Docker: Fix ASE test (was false positive for a while)

tools/docker/scripts/test_ase.sh

@@ -17,48 +17,42 @@ else
 fi
 
 echo -e "\n========== Installing CP2K =========="
+cat > /usr/bin/cp2k_shell << EndOfMessage
+#!/bin/bash -e
+source /opt/cp2k-toolchain/install/setup
+export OMP_NUM_THREADS=1
+mpiexec -np 2 /workspace/cp2k/exe/local/cp2k_shell.pdbg "\$@"
+EndOfMessage
+chmod +x /usr/bin/cp2k_shell
+
 # The cp2k main binary is used by ase/test/cp2k/cp2k_dcd.py.
 # https://gitlab.com/ase/ase/merge_requests/1109
 cat > /usr/bin/cp2k << EndOfMessage
 #!/bin/bash -e
 source /opt/cp2k-toolchain/install/setup
+export OMP_NUM_THREADS=1
 mpiexec -np 2 /workspace/cp2k/exe/local/cp2k.pdbg "\$@"
 EndOfMessage
 chmod +x /usr/bin/cp2k
 
+mkdir -p ~/.ase
+echo '{"cp2k": "/usr/bin/cp2k_shell"}' > ~/.ase/executables.json
+
 echo -e "\n========== Installing ASE =========="
 cd /opt/ase/
 git pull
-pip3 install .
+pip3 install ".[test]"
 
 echo -e "\n========== Running ASE Tests =========="
 cd /opt/ase/
-export ASE_CP2K_COMMAND="mpiexec -np 2 /workspace/cp2k/exe/local/cp2k_shell.pdbg"
-
-set +e # disable error trapping for remainder of script
-(
-set -e # abort if error is encountered
-for i in ./ase/test/cp2k/cp2k_*.py
-do
-  echo "Running $i ..."
-  python3 "$i" |& tee "/tmp/test_ase.out"
-  if grep "Exception ignored" "/tmp/test_ase.out" ; then
-    exit 1  # Found unraisable exception, e.g. in __del__.
-  fi
-done
-)
-
-EXIT_CODE=$?
-
-echo ""
-
 ASE_REVISION=$(git rev-parse --short HEAD)
-if (( EXIT_CODE )); then
-    echo "Summary: Something is wrong with ASE commit ${ASE_REVISION}."
-    echo "Status: FAILED"
-else
+
+if ase test -j 0 -c cp2k cp2k ; then
     echo "Summary: ASE commit ${ASE_REVISION} works fine."
     echo "Status: OK"
+else
+    echo "Summary: Something is wrong with ASE commit ${ASE_REVISION}."
+    echo "Status: FAILED"
 fi
 
 #EOF