Merge pull request #746 from edoapra/release-7-2-0

changes from master branch

.github/workflows/github_actions.yml

@@ -368,14 +368,7 @@ jobs:
         with:
           path: |
             ~/cache
-            ~/apps
           key: ${{ matrix.os }}-${{ matrix.mpi_impl}}-${{ matrix.fc}}-xcode${{ matrix.xcode_version}}-simint${{ matrix.use_simint}}-blas${{ matrix.blas}}-blas_size${{ matrix.blas_size}}-libxc${{matrix.use_libxc}}-tblite${{matrix.use_tblite}}-simd${{ env.simd }}-nwchemcache-v003
-      - name: fetch apps cache
-        if: steps.setup-cache.outputs.cache-hit == 'true'
-        run: |
-          if [[ -f ~/apps/oneapi/setvars.sh ]]; then \
-          echo "apps oneapi cache fetched" ; \
-          export GOT_APPSCACHE="Y" ; fi
       - name: build environment
         run: |
           pwd

QA/doqmtests.mpi

@@ -613,6 +613,10 @@ let "myexit+=$?"
 let "myexit+=$?"
 ./runtests.mpi.unix procs $np dft_r2scan0
 let "myexit+=$?"
+./runtests.mpi.unix procs $np scf_dftguess
+let "myexit+=$?"
+./runtests.mpi.unix procs $np back_to_atguess
+let "myexit+=$?"
 #
 ./runtests.mpi.unix procs $np ccsdt_ompt_w3pvdz
 let "myexit+=$?"

QA/nwparse.pl

@@ -18,7 +18,7 @@
 #           Richland, WA 99352-0999
 #
 $quiet = 0;
-$debug = 1;
+$debug = 0;
 $num_argv = @ARGV;
 
 if ($num_argv == 0) {
@@ -402,7 +402,7 @@
           }
         }
 
-	if (/Excitation energy/ || /Rotatory /) {
+	if (/Excitation energy/ || /Rotatory / || /IBO loc: largest element in /) {
 	    if ($debug) {print "\ndebug: $_";}
 	    @line_tokens = split(' ');
 	    $num_line_tokens = @line_tokens;

QA/tests/back_to_atguess/back_to_atguess.nw

@@ -0,0 +1,41 @@
+#
+# $Id$
+#
+
+title "Water geometry optimization in cc-pvdz basis set"
+
+start h2o
+
+geometry autosym
+  O    0.0    1.0    -0.02
+  H   -0.74   1.0    -0.76
+  H    0.74   1.0    -0.76
+  O    0.0    0.0    -0.02
+  H   -0.74   0.0    -0.76
+  H    0.74   0.0    -0.76
+end
+
+basis
+  H library cc-pvdz
+  O library cc-pvdz
+end
+
+driver
+  clear
+end
+
+scf; print low; end
+
+#task scf optimize
+dft
+vectors input hcore
+maxiter 1
+end
+task dft ignore
+
+set back_to_atguess 2
+dft
+maxiter 99
+end
+task dft
+