Fix CI (#162)

* try to fix codestyle

* try to fix weird pyscf failure

* print clang-format version

* clang-format 14 formatting

* temporarily polembed only and verbose

* try again

* older numpy (pyscf failure)

* update catch2

* fix conda env test and add comment

* use newest possible single-header catch2, temp disable other tests

* back to normal?

.github/workflows/ci.yaml

@@ -63,9 +63,11 @@ jobs:
           python -m pip install --user -r requirements.txt -v
       #
       - name: Run python tests with std allocator
-        run: python setup.py test -a '--cov=adcc'
+        run: |
+          python setup.py test -a '--cov=adcc'
       - name: Run reduced python tests with libxm
-        run: python setup.py test -a '--allocator=libxm -k "TestFunctionality and h2o_sto3g"'
+        run: |
+          python setup.py test -a '--allocator=libxm -k "TestFunctionality and h2o_sto3g"'
       - name: Run C++ tests
         run: python setup.py cpptest -v
       #
@@ -168,10 +170,11 @@ jobs:
       - name: Install dependencies
         run: |
           pip install flake8
-          sudo apt-get install clang-format-9
+          sudo apt-get install clang-format
       - run: flake8
       - name: Checking C++ files with clang-format
         working-directory: libadcc
         run: |
+          clang-format --version
           find . -type f \( -name '*.cc' -o -name '*.hh' \) -print0 | xargs -r0 clang-format -i
           git diff --exit-code

conda/environment_dev_linux.yml

@@ -9,7 +9,7 @@ dependencies:
   - libtensorlight =3.0.1=hc894906_1
   - pybind11 >=2.6
   # Run
-  - numpy >=1.14
+  - numpy >=1.14,<1.24 # problems with PE in pyscf for 1.24
   - scipy >=1.2
   - tqdm >=4.30
   - h5py >=2.9

libadcc/Tensor.hh

@@ -51,10 +51,10 @@ class Tensor {
    */
   Tensor(std::shared_ptr<const AdcMemory> adcmem_ptr, std::vector<AxisInfo> axes);
 
-  Tensor(Tensor&&) = default;
-  Tensor& operator=(Tensor&&) = default;
-  virtual ~Tensor()           = default;
-  Tensor(const Tensor&)       = default;
+  Tensor(Tensor&&)                 = default;
+  Tensor& operator=(Tensor&&)      = default;
+  virtual ~Tensor()                = default;
+  Tensor(const Tensor&)            = default;
   Tensor& operator=(const Tensor&) = default;
 
   //@{

libadcc/ThreadPool.hh

@@ -57,7 +57,7 @@ class ThreadPool {
   size_t n_total() const { return m_n_total; }
 
   // Avoid copying or copy-assinging
-  ThreadPool(const ThreadPool&) = delete;
+  ThreadPool(const ThreadPool&)            = delete;
   ThreadPool& operator=(const ThreadPool&) = delete;
 
   ~ThreadPool();

libadcc/Timer.hh

@@ -68,7 +68,7 @@ class RecordTime {
     timer.start(task);
   }
   ~RecordTime() { timer.stop(task); }
-  RecordTime(const RecordTime&) = delete;
+  RecordTime(const RecordTime&)            = delete;
   RecordTime& operator=(const RecordTime&) = delete;
 
   Timer& timer;      //!< Timer object, which is managed

libadcc/tests/HFSolutionMock.hh

@@ -37,11 +37,11 @@ struct HFSolutionMock : public HartreeFockSolution_i {
   size_t exposed_n_bas                   = 7;
   std::vector<size_t> exposed_occupation = {1, 1, 1, 1, 1, 0, 0, 1, 1, 1, 1, 1, 0, 0};
   std::vector<double> exposed_orben      = {
-        -2.0233397420161026e+01, -1.2657145550718050e+00, -6.2926710042596645e-01,
-        -4.4166801612481776e-01, -3.8764506899048456e-01, 6.0283939648336604e-01,
-        7.6591832861501685e-01,  -2.0233397420161026e+01, -1.2657145550718050e+00,
-        -6.2926710042596645e-01, -4.4166801612481776e-01, -3.8764506899048456e-01,
-        6.0283939648336604e-01,  7.6591832861501685e-01};
+             -2.0233397420161026e+01, -1.2657145550718050e+00, -6.2926710042596645e-01,
+             -4.4166801612481776e-01, -3.8764506899048456e-01, 6.0283939648336604e-01,
+             7.6591832861501685e-01,  -2.0233397420161026e+01, -1.2657145550718050e+00,
+             -6.2926710042596645e-01, -4.4166801612481776e-01, -3.8764506899048456e-01,
+             6.0283939648336604e-01,  7.6591832861501685e-01};
 
   size_t n_orbs_alpha() const override { return exposed_n_orbs_alpha; }
   real_type conv_tol() const override { return 1e-10; }

libadcc/tests/TensorTest.cc

@@ -60,15 +60,15 @@ TEST_CASE("Test Tensor interface", "[tensor]") {
     double vector2[] = {1.0, 0.0, 1.0, 0.0, 1.0};
     double vector3[] = {0.0, 1.0, 0.0, 1.0, 0.0};
     double matrix[]  = {1.1, 1.2, 1.3, 1.4, 1.5,  //
-                       1.2, 2.2, 2.3, 2.4, 2.5,  //
-                       1.3, 2.3, 3.3, 3.4, 3.5,  //
-                       1.4, 2.4, 3.4, 4.4, 4.5,  //
-                       1.5, 2.5, 3.5, 4.5, 5.5};
+                        1.2, 2.2, 2.3, 2.4, 2.5,  //
+                        1.3, 2.3, 3.3, 3.4, 3.5,  //
+                        1.4, 2.4, 3.4, 4.4, 4.5,  //
+                        1.5, 2.5, 3.5, 4.5, 5.5};
     double batrix[]  = {0.0,  1.2,  1.3,  1.4,  1.5,  //
-                       -1.2, 0.0,  2.3,  2.4,  2.5,  //
-                       -1.3, -2.3, 0.0,  3.4,  3.5,  //
-                       -1.4, -2.4, -3.4, 0.0,  4.5,  //
-                       -1.5, -2.5, -3.5, -4.5, 0.0};
+                        -1.2, 0.0,  2.3,  2.4,  2.5,  //
+                        -1.3, -2.3, 0.0,  3.4,  3.5,  //
+                        -1.4, -2.4, -3.4, 0.0,  4.5,  //
+                        -1.5, -2.5, -3.5, -4.5, 0.0};
 
     // And import it
     auto v1_ptr = std::make_shared<libtensor::btensor<1>>(bis5);

setup.py

@@ -146,7 +146,7 @@ def compile_test_executable(self):
         if not os.path.isfile(output_dir + "/catch2/catch.hpp"):
             os.makedirs(output_dir + "/catch2", exist_ok=True)
             base = "https://github.com/catchorg/Catch2/releases/download/"
-            request_urllib(base + "v2.7.0/catch.hpp",
+            request_urllib(base + "v2.13.9/catch.hpp",
                            output_dir + "/catch2/catch.hpp")
 
         # Adapt stuff from libadcc extension
@@ -357,7 +357,8 @@ def libadcc_extension():
 
     if sys.platform == "darwin" and is_conda_build():
         flags["extra_compile_args"] += ["-Wno-unused-command-line-argument",
-                                        "-Wno-undefined-var-template"]
+                                        "-Wno-undefined-var-template",
+                                        "-Wno-bitwise-instead-of-logical"]
 
     platform_autoinstall = (
         sys.platform.startswith("linux") or sys.platform.startswith("darwin")
@@ -534,7 +535,7 @@ def read_readme():
     setup_requires=["pybind11 >= 2.6"],
     install_requires=[
         "opt_einsum >= 3.0",
-        "numpy >= 1.14",
+        "numpy >= 1.14, < 1.24",  # problems with PE in pyscf for 1.24
         "scipy >= 1.2",
         "h5py >= 2.9",
         "tqdm >= 4.30",