updates from master

.github/workflows/github_actions.yml

@@ -442,15 +442,15 @@ jobs:
           ubuntu_ver=$(cat /etc/os-release | grep VERSION_ID |cut -d \" -f 2)
           dpkg-query -Wf '${Installed-Size}\t${Package}\n' | sort -n
           sudo apt-get purge -y azure-cli || true
-          sudo apt-get purge -y google-cloud-cli microsoft-edge-stable dotnet-sdk-7.0 dotnet-sdk-6.0 google-chrome-stable firefox
-          sudo apt-get purge -y temurin-17-jdk temurin-11-jdk temurin-8-jdk
+          sudo apt-get purge -y google-cloud-cli microsoft-edge-stable dotnet-sdk-* google-chrome-stable firefox
+          sudo apt-get purge -y temurin-*
           if [[ $ubuntu_ver == "20.04" ]]; then
-          sudo apt-get purge -y llvm-12-dev llvm-11-dev llvm-10-dev
+          sudo apt-get purge -y llvm-*-dev
           sudo apt-get purge -y hhvm
           sudo apt-get purge -y libgl1-mesa-dri
           fi
           if [[ $ubuntu_ver == "22.04" ]]; then
-          sudo apt-get purge -y llvm-13-dev llvm-14-dev llvm-15-dev
+          sudo apt-get purge -y llvm-*-dev
           fi
           sudo apt-get -y clean
           sudo apt-get autoremove -y 

QA/doqmtests.mpi

@@ -717,6 +717,8 @@ let "myexit+=$?"
 let "myexit+=$?"
 ./runtests.mpi.unix procs $np bsse_sodft
 let "myexit+=$?"
+./runtests.mpi.unix procs $np dft_nio_r2scan
+let "myexit+=$?"
 if [[ "$what" != "flaky" ]]; then
     echo
     echo  "the number of failed tests is" $myexit

QA/tests/dft_nio_r2scan/dft_nio_r2scan.nw

@@ -0,0 +1,105 @@
+echo
+
+start  bq_nio
+
+charge -18
+
+geometry o noprint noautosym
+  O 0 0 0
+  symmetry c2v
+end
+geometry ni noprint  noautosym noautoz
+  bq 0 0 -2.1 charge +0.5
+  Ni 0 0 0
+  bq 0 0  2.1 charge +0.5
+  symmetry c2v
+end
+
+geometry  nio_old units angstrom noautoz noprint noautosym
+  bqn    0     2.1   0.0 charge +2
+  bqn    0    -2.1   0.0 charge +2
+  bqn   2.1    0.0   0.0 charge +2
+  bqn  -2.1    0.0   0.0 charge +2
+   O     0     0     0
+   Ni    0     0     2.1
+  bq     0     2.1   2.1 charge -2
+  bq     0    -2.1   2.1 charge -2
+  bq    2.1    0     2.1 charge -2
+  bq   -2.1    0     2.1 charge -2
+  bq     0     0     4.2 charge -2
+   Ni    0     0    -2.1
+  bq     0     2.1  -2.1 charge -2
+  bq     0    -2.1  -2.1 charge -2
+  bq    2.1    0    -2.1 charge -2
+  bq   -2.1    0    -2.1 charge -2
+  bq     0     0    -4.2 charge -2
+  symmetry c2v
+end
+
+
+basis "ao basis" spherical
+  ni library "Wachters+f"
+  o library "DZP (Dunning)"
+END
+
+dft
+  direct
+  mulliken
+  mult 1
+  odft
+  xc hfexch
+  convergence energy 1d-8
+end
+
+set geometry ni
+charge +3
+dft
+  odft
+  mult 3
+  vectors input atomic output  nia.mos
+end
+task dft ignore
+
+set geometry ni
+charge +3
+dft
+  odft
+  mult -3
+  vectors input atomic output  nib.mos
+end
+task dft ignore
+
+set geometry o
+charge -2
+dft
+  odft
+  mult 1
+  vectors input atomic output  o.mos
+end
+task dft ignore
+
+charge -10
+set geometry nio_old
+dft
+  mult 1
+  odft
+  vectors input fragment o.mos \
+    nia.mos nib.mos output nio.mos
+  iterations 100
+end
+
+task dft energy 
+
+dft
+ vectors input nio.mos output nwxc.mos
+ xc r2scan
+end
+
+task dft
+
+dft
+ vectors input nio.mos output libxc.mos
+ xc mgga_c_r2scan 1.0 mgga_x_r2scan 1.0
+end
+
+task dft