Merge pull request nwchemgit#952 from edoapra/flaccid-fraction

updates

.github/workflows/github_actions.yml

@@ -254,6 +254,14 @@ jobs:
             fc: gfortran-10
             cc: gcc
             use_libxc: 1
+          - os: macos-14
+            experimental: true 
+            mpi_impl: openmpi
+            armci_network: MPI-TS
+            nwchem_modules: "tinyqmpw python"
+            fc: gfortran-13
+            use_libxc: 1
+            xcode_version: 15.2
           - os: ubuntu-20.04
             experimental: true 
             mpi_impl: mpich
@@ -286,7 +294,7 @@ jobs:
             fc: gfortran-10
             cc: gcc-10
             use_libxc: 1
-          - os: macos-13
+          - os: macos-14
             experimental: true 
             mpi_impl: openmpi
             armci_network: MPI-PR
@@ -398,7 +406,7 @@ jobs:
             cc: gcc
             blas: "brew_openblas"
             blas_size: 4
-          - os: macos-13
+          - os: macos-14
             experimental: true
             mpi_impl: openmpi
             armci_network: MPI-TS

README.md

@@ -2,6 +2,7 @@
 [![NWChem_CI](https://img.shields.io/github/actions/workflow/status/nwchemgit/nwchem/github_actions.yml?style=plastic)](https://github.com/nwchemgit/nwchem/actions)   
 <!---[![Build Travis-CI Status](https://img.shields.io/travis/nwchemgit/nwchem.svg)](https://travis-ci.org/nwchemgit/nwchem/builds)--->
 [![License](https://img.shields.io/badge/license-ECL2-blue.svg)](https://raw.githubusercontent.com/nwchemgit/nwchem/master/LICENSE.md)  
+![GitHub top language](https://img.shields.io/github/languages/top/nwchemgit/nwchem)
 ![Github Downloads All Releases](https://img.shields.io/github/downloads/nwchemgit/nwchem/total)   
 ![Homebrew Downloads](https://img.shields.io/homebrew/installs/dy/nwchem?label=Homebrew%20downloads)![Conda-Forge Downloads](https://img.shields.io/conda/dn/conda-forge/nwchem?label=Conda-forge%20downloads)![Docker Pulls](https://img.shields.io/docker/pulls/nwchemorg/nwchem-700.fedora.sockets?label=Docker%20pulls)    
 ![Github Downloads Release 6.8](https://img.shields.io/github/downloads/nwchemgit/nwchem/v6.8-release/total)
@@ -13,7 +14,8 @@
 ![Github Downloads Release 7.2.2](https://img.shields.io/github/downloads/nwchemgit/nwchem/v7.2.2-release/total)
 
 
-[![All Releases tags](https://img.shields.io/github/release/nwchemgit/nwchem/all.svg)](https://github.com/nwchemgit/nwchem/releases)  
+[![All Releases tags](https://img.shields.io/github/release/nwchemgit/nwchem/all.svg)](https://github.com/nwchemgit/nwchem/releases)
+![GitHub Release Date](https://img.shields.io/github/release-date/nwchemgit/nwchem)
 [![EMSL](https://rawgit.com/nwchemgit/nwchem/master/contrib/git.nwchem/emsl_logo2.svg)](https://www.emsl.pnl.gov)
 
 ## NWChem: Open Source High-Performance Computational Chemistry

src/GNUmakefile

@@ -104,7 +104,11 @@ endif
 libraries:
 	@for dir in $(SUBDIRS); do \
 		echo Making $@ in $$dir; \
-		$(MAKE)	-C $$dir || exit 1 ;  \
+		if [ $@  == "include_stamp" ] || [ $@  == "dependencies"  ]; then \
+		$(MAKE)	SKIP_COMPILERS=1 -C $$dir || exit 1  ; \
+		else \
+		$(MAKE)	-C $$dir || exit 1 ; \
+		fi \
 	done
 
 showdir: 
@@ -129,7 +133,8 @@ realclean:
 	-$(RM) $(LIBDIR)/*.a $(BINDIR)/*
 	-$(RM) *.db movecs fort.41 fort.44
 	-$(RM) util/util_version.F
-	@# -$(RM) 64_to_32 32_to_64 deps_stamp mpi_include.txt # This conversion is such a hassle that realclean should not force it.
+	-$(RM) mpi_include.txt ga_cppflags.txt  ga_ldflags.txt  ga_use_scalapack.txt oblas_ompcheck_done.txt
+	@# -$(RM) 64_to_32 32_to_64 deps_stamp # This conversion is such a hassle that realclean should not force it.
 
 .PHONY:	cleanF
 cleanF:
@@ -159,13 +164,11 @@ sngl_to_dbl dbl_to_sngl 64_to_32 32_to_64:
 		$(MAKE)	-C $$dir $@ || exit 1 ;  \
 	done
 	touch $@
-ifndef QUICK_BUILD
 deps_stamp:
 	for dir in $(SUBDIRS); do \
-		$(MAKE)	-i -C $$dir dependencies include_stamp ;  \
+		$(MAKE)	-i SKIP_COMPILERS=1 -C $$dir dependencies include_stamp ;  \
 	done
 	touch $@
-endif
 clear_64_to_32:
 	-$(RM) 32_to_64
 
@@ -245,7 +248,7 @@ source:
 	cat stubs.F nwchem.F > source
 ifdef SUBDIRS
 	for dir in $(SUBDIRS); do \
-		$(MAKE)	-C $$dir $@ || exit 1 ;  \
+		echo TARGET is $@ ; $(MAKE)	-C $$dir $@ || exit 1 ;  \
 	done
 endif
 

src/config/makefile.h

@@ -1277,6 +1277,7 @@ ifeq ($(TARGET),MACX64)
         _FC=gfortran
         USE_FLANG=1
     endif
+    FLANG_NEW=false		  
     ifeq ($(USE_FLANG),1)
         FLANG_NEW = $(shell [ $(shell $(FC) --help |head -1| cut -d " " -f 2 )  == flang ] && echo true || echo false)
     endif
@@ -2037,7 +2038,7 @@ ifneq ($(TARGET),LINUX)
             _FC=gfortran
             USE_FLANG=1
         endif
-
+        FLANG_NEW=false
         ifeq ($(USE_FLANG),1)
 		FLANG_NEW = $(shell [ $(shell $(FC) --help |head -1| cut -d " " -f 2 )  == flang ] && echo true || echo false)
 	endif
@@ -2155,7 +2156,7 @@ ifneq ($(TARGET),LINUX)
             endif
             ifeq ($(V),-1)
                 ifeq ($(FLANG_NEW),false)
-                FOPTIONS += -w
+                  FOPTIONS += -w
 		endif
                 COPTIONS += -w
             else
@@ -3945,7 +3946,7 @@ LIBS = $(NW_MODULE_LIBS) $(CORE_LIBS)
 #
 V = 0
 ACTUAL_FC := $(FC)
-NWFC_-1 = @echo "Compiling $<..."; $(ACTUAL_FC) 2> >(grep -v warning|grep -v  '\^\^' |grep -v previous\ ref >&2)
+NWFC_-1 = @echo "Compiling $<..."; $(ACTUAL_FC) 2> >(grep -iv warning|grep -v  '\^\^' |grep -v previous\ ref >&2)
 NWFC_0 = @echo "Compiling $<..."; $(ACTUAL_FC)
 NWFC_1 = $(ACTUAL_FC)
 NWFC = $(NWFC_$(V))

src/config/makelib.h

@@ -147,12 +147,10 @@ ifdef OBJ_OPTIMIZE
 endif
 
 dummy:
-
 else
 
   LIBOBJ := $(patsubst %,$(LIBRARY_PATH)(%),$(OBJ_OPTIMIZE))
 $(LIBRARY_PATH):	$(LIBOBJ)
-
 # Previous line must contain tab for empty command
 endif
 
@@ -189,7 +187,7 @@ endif
 	  if [ "$$list" ] ; then \
 	        $(CNFDIR)/lockfile -steal $(LOCKFILE) || exit 1 ; \
                 echo  $(AR) $(ARFLAGS) $(LIBRARY_PATH) $$list ; \
-  		echo $$list|grep -v truncated | xargs -n 300 $(AR) $(ARFLAGS) $(LIBRARY_PATH) 2>&1  ; \
+		echo $$list|grep -v truncated | xargs -n 300 $(AR) $(ARFLAGS) $(LIBRARY_PATH) 2>&1  ; \
 	        /bin/rm -f $$list ; \
 	        echo $(RANLIB) $(LIBRARY_PATH) ; $(RANLIB) $(LIBRARY_PATH) ; \
 	        /bin/rm -f $(LOCKFILE) ; \
@@ -212,7 +210,7 @@ endif
 
 MAKESUBDIRS = +@for dir in $(SUBDIRS); do \
 			echo Making $@ in $$dir; \
-			$(MAKE)	-C $$dir $@ || exit 1 ; done
+			$(MAKE) SKIP_COMPILERS=1 -C $$dir $@  || exit 1 ; done
 
 ifdef SUBDIRS
 ifndef OPTIMIZE
@@ -223,7 +221,12 @@ ifndef OPTIMIZE
 subdirs:        
 	@for dir in $(SUBDIRS); do \
 		echo Making all in $$dir; \
+		if [ $@  == "include_stamp" ] || [ $@  == "dependencies"  ]; then \
+		echo skipping ; \
+		$(MAKE)	SKIP_COMPILERS=1 -C $$dir || exit 1  ; \
+		else \
 		$(MAKE)	 -C $$dir || exit 1 ;  \
+		fi \
         done
 endif
 endif
@@ -254,7 +257,7 @@ ifdef SUBDIRS
 endif
 	touch include_stamp
 endif
-endif
+endif # QUICKBUILD
 ifdef CONVERT_ALL
 64_to_32:
 	$(CNFDIR)/64_to_32 *.F *.f *.c *.f90
@@ -309,7 +312,7 @@ ifdef SUBDIRS
 endif
 	-$(RM) -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt $(LIB_TARGETS)
 	if [ -f $(LIBRARY_PATH) ] ; then \
-  		echo $(OBJ) $(OBJ_OPTIMIZE)| xargs -n 300 $(AR) d $(LIBRARY_PATH) ; \
+		echo $(OBJ) $(OBJ_OPTIMIZE)| xargs -n 300 $(AR) d $(LIBRARY_PATH) ; \
 		if [ `$(AR) t $(LIBRARY_PATH) | wc | awk ' {print $$1;}'` -eq 0 ] ; then \
 			$(RM) -f $(LIBRARY_PATH) ; \
 		fi ; \
@@ -327,7 +330,7 @@ endif
 .PHONY: tags_clean
 tags_clean:
 	find . -name TAGS -print -exec rm -f "{}" ";"
-	
+
 .PHONY:	cleanF
 cleanF:
 ifdef SUBDIRS
@@ -392,7 +395,20 @@ endif
 
 dependencies:	$(wildcard *.c) $(wildcard *.F) $(BINDIR)/depend.x
 ifndef QUICK_BUILD
-	$(BINDIR)/depend.x $(LIB_INCLUDES) $(INCPATH) > dependencies
+#	  if [ $V  == '-1' ]; then \
+#	  $$MYSTDERR = " 2> /dev/null"		\
+#	  fi \
+#				echo MYSTDERROR $$MYSTDERR \
+#	ifeq ($(V),-1)
+#	MYSTDERR = " 2> /dev/null"
+#	else
+#	MYSTDERR = " "
+#	endif
+ifeq ($(V),-1)
+	@$(BINDIR)/depend.x $(LIB_INCLUDES) $(INCPATH)  > dependencies
+else
+	$(BINDIR)/depend.x $(LIB_INCLUDES) $(INCPATH)  > dependencies
+endif
 endif
 
 -include dependencies

src/include/GNUmakefile

@@ -12,7 +12,7 @@ ifndef QUICK_BUILD
 includes:
 	for dir in $(SUBDIRS); do \
 		echo Making include_stamp in $(SRCDIR)/$$dir ; \
-		(cd $(SRCDIR)/$$dir; $(MAKE) include_stamp) ; \
+		(cd $(SRCDIR)/$$dir; $(MAKE) SKIP_COMPILERS=1 include_stamp) ; \
 	done
 
 include_stamp sngl_to_dbl dbl_to_sngl 64_to_32 32_to_64:

src/nwdft/scf_dft/dft_scf.F

@@ -827,40 +827,15 @@ logical function dft_scf(rtdb, Etold, Enuc, iVcoul_opt, iVxc_opt,
         do i=1,ipol
           call ga_copy(g_rel(i),g_zora_Kinetic(i))
         enddo
-      end if  ! do_zora
-c
-c     -------------------------------------------------
-c     set up an exact decoupling Hamiltonian (optional)
-c     -------------------------------------------------
-
-      if (do_x2c) then
-        if (me.eq.0) write (luout,*) 'allocating g_x2c',nbf_ao
-
-        if(.not.ga_duplicate(g_vxc(1),g_rel(1),'x2c 1'))
-     &     call errquit('dft_scf: ga_duplicate failed',666, GA_ERR)
-        call ga_zero(g_rel(1))
-
-        if (me.eq.0) write (luout,*) 'calling calc_x2c_1e_scalar'
-
-c       note: g_vxc is used as temp array in the numerical
-c       integration routines.
-c       g_x2c_u2c is created in the x2c routine and survives
-c       if keepU=.T. Same for the transformation matrices g_xc_u(:).
-c       optionally, g_x2c_c2u is also allocated and kept.
-
-        call calc_x2c_1e_scalar_ga(rtdb, 
-     &    nexc, g_dens_at, g_vxc, g_rel(1), g_x2c_u,
-     &    g_x2c_u2c, g_x2c_c2u, toll_s)
-
-
-        if (ipol.gt.1) then
-          if(.not.ga_duplicate(g_vxc(2),g_rel(2),'x2c 2'))
-     &     call errquit('dft_scf: ga_duplicate failed',1, GA_ERR)
-          call ga_copy(g_rel(1),g_rel(2))
-        end if
-
-
-      end if                    ! do_x2c
+      end if                    ! do_zora
+      call x2c_guess(rtdb,nexc,ipol,
+     t     toll_s,
+     d     do_x2c,
+     g     g_vxc,g_rel,g_dens_at,
+     g     g_x2c_u,g_x2c_u2c,
+     N     nbf_ao)
+
+c      
 c
 c     == determine guess ==
       if(.not.rtdb_get(rtdb,'back_to_atguess',mt_int,1,

src/nwdft/x2c/GNUmakefile

@@ -13,6 +13,7 @@
        calc_x2c_hfc_scalar.o \
        write_x2c_pc_dip.o \
        read_x2c_pc_dip.o \
+       x2c_utils.o \
        x2c_scf.o
 
 

src/nwdft/x2c/x2c_utils.F

@@ -0,0 +1,57 @@
+      subroutine x2c_guess(rtdb,nexc,ipol,
+     t     toll_s,
+     d     do_x2c,
+     g     g_vxc,g_rel,g_dens_at,
+     g     g_x2c_u,g_x2c_u2c,
+     N     nbf_ao)
+      implicit none
+#include "rtdb.fh"
+#include "global.fh"
+#include "stdio.fh"
+#include "errquit.fh"
+      integer rtdb,nexc,ipol
+      double precision toll_s
+      logical do_x2c
+      integer g_vxc(*) ! [input]
+      integer g_rel(*)          ! [output]
+      integer g_dens_at(*)
+      integer g_x2c_u(*),g_x2c_u2c,g_x2c_c2u
+      integer nbf_ao
+c
+      integer me
+c      
+c     -------------------------------------------------
+c     set up an exact decoupling Hamiltonian (optional)
+c     -------------------------------------------------
+      me=ga_nodeid()
+      if (do_x2c) then
+        if (me.eq.0) write (luout,*) 'allocating g_x2c',nbf_ao
+
+        if(.not.ga_duplicate(g_vxc(1),g_rel(1),'x2c 1'))
+     &     call errquit('dft_scf: ga_duplicate failed',666, GA_ERR)
+        call ga_zero(g_rel(1))
+
+        if (me.eq.0) write (luout,*) 'calling calc_x2c_1e_scalar'
+
+c       note: g_vxc is used as temp array in the numerical
+c       integration routines.
+c       g_x2c_u2c is created in the x2c routine and survives
+c       if keepU=.T. Same for the transformation matrices g_xc_u(:).
+c       optionally, g_x2c_c2u is also allocated and kept.
+
+        call calc_x2c_1e_scalar_ga(rtdb, 
+     &    nexc, g_dens_at, g_vxc, g_rel(1), g_x2c_u,
+     &    g_x2c_u2c, g_x2c_c2u, toll_s)
+
+
+        if (ipol.gt.1) then
+          if(.not.ga_duplicate(g_vxc(2),g_rel(2),'x2c 2'))
+     &     call errquit('dft_scf: ga_duplicate failed',1, GA_ERR)
+          call ga_copy(g_rel(1),g_rel(2))
+        end if
+
+
+      end if                    ! do_x2c
+
+      return
+      end

travis/compile_nwchem.sh

@@ -108,28 +108,13 @@ fi
 #compilation
 export MAKEFLAGS=-j3
 echo    "$FOPT$FDOPT"
-    mkdir -p ../bin/$NWCHEM_TARGET
-    gcc -o ../bin/$NWCHEM_TARGET/depend.x config/depend.c
-    make nwchem_config
-    cd libext   && make V=-1  && cd ..
-    cd tools    && make V=-1  && cd ..
-    make SKIP_COMPILERS=1 deps_stamp  >& deps.log
-    echo tail deps.log '11@@@'
-    tail -10  deps.log
-    grep -i python deps.log || true
-    echo done tail deps.log '11@@@'
     python3 -V || true
     python3-config  --ldflags || true
-    cd python && rm -f dependencies include_stamp ||true && make dependencies include_stamp && cd ..
-    cd 64to32blas && make SKIP_COMPILERS=1 dependencies include_stamp && cd ..
-    make directories
-    export QUICK_BUILD=1
     if [[ -z "$FOPT" ]]; then
-	make V=0   -j3
+	make V=-1   -j3
     else
-	make V=0 FOPTIMIZE="$FOPT"   -j3
+	make V=-1 FOPTIMIZE="$FOPT"   -j3
     fi
-     unset QUICK_BUILD
      cd $TRAVIS_BUILD_DIR/src/64to32blas 
      make
      cd $TRAVIS_BUILD_DIR/src

travis/nwchem.bashrc

@@ -200,3 +200,5 @@ if [[ "$USE_LIBXC" == "-1" ]]; then
     export LIBXC_LIB=/usr/lib/x86_64-linux-gnu
     export LIBXC_INCLUDE=/usr/include
 fi
+
+export PYTHONVERSION=$(python -V| cut -d ' ' -f 2 |cut -d . -f 1-2)