Merge pull request #888 from edoapra/flaccid-fraction

more flang-17 updates

.github/workflows/github_actions.yml

@@ -369,7 +369,7 @@ jobs:
             experimental: true
             mpi_impl: mpich
             armci_network: MPI-TS
-            nwchem_modules: "nwdft driver solvation"
+            nwchem_modules: "tinyqmpw"
             fc: flang-new-17
       fail-fast: false
     env:

src/config/makefile.h

@@ -19,7 +19,7 @@
 # For development tree 
 #RELEASE := 
 # For current release tree
-RELEASE := 7.2.0
+RELEASE := 7.2.1
 
 #
 ifndef NWCHEM_TOP
@@ -251,6 +251,9 @@ endif
 #JN: under the new structure, tools should be listed first as
 # their header files are needed for dependency analysis of
 # other NWChem modules
+ifdef USE_INTERNALBLAS
+    NW_CORE_SUBDIRS += blas lapack
+endif
 ifdef USE_LIBXC
     NW_CORE_SUBDIRS += libext
 endif
@@ -280,6 +283,10 @@ ifdef BUILD_OPENBLAS
     BLAS_LIB=$(BLASOPT)
 endif
 
+ifdef USE_INTERNALBLAS
+    BLASOPT=-L$(NWCHEM_TOP)/lib/$(NWCHEM_TARGET)/ -lnwcblas
+    LAPACK_LIB=-L$(NWCHEM_TOP)/lib/$(NWCHEM_TARGET)/ -lnwclapack
+endif
 
 ifdef BUILD_SCALAPACK
     NW_CORE_SUBDIRS += libext
@@ -2131,6 +2138,9 @@ ifneq ($(TARGET),LINUX)
             CFLAGS_FORGA   = -mabi=64
         endif
 
+        ifeq ($(_CPU),loong64)
+            DONTHAVEM64OPT=Y
+        endif
         ifeq ($(_CPU),riscv64)
             DONTHAVEM64OPT=Y
             COPTIONS   =  -march=rv64gc -mabi=lp64d
@@ -3903,7 +3913,7 @@ MKDIR = mkdir
 #extract defines to be used with linear algebra libraries
 ifdef USE_INTERNALBLAS
     DEFINES += -DBLAS_NOTHREADS
-    BLAS_SIZE=8
+#    BLAS_SIZE=8
 endif
 ifdef BUILD_OPENBLAS
     DEFINES += -DOPENBLAS

src/libext/scalapack/build_scalapa.sh

@@ -140,6 +140,10 @@ ln -sf scalapack-$COMMIT scalapack
 #tar xzf scalapack.tgz
 cd scalapack
 # macos accelerate does not contain dcombossq
+if [[  ! -z "$USE_INTERNALBLAS" ]]; then
+    export USE_DCOMBSSQ=1
+    BLASOPT="-L${NWCHEM_TOP}/lib/${NWCHEM_TARGET} -lnwclapack -lnwcblas"
+fi
 if [[ $(echo "$LAPACK_LIB" |awk '/Accelerate/ {print "Y"; exit}' ) == "Y" ]]; then
     export USE_DCOMBSSQ=1
 fi

src/nwchem.F

@@ -30,7 +30,7 @@ c
 c  $Id$
 c
 c  ======================================================================================================
-C> \mainpage Northwest Computational Chemistry Package (NWChem) 7.2.0
+C> \mainpage Northwest Computational Chemistry Package (NWChem) 7.2.1
 C>
 C> NWChem is an open-source computational chemistry package distributed under the terms of
 C> the Educational Community License (ECL) 2.0
@@ -470,7 +470,7 @@ c
       write(LuOut,*)
       write(LuOut,*)
       call util_print_centered(LuOut,
-     $     'Northwest Computational Chemistry Package (NWChem) 7.2.0',
+     $     'Northwest Computational Chemistry Package (NWChem) 7.2.1',
      $     40, .true.)
       write(LuOut,*)
       write(LuOut,*)
@@ -566,7 +566,7 @@ C
 C  Print version information to ecce.out file
 C
       compiled(inp_strlen(compiled)+1:inp_strlen(compiled)+25) = 
-     $         ' Version 7.2.0'
+     $         ' Version 7.2.1'
       call ecce_print_version(compiled(1:inp_strlen(compiled)))
 C
       If ( Inp_StrLen(BatchID) .gt. 0) then

src/nwpw/nwpwlib/nwpwxc/nwpwxc_vdw3a.patch

@@ -1,5 +1,5 @@
 --- dftd3.f	2016-06-07 18:30:18.000000000 -0700
-+++ nwpwxc_vdw3a.F	2022-04-21 18:29:00.016746797 -0700
++++ nwpwxc_vdw3a.F	2023-10-16 10:55:00.981252161 -0700
 @@ -25,9 +25,36 @@
  
  C For the GNU General Public License, see <http://www.gnu.org/licenses/>
@@ -874,6 +874,15 @@
           if(nn.eq.6) then
                       s6  =xx(1)
                       rs6 =xx(2)
+@@ -1529,7 +1613,7 @@
+       return
+       endif 
+ ! read parameter file from home directory
+-      call system('hostname > .tmpx')
++      call util_system('hostname > .tmpx')
+       open(unit=43,file='.tmpx')
+       read(43,'(a)')ftmp
+       close(43,status='delete')
 @@ -1540,7 +1624,7 @@
        if(ex)then
           open(unit=42,file=dtmp)