Merge branch 'nwchemgit:master' into tce-cutensor-dts

.github/workflows/docker_actions.yml

@@ -22,7 +22,7 @@ jobs:
     timeout-minutes: 420
     steps:
       - name: Checkout
-        uses: actions/checkout@v3
+        uses: actions/checkout@v4
         with:
           repository: 'nwchemgit/nwchem-dockerfiles'
           fetch-depth: 5
@@ -35,15 +35,15 @@ jobs:
           key: ${{ matrix.folder}}-${{ matrix.fc}}/${{ matrix.archs}}-nwchem-dockeractions-v002
       - name: Qemu
         id: qemu
-        uses: docker/setup-qemu-action@v2
+        uses: docker/setup-qemu-action@v3
         with:
           image: tonistiigi/binfmt:qemu-v6.0.0-10
       - name: Available platforms
         run: |
           echo ${{ steps.qemu.outputs.platforms }}
           docker images
       - name: Set up Docker Buildx
-        uses: docker/setup-buildx-action@v2
+        uses: docker/setup-buildx-action@v3
         with:
           driver-opts: |
               image=moby/buildkit:v0.10.4
@@ -62,7 +62,7 @@ jobs:
         run: |
           echo "cache_hit=N" >> $GITHUB_ENV
       - name: build_schedule
-        uses: docker/build-push-action@v4
+        uses: docker/build-push-action@v5
         with:
           push: false
           context: ${{ matrix.folder }}

.github/workflows/github_actions.yml

@@ -277,13 +277,13 @@ jobs:
             fc: gfortran-10
             cc: gcc-10
             use_libxc: 1
-          - os: macos-11
+          - os: macos-13
             experimental: true 
             mpi_impl: openmpi
             armci_network: MPI-PR
             nwchem_modules: "qmandpw qmd"
-            fc: gfortran-10
-            cc: gcc-10
+            fc: gfortran-12
+            xcode_version: 15.0
           - os: macos-12
             experimental: true
             mpi_impl: openmpi
@@ -385,9 +385,10 @@ jobs:
     continue-on-error: ${{ matrix.experimental }}
     steps:
       - name: Checkout code
-        uses: actions/checkout@v3
+        uses: actions/checkout@v4
         with:
-          fetch-depth: 40
+          show-progress:
+          fetch-depth: 200
       - name: Get Instruction
         id: get-simd
         run: |

.github/workflows/github_actions_archs.yml

@@ -57,7 +57,7 @@ jobs:
           path: |
             ~/cache
           key: ${{ runner.os }}-${{ matrix.mpi_impl}}-${{ matrix.distro}}-${{ matrix.arch}}-nwchem-v009
-      - uses: actions/checkout@v3
+      - uses: actions/checkout@v4
         name: Checkout
         with:
           fetch-depth: 40

.github/workflows/lint_python.yml

@@ -11,7 +11,7 @@ jobs:
   lint_python:
     runs-on: ubuntu-latest
     steps:
-      - uses: actions/checkout@v3
+      - uses: actions/checkout@v4
       - uses: actions/setup-python@v4
         with:
           python-version: '3.11'

QA/doqmtests.mpi

@@ -627,6 +627,15 @@ let "myexit+=$?"
 let "myexit+=$?"
 ./runtests.mpi.unix procs $np back_to_atguess
 let "myexit+=$?"
+./runtests.mpi.unix procs $np chem_library_h4_sto6g_0.000
+let "myexit+=$?"
+./runtests.mpi.unix procs $np dft_pt13_spinsetf
+let "myexit+=$?"
+# dielectric const bug  https://github.com/nwchemgit/nwchem/issues/776
+./runtests.mpi.unix procs $np ch4-scf-dft-prop
+let "myexit+=$?"
+./runtests.mpi.unix procs $np ch4-dft-scf-prop
+let "myexit+=$?"
 # superheavy elements check
 source ./qa_funcs.sh
 strings -a $(get_nwchem_executable) |grep Tennessine >& /dev/null

QA/nwparse.pl

@@ -166,15 +166,15 @@
 		if (! $quiet) {
 		    printf " %10s %10.3f %10.3f %10.3f\n", 
 		         $atoms[$iatom], 
-		         set_to_digits($grads[$indx1],4), 
-		         set_to_digits($grads[$indx2],4),
-  		         set_to_digits($grads[$indx3],4);
+		         set_to_digits($grads[$indx1],3), 
+		         set_to_digits($grads[$indx2],3),
+  		         set_to_digits($grads[$indx3],3);
 		}
 		printf FILE_OUTPUT " %10s %10.3f %10.3f %10.3f\n", 
 		         $atoms[$iatom], 
-		         set_to_digits($grads[$indx1],4), 
-		         set_to_digits($grads[$indx2],4),
-  		         set_to_digits($grads[$indx3],4);
+		         set_to_digits($grads[$indx1],3), 
+		         set_to_digits($grads[$indx2],3),
+  		         set_to_digits($grads[$indx3],3);
 	    }
 
 	    @atoms = ();
@@ -442,7 +442,7 @@
             }
             printf FILE_OUTPUT "%.10f\n", set_to_digits(@line_tokens[$itok],10);
         }
-	if (/isotropic =/ || /anisotropy =/ ) {
+	if (/sotropic =/ || /anisotropy =/ ) {
 		if ($debug) {print "\ndebug: $_";}
 		@line_tokens = split(' ');
 		$num_line_tokens = @line_tokens;
@@ -670,8 +670,6 @@ sub set_to_digits
     for ($i = 0; $i < $digits ; $i++) {$value *= 10.0;}
     if ($value < 0.0) {$value -= 0.5;}
     else              {$value += 0.5;}
-    if ($value < 0.0) {$value -= 5*10.**(-2);}
-    else              {$value += 5*10.**(-2);}
     $value = int ($value);
     for ($i = 0; $i < $digits ; $i++) {$value /= 10.0;}
     if (abs($value) == 0.0) {$value = 0.0;}

QA/runtests.mpi.unix

@@ -390,6 +390,7 @@ sync
     echo "     NWChem execution failed"
     let "overall_status+=1"
     tail -50 $TESTOUTPUTS/$OUTPUTFILE
+    cat $TESTOUTPUTS/$ERRORFILE
     continue
   fi
    time=(60 "$x")

QA/tests/ch2_props4_bp/ch2_props4_bp.nw

@@ -42,7 +42,7 @@ dft
  grid xfine
  direct
  xc becke88 perdew86
- convergence energy 1e-8 diis 80 ncyds 80 damp 0
+ convergence energy 1e-8 
 end
 
 task dft property