
+    ifdef OLD_GA
+        CORE_LIBS += -ltcgmsg-mpi $(NWLIBMPI) 
+    else
+        CORE_LIBS += $(NWLIBMPI) 
+    endif
+else 
+   ifneq ($(MAKECMDGOALS),$(findstring $(MAKECMDGOALS), clean realclean distclean dependencies include_stamp deps_stamp directories $(BINDIR)/depend.x))
+    errornousempi:
+        $(info )
+        $(info MAKECMDGOALS $(MAKECMDGOALS))
+        $(info please set the env. variable USE_MPI)
+        $(info and provide a working MPI installation)
+        $(info )
+        $(error )
+    ifdef OLD_GA
+      CORE_LIBS += -ltcgmsg 
+    else
+      CORE_LIBS += 
+    endif
+    endif
+endif 
+
+INCLUDES = -I. $(LIB_INCLUDES) -I$(INCDIR) $(INCPATH)
+CPPFLAGS = $(INCLUDES) $(DEFINES) $(LIB_DEFINES)
+LDFLAGS = $(LDOPTIONS) -L$(LIBDIR) $(LIBPATH)
+LIBS = $(NW_MODULE_LIBS) $(CORE_LIBS) 
+
 #
 # Define known suffixes mostly so that .p files don\'t cause pc to be invoked
 #
@@ -4074,5 +4071,4 @@ else
 .f.o:; flint $(CPPFLAGS) -g -f -u $(SRCDIR)/nwchem.lbt $<
 
     endif
-
 endif
diff --git a/src/tools/GNUmakefile b/src/tools/GNUmakefile
@@ -763,7 +763,7 @@ clean:
 	@test -e $(BUILDDIR)/Makefile && { cd $(BUILDDIR) && $(MAKE) clean; } || echo "Not configured"
 
 realclean:
-	@rm -rf $(BUILDDIR) $(INSTALLDIR)
+	@rm -rf $(BUILDDIR) $(INSTALLDIR) *amp
 # remove all files that are not .o objects (eg lib*.a) from libga.a
 cleanlibga:
 	mkdir -p ob

diff --git a/src/xtb/GNUmakefile b/src/xtb/GNUmakefile
@@ -2,6 +2,21 @@ ifndef USE_TBLITE
 $(error USE_TBLITE must be set in order to use xTB methods)
 endif
 
+ifdef USE_TBLITE
+    DEFINES  += -DUSE_TBLITE
+    ifdef TBLITE_MESON
+        TBLITE_MODS=$(NWCHEM_TOP)/src/libext/tblite/tblite/_build/libtblite.so.0.2.0.p
+        MCTC_MODS=$(NWCHEM_TOP)/src/libext/tblite/tblite/_build/subprojects/mctc-lib/libmctc-lib.a.p
+    else
+        TBLITE_MODS=$(NWCHEM_TOP)/src/libext/include/tblite
+        MCTC_MODS=$(sort $(dir $(wildcard $(NWCHEM_TOP)/src/libext/include/mctc-lib/*/)))
+        MCHR_MODS=$(sort $(dir $(wildcard $(NWCHEM_TOP)/src/libext/include/multicharge/*/)))
+        TOMLF_MODS=$(sort $(dir $(wildcard $(NWCHEM_TOP)/src/libext/include/toml-f/*/)))
+        DFTD3_MODS=$(sort $(dir $(wildcard $(NWCHEM_TOP)/src/libext/include/s-dftd3/*/)))
+        DFTD4_MODS=$(sort $(dir $(wildcard $(NWCHEM_TOP)/src/libext/include/dftd4/*/)))
+    endif
+endif
+
 OBJ = xtb_energy.o xtb_input.o xtb_energy_gradient.o \
       xtb_rdinput.o xtb_guess.o xtb_spinpol.o xtb_print_param.o \
       xtb_restart_read.o xtb_restart_write.o

diff --git a/travis/build_env.sh b/travis/build_env.sh
@@ -175,7 +175,7 @@ if [[ "$os" == "Linux" ]]; then
 	    fi
 	    echo pkg to install: gfortran python3-dev  make perl  python3 rsync $mpi_libdev $mpi_bin $pkg_extra
             tries=0 ; until [ "$tries" -ge 10 ] ; do \
-			  $MYSUDO apt-get -y install gfortran python3-dev  make perl  python3 rsync $mpi_libdev $mpi_bin $pkg_extra \
+			  $MYSUDO apt-get -y install gfortran python3-dev python-dev-is-python3  make perl  python3 rsync $mpi_libdev $mpi_bin $pkg_extra \
 			      && break ;\
 			  tries=$((tries+1)) ; echo attempt no.  $tries    ; sleep 30 ;  done