Run CI on windows

.github/workflows/python-tests.yml

@@ -19,13 +19,12 @@ jobs:
       matrix:
         include:
           - os: ubuntu-20.04
-            rust-target: x86_64-unknown-linux-gnu
             python-version: "3.7"
           - os: ubuntu-20.04
-            rust-target: x86_64-unknown-linux-gnu
             python-version: "3.11"
           - os: macos-11
-            rust-target: x86_64-apple-darwin
+            python-version: "3.11"
+          - os: windows-2019
             python-version: "3.11"
     steps:
       - uses: actions/checkout@v3
@@ -39,13 +38,12 @@ jobs:
         uses: dtolnay/rust-toolchain@master
         with:
           toolchain: stable
-          target: ${{ matrix.rust-target }}
 
       - name: install python dependencies
         run: |
           python -m pip install --upgrade pip
           python -m pip install tox
-          echo "tox_version=$(tox --version | awk '{split($0, s," "); print s[1]}')" >> $GITHUB_ENV
+          echo "tox_version=$(python -c 'import tox; print(tox.__version__)')" >> $GITHUB_ENV
 
       - name: Setup sccache
         uses: mozilla-actions/[email protected]
@@ -95,7 +93,7 @@ jobs:
         run: |
           python -m pip install --upgrade pip
           python -m pip install tox
-          echo "tox_version=$(tox --version | awk '{split($0, s," "); print s[1]}')" >> $GITHUB_ENV
+          echo "tox_version=$(python -c 'import tox; print(tox.__version__)')" >> $GITHUB_ENV
 
       - name: cache tox environments
         uses: actions/cache@v3

.github/workflows/rust-tests.yml

@@ -15,6 +15,9 @@ jobs:
     runs-on: ${{ matrix.os }}
     name: ${{ matrix.os }} / rust ${{ matrix.rust-version }} ${{ matrix.extra-name }}
     container: ${{ matrix.container }}
+    defaults:
+      run:
+        working-directory: ${{ matrix.working-directory }}
     strategy:
       matrix:
         include:
@@ -24,24 +27,38 @@ jobs:
             build-type: debug
             test-static-lib: true
             extra-name: / static C library
+            working-directory: /home/runner/work/rascaline/rascaline/
+
           - os: ubuntu-20.04
             rust-version: stable
             rust-target: x86_64-unknown-linux-gnu
             build-type: release
             cargo-build-flags: --release
             do-valgrind: true
             extra-name: / release valgrind
+            working-directory: /home/runner/work/rascaline/rascaline/
+
           # check the build on a stock Ubuntu 20.04, including cmake 3.16
           - os: ubuntu-20.04
             rust-version: "1.64"
             container: ubuntu:20.04
             rust-target: x86_64-unknown-linux-gnu
             build-type: debug
             extra-name: / cmake 3.16
+            working-directory: /__w/rascaline/rascaline
+
           - os: macos-11
             rust-version: stable
             rust-target: x86_64-apple-darwin
             build-type: debug
+            working-directory: /Users/runner/work/rascaline/rascaline/
+
+          - os: windows-2019
+            rust-version: stable
+            rust-target: x86_64-pc-windows-msvc
+            build-type: debug
+            working-directory: C:\\rascaline
+
     steps:
       - name: install dependencies in container
         if: matrix.container == 'ubuntu:20.04'
@@ -50,13 +67,19 @@ jobs:
           apt install -y software-properties-common
           apt install -y cmake make gcc g++ git curl python3-pip python3-venv
           ln -s /usr/bin/python3 /usr/bin/python
+        working-directory: /
 
       - name: free disk space
         if: matrix.os == 'ubuntu-20.04'
         run: sudo rm -rf /usr/share/dotnet /usr/local/lib/android || true
 
       - uses: actions/checkout@v3
 
+      - name: "copy the code to C: drive"
+        if: matrix.os == 'windows-2019'
+        run: cp -r ${{ github.workspace }} ${{ matrix.working-directory }}
+        working-directory: /
+
       - name: setup Python
         uses: actions/setup-python@v4
         if: "!matrix.container"

.github/workflows/torch-tests.yml

@@ -33,6 +33,11 @@ jobs:
             python-version: "3.11"
             cargo-test-flags: --release
 
+          - os: windows-2019
+            torch-version: 2.0.*
+            python-version: "3.11"
+            cargo-test-flags: --release
+
     steps:
       - uses: actions/checkout@v3
 

rascaline-c-api/CMakeLists.txt

@@ -191,9 +191,12 @@ if (CARGO_VERSION_CHANGED)
         endforeach()
         # Special case `msvcrt` to link with the debug version in Debug mode.
         list(TRANSFORM stripped_lib_list REPLACE "^msvcrt$" "\$<\$<CONFIG:Debug>:msvcrtd>")
+        list(REMOVE_DUPLICATES stripped_lib_list)
 
         set(CARGO_DEFAULT_LIBRARIES "${stripped_lib_list}" CACHE INTERNAL "list of implicitly linked libraries")
-        message(STATUS "Cargo default link libraries are: ${CARGO_DEFAULT_LIBRARIES}")
+        if (${RASCALINE_MAIN_PROJECT})
+            message(STATUS "Cargo default link libraries are: ${CARGO_DEFAULT_LIBRARIES}")
+        endif()
     else()
         message(FATAL_ERROR "could not find default static libs: `native-static-libs` not found in: `${cargo_build_error_message}`")
     endif()

rascaline-c-api/tests/CMakeLists.txt

@@ -83,6 +83,11 @@ endif()
 file(GLOB ALL_TESTS *.cpp)
 list(REMOVE_ITEM ALL_TESTS "${CMAKE_CURRENT_SOURCE_DIR}/helpers.cpp")
 
+# on windows, shared libraries are found in the PATH. This plays a similar role
+# to `CMAKE_BUILD_RPATH` above
+string(REPLACE ";" "\\;" PATH_STRING "$ENV{PATH}")
+set(WINDOWS_TEST_PATH "${PATH_STRING}\;${METATENSOR_DIRECTORY}\;${RASCALINE_DIRECTORY}")
+
 enable_testing()
 foreach(_file_ ${ALL_TESTS})
     get_filename_component(_name_ ${_file_} NAME_WE)
@@ -93,26 +98,30 @@ foreach(_file_ ${ALL_TESTS})
         COMMAND ${TEST_COMMAND} $<TARGET_FILE:${_name_}>
         WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}
     )
+
+    if(WIN32)
+        set_tests_properties(${_name_} PROPERTIES ENVIRONMENT "PATH=${WINDOWS_TEST_PATH}")
+    endif()
 endforeach()
 
 # make sure example compile and run
+set(XYZ_EXAMPLE_FILE ${CMAKE_CURRENT_SOURCE_DIR}/../../rascaline/examples/data/water.xyz)
+
 file(GLOB EXAMPLES ../examples/*.c)
 foreach(_file_ ${EXAMPLES})
     get_filename_component(_name_ ${_file_} NAME_WE)
-    set(_name_ example-${_name_})
+    set(_name_ example-c-${_name_})
     add_executable(${_name_} ${_file_})
     target_link_libraries(${_name_} rascaline::shared)
-endforeach()
 
-set(XYZ_EXAMPLE_FILE ${CMAKE_CURRENT_SOURCE_DIR}/../../rascaline/examples/data/water.xyz)
-add_test(
-    NAME example-c-compute-soap
-    COMMAND ${TEST_COMMAND} $<TARGET_FILE:example-compute-soap> ${XYZ_EXAMPLE_FILE}
-)
-
-add_test(
-    NAME example-c-profiling
-    COMMAND ${TEST_COMMAND} $<TARGET_FILE:example-profiling> ${XYZ_EXAMPLE_FILE}
-)
+    add_test(
+        NAME ${_name_}
+        COMMAND ${TEST_COMMAND} $<TARGET_FILE:${_name_}> ${XYZ_EXAMPLE_FILE}
+    )
+
+    if(WIN32)
+        set_tests_properties(${_name_} PROPERTIES ENVIRONMENT "PATH=${WINDOWS_TEST_PATH}")
+    endif()
+endforeach()
 
 add_subdirectory(cxx)

rascaline-c-api/tests/cxx/CMakeLists.txt

@@ -10,6 +10,10 @@ foreach(_file_ ${ALL_TESTS})
         COMMAND ${TEST_COMMAND} $<TARGET_FILE:${_name_}>
         WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}
     )
+
+    if(WIN32)
+        set_tests_properties(${_name_} PROPERTIES ENVIRONMENT "PATH=${WINDOWS_TEST_PATH}")
+    endif()
 endforeach()
 
 file(GLOB EXAMPLES ../../examples/*.cpp)
@@ -18,14 +22,13 @@ foreach(_file_ ${EXAMPLES})
     set(_name_ example-cxx-${_name_})
     add_executable(${_name_} ${_file_})
     target_link_libraries(${_name_} rascaline::shared)
-endforeach()
 
-add_test(
-    NAME example-cxx-compute-soap
-    COMMAND ${TEST_COMMAND} $<TARGET_FILE:example-cxx-compute-soap> ${XYZ_EXAMPLE_FILE}
-)
+    add_test(
+        NAME ${_name_}
+        COMMAND ${TEST_COMMAND} $<TARGET_FILE:${_name_}> ${XYZ_EXAMPLE_FILE}
+    )
 
-add_test(
-    NAME example-cxx-profiling
-    COMMAND ${TEST_COMMAND} $<TARGET_FILE:example-cxx-profiling> ${XYZ_EXAMPLE_FILE}
-)
+    if(WIN32)
+        set_tests_properties(${_name_} PROPERTIES ENVIRONMENT "PATH=${WINDOWS_TEST_PATH}")
+    endif()
+endforeach()

rascaline-torch/include/rascaline/torch/system.hpp

@@ -2,7 +2,7 @@
 #define RASCALINE_TORCH_SYSTEM_HPP
 
 #include <vector>
-#include <unordered_map>
+#include <map>
 
 #include <torch/script.h>
 
@@ -138,7 +138,7 @@ class RASCALINE_TORCH_EXPORT SystemHolder final: public rascaline::System, publi
     };
 
     // all precomputed pairs we know about
-    std::unordered_map<double, PrecomputedPairs> precomputed_pairs_;
+    std::map<double, PrecomputedPairs> precomputed_pairs_;
     // last custom requested by `compute_neighbors`
     double last_cutoff_ = -1.0;
 };

rascaline-torch/tests/system.cpp

@@ -26,7 +26,7 @@ TEST_CASE("Systems") {
             Catch::Matchers::StartsWith(
                 "trying to get neighbor list with a cutoff (3.3) for which no "
                 "pre-computed neighbor lists has been registered (we have lists "
-                "for cutoff=[4.5, 3.2])"
+                "for cutoff=[3.2, 4.5])"
             )
         );
 

rascaline/src/calculators/radial_basis/gto.rs

@@ -94,12 +94,13 @@ mod tests {
         let overlap = basis.overlap();
 
         for i in 0..basis.max_radial {
-            assert_ulps_eq!(overlap[(i, i)], 1.0);
-        }
-
-        for i in 0..basis.max_radial {
-            for j in i..basis.max_radial {
-                assert!(overlap[(j, i)] > 0.0);
+            for j in 0..basis.max_radial {
+                if i == j {
+                    assert_ulps_eq!(overlap[(i, j)], 1.0, max_ulps=10);
+                } else {
+                    assert!(overlap[(i, j)] > 0.0);
+                    assert!(overlap[(i, j)] < 1.0);
+                }
             }
         }
     }