Merge branch 'master' of github.com:libAtoms/extxyz

Author: jameskermode

.github/workflows/python-package.yml

@@ -38,30 +38,30 @@ jobs:
         flake8 . --count --select=E9,F63,F7,F82 --show-source --statistics --exclude .git,QUIP
         # exit-zero treats all errors as warnings. The GitHub editor is 127 chars wide
         flake8 . --count --exit-zero --max-complexity=10 --max-line-length=127 --statistics --exclude=.git,QUIP
-    - name: Build QUIP/libAtoms
-      env: 
-        QUIP_ARCH: linux_x86_64_gfortran
-        HAVE_GAP: 0
-      run: |
-        pwd
-        sudo apt-get update -y
-        sudo apt-get install -y  gfortran libblas-dev liblapack-dev \
-          openmpi-bin libopenmpi-dev netcdf-bin libnetcdf-dev libhdf5-serial-dev \
-          python3-numpy
-        git clone --recursive https://github.com/libAtoms/QUIP QUIP
-        mkdir -p QUIP/build/${QUIP_ARCH}
-        cp QUIP/.github/workflows/Makefile.inc QUIP/build/${QUIP_ARCH}/Makefile.inc
-        (cd QUIP && make libAtoms)	
-    - name: Build Fortran executable
-      env:
-        QUIP_ARCH: linux_x86_64_gfortran
-      run:
-        QUIP_ROOT=${PWD}/QUIP make -C libextxyz fextxyz
+    # - name: Build QUIP/libAtoms
+    #   env: 
+    #     QUIP_ARCH: linux_x86_64_gfortran
+    #     HAVE_GAP: 0
+    #   run: |
+    #     pwd
+    #     sudo apt-get update -y
+    #     sudo apt-get install -y  gfortran libblas-dev liblapack-dev \
+    #       openmpi-bin libopenmpi-dev netcdf-bin libnetcdf-dev libhdf5-serial-dev \
+    #       python3-numpy
+    #     git clone --recursive https://github.com/libAtoms/QUIP QUIP
+    #     mkdir -p QUIP/build/${QUIP_ARCH}
+    #     cp QUIP/.github/workflows/Makefile.inc QUIP/build/${QUIP_ARCH}/Makefile.inc
+    #     (cd QUIP && make libAtoms)	
+    # - name: Build Fortran executable
+    #   env:
+    #     QUIP_ARCH: linux_x86_64_gfortran
+    #   run:
+    #     QUIP_ROOT=${PWD}/QUIP make -C libextxyz fextxyz
     - name: Test with pytest
       run: |
-        USE_FORTRAN=T pytest -v --ignore QUIP
-    # # Uncomment to get SSH access for testing
-    # - name: Setup tmate session
-    #   if: failure()
-    #   uses: mxschmitt/action-tmate@v3
-    #   timeout-minutes: 15	
+        USE_FORTRAN=F pytest -v --ignore QUIP
+    # Uncomment to get SSH access for testing
+    - name: Setup tmate session
+      if: failure()
+      uses: mxschmitt/action-tmate@v3
+      timeout-minutes: 15