Merge pull request #222 from libAtoms/gap_fit_wfl_example

daisy-chained example

Author: gelzinyte

.github/workflows/pytests.yml

@@ -110,6 +110,11 @@ jobs:
         run: |
           echo $HOME/bin >> $GITHUB_PATH
 
+      - name: Install xTB
+        run: |
+          conda install -c conda-forge xtb-python
+          pip install typing-extensions
+
       - name: Install MPI dependencies
         if: env.use-mpi
         run: |

complete_pytest.tin

@@ -4,7 +4,9 @@ module purge
 module load compiler/gnu python/system python_extras/quippy
 
 # should include both tin and tin_ssh - not as good as real remote machine, but maybe close enough
-export EXPYRE_PYTEST_SYSTEMS='tin'
+if [ -z $EXPYRE_PYTEST_SYSTEMS ]; then
+    export EXPYRE_PYTEST_SYSTEMS='tin'
+fi
 
 echo  "GIT VERSION " $( git describe --always --tags --dirty ) > complete_pytest.tin.out 
 echo "" >> complete_pytest.tin.out