Fix and improve CI

.github/workflows/ci.yml

@@ -5,32 +5,40 @@ on:
     branches: [ master ]
   pull_request:
     branches: [ master ]
+  schedule:
+    # Run every Sunday at midnight
+    - cron:  '0 0 * * 0'
+
+defaults:
+  run:
+    shell: bash -l {0}
 
 jobs:
   build:
     runs-on: ubuntu-18.04
     strategy:
+      fail-fast: false
       matrix:
         include:
           # Oldest supported versions
           - enable_cuda: true
-            cuda: 10.2.89
-            gcc: 8.5.0
-            nvcc: 10.2
-            python: 3.8
-            pytorch: 1.8.0
+            cuda: "10.2.89"
+            gcc: "8.5.0"
+            nvcc: "10.2"
+            python: "3.7"
+            pytorch: "1.11.0"
           # Latest supported versions
           - enable_cuda: true
-            cuda: 11.2.2
-            gcc: 10.3.0
-            nvcc: 11.2
-            python: 3.9
-            pytorch: 1.10.0
+            cuda: "11.2.2"
+            gcc: "10.3.0"
+            nvcc: "11.2"
+            python: "3.10"
+            pytorch: "1.11.0"
           # Without CUDA
           - enable_cuda: false
-            gcc: 10.3.0
-            python: 3.9
-            pytorch: 1.10.0
+            gcc: "10.3.0"
+            python: "3.10"
+            pytorch: "1.11.0"
 
     steps:
     - name: Check out
@@ -50,33 +58,37 @@ jobs:
         miniforge-variant: Miniforge3
 
     - name: Prepare dependencies (with CUDA)
-      shell: bash -l {0}
       if: ${{ matrix.enable_cuda }}
       run: |
         sed -i -e "/cudatoolkit/c\  - cudatoolkit ${{ matrix.cuda }}" \
                -e "/gxx_linux-64/c\  - gxx_linux-64 ${{ matrix.gcc }}" \
                -e "/nvcc_linux-64/c\  - nvcc_linux-64 ${{ matrix.nvcc }}" \
-               -e "/python/c\  - python ${{ matrix.python }}" \
+               -e "/python/c\  - python ${{ matrix.python }}.*" \
                -e "/pytorch-gpu/c\  - pytorch-gpu ${{ matrix.pytorch }}" \
                environment.yml
 
     - name: Prepare dependencies (without CUDA)
-      shell: bash -l {0}
       if: ${{ !matrix.enable_cuda }}
       run: |
         sed -i -e "/cudatoolkit/c\  # - cudatoolkit" \
                -e "/gxx_linux-64/c\  - gxx_linux-64 ${{ matrix.gcc }}" \
                -e "/nvcc_linux-64/c\  # - nvcc_linux-64" \
-               -e "/python/c\  - python ${{ matrix.python }}" \
+               -e "/python/c\  - python ${{ matrix.python }}.*" \
                -e "/pytorch-gpu/c\  - pytorch-cpu ${{ matrix.pytorch }}" \
                environment.yml
 
+    - name: Show dependency file
+      run: cat environment.yml
+
     - name: Install dependencies
-      shell: bash -l {0}
       run: conda env create -n nnpops -f environment.yml
 
+    - name: List conda environment
+      run: |
+        conda activate nnpops
+        conda list
+
     - name: Configure, compile, and install
-      shell: bash -l {0}
       run: |
         conda activate nnpops
         mkdir build && cd build
@@ -87,8 +99,7 @@ jobs:
         make install
 
     - name: Test
-      shell: bash -l {0}
       run: |
         conda activate nnpops
         cd build
-        ctest --verbose --exclude-regex TestCuda
+        ctest --verbose --exclude-regex TestCuda

CMakeLists.txt

@@ -27,13 +27,15 @@ set(SRC_FILES src/ani/CpuANISymmetryFunctions.cpp
 # Build the library
 set(LIBRARY ${NAME}PyTorch)
 add_library(${LIBRARY} SHARED ${SRC_FILES})
+set_property(TARGET ${LIBRARY} PROPERTY CXX_STANDARD 14)
 target_include_directories(${LIBRARY} PRIVATE src/ani src/schnet)
 target_link_libraries(${LIBRARY} ${TORCH_LIBRARIES} ${PYTHON_LIBRARIES})
 if(ENABLE_CUDA)
+    set_property(TARGET ${LIBRARY} PROPERTY CUDA_STANDARD 14)
     target_compile_definitions(${LIBRARY} PRIVATE ENABLE_CUDA)
 endif(ENABLE_CUDA)
 
-# Test of the library
+# Tests of the library
 set(TEST_PATHS src/ani/TestCpuANISymmetryFunctions.cpp
                src/schnet/TestCpuCFConv.cpp)
 if(ENABLE_CUDA)
@@ -43,6 +45,10 @@ endif(ENABLE_CUDA)
 foreach(TEST_PATH ${TEST_PATHS})
     cmake_path(GET TEST_PATH STEM TEST_NAME)
     add_executable(${TEST_NAME} ${TEST_PATH})
+    set_property(TARGET ${TEST_NAME} PROPERTY CXX_STANDARD 14)
+    if(ENABLE_CUDA)
+        set_property(TARGET ${TEST_NAME} PROPERTY CUDA_STANDARD 14)
+    endif(ENABLE_CUDA)
     target_link_libraries(${TEST_NAME} ${LIBRARY})
     add_test(${TEST_NAME} ${TEST_NAME})
 endforeach()

environment.yml

@@ -9,6 +9,6 @@ dependencies:
   - nvcc_linux-64 11.2
   - torchani 2.2.2
   - pytest
-  - python 3.9
-  - pytorch-gpu 1.10.0
+  - python 3.10.*
+  - pytorch-gpu 1.11.0
   - sysroot_linux-64 2.17