Merge branch 'master' of https://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=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	
+        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