Merge pull request #1038 from edoapra/compilers-august-2024

Updates
nwchemgit · Nov 7, 2024 · 6c12003 · 6c12003
2 parents 5d00cd0 + 50defee
commit 6c12003
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Showing 4 changed files with 32 additions and 12 deletions.
diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml
@@ -379,6 +379,12 @@ jobs:
             armci_network: MPI-TS
             nwchem_modules: "nwdft driver solvation mp2_grad mcscf ccsd rimp2 fcidump nwc_columbus"
             fc: ifx
+          - os: ubuntu-22.04
+            experimental: true
+            mpi_impl: mpich
+            armci_network: MPI-TS
+            nwchem_modules: "tinyqmpw"
+            fc: flang-new-20
           - os: ubuntu-22.04
             experimental: true
             mpi_impl: mpich

diff --git a/QA/runtests.mpi.unix b/QA/runtests.mpi.unix
@@ -32,7 +32,8 @@
 export HYDRA_DEBUG=0
 # find memory leaks using  this glibc feature that
 # initialized memory blocks to non-zero values
-if [[ -z "${USE_ASAN}"  ]] && [[ "${FC}" != "flang-new-20"  ]]; then
+#if [[ -z "${USE_ASAN}"  ]] && [[ "${FC}" != "flang-new-20"  ]]; then
+if [[ -z "${USE_ASAN}"  ]]; then
     export MALLOC_PERTURB_=$(($RANDOM % 255 + 1))
 fi    
 source ./qa_funcs.sh

diff --git a/src/basis/basis.F b/src/basis/basis.F
@@ -4481,6 +4481,7 @@ logical function bas_match_tags(tag_from_geom,basisin,btag)
       integer g_atn           ! geometry tag -> atomic number
       character*2 b_sym       ! basis set tag -> symbol name
       character*16 b_elem     ! basis set tag -> element name
+      character*16 bs_tag_i
       integer b_atn           ! basis set tag -> atomic number
       logical debug           ! true for extra output
 c
@@ -4511,10 +4512,13 @@ logical function bas_match_tags(tag_from_geom,basisin,btag)
 c
 c... first match full geometry tag to full basis tag list 
 c          did the user specifically assign a tag ?
-
+c     lowercase tags
+      call inp_lcase(gstring)
       nbtgs = infbs_head(HEAD_NTAGS,basis)
       do i = 1, nbtgs
-        if (gstring.eq.bs_tags(i,basis)) then
+        bs_tag_i=bs_tags(i,basis)
+        call inp_lcase(bs_tag_i)
+        if (gstring.eq.bs_tag_i) then
           bas_match_tags = .true.
           btag = i
           bsmatch = bs_tags(i,basis)
@@ -4597,6 +4601,7 @@ logical function bas_match_tags(tag_from_geom,basisin,btag)
             call errquit('bas_match_tags: fatal error ',911, BASIS_ERR)
           endif
         endif
+#if 0
         if (g_elem.eq.b_elem) then
           bas_match_tags = .true.
           btag = i
@@ -4608,6 +4613,7 @@ logical function bas_match_tags(tag_from_geom,basisin,btag)
           bsmatch = bs_tags(i,basis)
           goto 00009
         endif
+#endif
       enddo
       if (debug)
      &    write(luout,*)'bas_match_tags:debug: no match for tag <',

diff --git a/src/libext/elpa/build_elpa.sh b/src/libext/elpa/build_elpa.sh
@@ -51,6 +51,7 @@ fi
 if [[ "$FC" = "ftn"  ]] ; then
     MPIF90="ftn"
     MPICC="cc"
+    MPICXX="CC"
 else
     if ! [ -x "$(command -v mpif90)" ]; then
 	echo
@@ -68,7 +69,11 @@ else
     fi
 fi
 if [[  -z "${FC}" ]]; then
-    FC=$($MPIF90 -show|cut -d " " -f 1)
+    if [[ ! -z ${PE_ENV} ]]; then
+	FC=ftn
+    else
+	FC=$($MPIF90 -show|cut -d " " -f 1)
+    fi
 fi
 
 if [[  -z "${BLAS_SIZE}" ]]; then
@@ -85,7 +90,11 @@ if [[   -z "${CC}" ]]; then
     CC=cc
 fi
 if [[   -z "${CXX}" ]]; then
-    CXX=c++
+    if [[ ! -z ${PE_ENV} ]]; then
+	CXX=CC
+    else
+	CXX=c++
+    fi
 fi
 if [[ ${FC} == flang ]] || [[ ${PE_ENV} == AOCC ]]; then
     GOTCLANG=1
@@ -128,6 +137,8 @@ if [[ ${FC} == ifort ]] || [[ ${FC} == ifx ]] || [[ ${PE_ENV} == INTEL ]] ; then
 
 #    CPP="cpp -E"
 fi
+#set USE_MANUALCPP=1 on Crays
+if [[ ! -z ${PE_ENV} ]]; then export USE_MANUALCPP=1; fi
 if [[ ! -z "$MKLROOT"   ]] ; then
     if [[ ${BLAS_SIZE} == 8 ]]; then
 	SCALAPACK_FCFLAGS+=" -I${MKLROOT}/include/intel64/ilp64"
@@ -246,6 +257,7 @@ export SCALAPACK_FCFLAGS+="${MYLINK}"
 export LIBS="${MYLINK}"
 export    FC=$MPIF90
 export CC=$MPICC
+echo FC is $MPIF90 CC is $MPICC CXX is $MPICXX
  FC=$MPIF90 CC=$MPICC CXX=$MPICXX ../configure \
     $sixty4_int \
   CFLAGS="$MYCFLAGS" \
@@ -264,13 +276,8 @@ unset SCALAPACK_FCFLAGS
 unset SCALAPACK_LDFLAGS
 echo mpif90 is `which mpif90`
 echo MPIF90 is "$MPIF90"
-if [[ "$USE_MANUALCPP" == 1 ]]; then
-    echo @@@@ MANUALCPP @@@
-    make FC="$SRCDIR/remove_xcompiler $SRCDIR/manual_cpp mpif90"   -j4
-else
-    make  FC=$MPIF90 CC=$MPICC CXX=$MPICXX -j4
-fi
-
+if [[ "$USE_MANUALCPP" == 1 ]]; then echo @@@@ MANUALCPP @@@; fi
+make FC=$MPIF90 CC=$MPICC CXX=$MPICXX -j4
 if [[ "$?" != "0" ]]; then
     echo " "
     echo "Elpa compilation failed"