Add tests vs sympy

.github/workflows/build-wheels.yml

@@ -28,26 +28,29 @@ jobs:
             rust-target: x86_64-pc-windows-msvc
             platform-name: win_amd64
     steps:
-      - uses: actions/checkout@v2
+      - uses: actions/checkout@v3
+
       - name: setup rust
-        uses: actions-rs/toolchain@v1
+        uses: dtolnay/rust-toolchain@master
         with:
-          profile: minimal
           toolchain: stable
-          default: true
           target: ${{ matrix.rust-target }}
-      - name: Set up Python
-        uses: actions/setup-python@v2
+
+      - name: setup Python
+        uses: actions/setup-python@v4
         with:
-          python-version: 3.8
+          python-version: "3.11"
+
       - name: build wheel
         run: |
           pip install wheel
           python setup.py bdist_wheel --plat-name ${{ matrix.platform-name }} --rust-target ${{ matrix.rust-target }}
-      - uses: actions/upload-artifact@v2
+
+      - uses: actions/upload-artifact@v3
         with:
           name: wheels
           path: dist/*.whl
+
       - name: upload wheel to GitHub release
         if: startsWith(github.ref, 'refs/tags/')
         uses: softprops/action-gh-release@v1
@@ -61,19 +64,25 @@ jobs:
     # TODO: add other arch for linux?
     name: x86_64 manylinux2010
     steps:
-      - uses: actions/checkout@v2
-      - name: build manylinux2010 with rust docker image
-        run: docker build -t manylinux2010-with-rust python/build-wheels
+      - uses: actions/checkout@v3
+
+      - name: build manylinux2014 with rust docker image
+        run: docker build -t manylinux2014-with-rust python/rustc-manylinux2014_x86_64
+
       - name: build wheel in docker
-        run: docker run --rm -v $(pwd):/code manylinux2010-with-rust bash -c "cd /code && /opt/python/cp38-cp38/bin/python setup.py bdist_wheel --rust-target x86_64-unknown-linux-gnu"
+        run: docker run --rm -v $(pwd):/code manylinux2014-with-rust bash -c "cd /code && /opt/python/cp38-cp38/bin/python setup.py bdist_wheel --rust-target x86_64-unknown-linux-gnu"
+
       - name: run auditwheel in docker
-        run: docker run --rm -v $(pwd):/code manylinux2010-with-rust bash -c "auditwheel repair /code/dist/*.whl -w /code/dist"
+        run: docker run --rm -v $(pwd):/code manylinux2014-with-rust bash -c "auditwheel repair /code/dist/*.whl -w /code/dist"
+
       - name: remove wheel with wrong tag
         run: sudo rm dist/*linux_x86_64.whl
-      - uses: actions/upload-artifact@v2
+
+      - uses: actions/upload-artifact@v3
         with:
           name: wheels
           path: dist/*.whl
+
       - name: upload wheel to GitHub release
         if: startsWith(github.ref, 'refs/tags/')
         uses: softprops/action-gh-release@v1
@@ -86,19 +95,23 @@ jobs:
     runs-on: ubuntu-20.04
     name: sdist
     steps:
-      - uses: actions/checkout@v2
-      - name: Set up Python
-        uses: actions/setup-python@v2
+      - uses: actions/checkout@v3
+
+      - name: setup Python
+        uses: actions/setup-python@v4
         with:
-          python-version: 3.8
+          python-version: "3.11"
+
       - name: build sdist
         run: |
           pip install wheel
           python setup.py sdist
-      - uses: actions/upload-artifact@v2
+
+      - uses: actions/upload-artifact@v3
         with:
           name: wheels
           path: dist/*.tar.gz
+
       - name: upload sdist to GitHub release
         if: startsWith(github.ref, 'refs/tags/')
         uses: softprops/action-gh-release@v1

.github/workflows/tests.yml

@@ -15,27 +15,34 @@ jobs:
         include:
           - os: ubuntu-22.04
             rust-version: stable
-            rust-target: x86_64-unknown-linux-gnu
-            build-type: debug
-          - os: ubuntu-22.04
-            rust-version: stable
-            rust-target: x86_64-unknown-linux-gnu
             build-type: release
+            cargo-build-flags: --release
           - os: ubuntu-22.04
-            rust-version: 1.61
-            rust-target: x86_64-unknown-linux-gnu
+            rust-version: 1.64
             build-type: debug
+
     steps:
-      - uses: actions/checkout@v2
+      - uses: actions/checkout@v3
+
       - name: setup rust
-        uses: actions-rs/toolchain@v1
+        uses: dtolnay/rust-toolchain@master
         with:
-          profile: minimal
           toolchain: ${{ matrix.rust-version }}
-          default: true
-          target: ${{ matrix.rust-target }}
+
+      - name: setup Python
+        uses: actions/setup-python@v4
+        with:
+          python-version: "3.11"
+
       - name: run tests
-        run: cargo test --target ${{ matrix.rust-target }} ${{ matrix.cargo-build-flags }}
+        run: cargo test ${{ matrix.cargo-build-flags }}
+
+      - name: check the code against sympy
+        run: |
+          pip install .
+          pip install sympy
+          python test_vs_sympy.py
+
       - name: check that benchmarks compile and run once
         if: matrix.build-type == 'release'
         run: |

Cargo.toml

@@ -1,7 +1,9 @@
 [package]
 name = "wigners"
 version = "0.3.0"
-edition = "2018"
+edition = "2021"
+rust-version = "1.64"
+
 authors = ["Guillaume Fraux <guillaume.fraux@epfl.ch>"]
 repository = "https://github.com/luthaf/wigners"
 license = "MIT/Apache-2.0"

python/rustc-manylinux2014_x86_64/Dockerfile

@@ -0,0 +1,11 @@
+# Use manylinux docker image as a base
+FROM quay.io/pypa/manylinux2014_x86_64
+
+RUN yum install git -y
+RUN git config --global --add safe.directory /code
+
+# Download rustup-init asn install
+RUN curl https://sh.rustup.rs -sSf | sh -s -- -y --profile minimal --default-toolchain 1.64
+
+ENV PATH="/root/.cargo/bin:${PATH}"
+ENV RUST_BUILD_TARGET="x86_64-unknown-linux-gnu"

test_vs_sympy.py

@@ -0,0 +1,75 @@
+import random
+import sys
+
+import numpy as np
+from sympy.physics.wigner import wigner_3j as sympy_wigner_3j
+
+import wigners
+
+N_ERRORS = 0
+
+
+def error(j1, j2, j3, m1, m2, m3, expected, actual):
+    global N_ERRORS
+    N_ERRORS += 1
+    print(
+        f"error for j1={j1} j2={j2} j3={j3} m1={m1} m2={m2} m3={m3}:",
+        f"expected {expected}, got {actual}",
+    )
+
+
+def get_m(j1, j2, j3):
+    m1 = random.randint(-j1, j1)
+    m2 = random.randint(-j2, j2)
+    m3 = min(max(-(m1 + m2), -j3), j3)
+
+    return m1, m2, m3
+
+
+if __name__ == "__main__":
+    max_angular = 30
+    print(f"running all J combinations below J={max_angular}")
+    for j1 in range(max_angular):
+        for j2 in range(max_angular):
+            for j3 in range(max_angular):
+                m1, m2, m3 = get_m(j1, j2, j3)
+
+                expected = float(sympy_wigner_3j(j1, j2, j3, m1, m2, m3))
+                actual = wigners.wigner_3j(j1, j2, j3, m1, m2, m3)
+                if not np.isclose(expected, actual, rtol=1e-6, atol=1e-16):
+                    error(j1, j2, j2, m1, m2, m3, expected, actual)
+
+    n_combinations = 500
+    print(
+        f"running {n_combinations} random J combinations for {max_angular} <= J <= 100"
+    )
+    for _ in range(n_combinations):
+        j1 = random.randint(max_angular, 100)
+        j2 = random.randint(max_angular, 100)
+        j3 = random.randint(max_angular, 100)
+        m1, m2, m3 = get_m(j1, j2, j3)
+
+        expected = float(sympy_wigner_3j(j1, j2, j3, m1, m2, m3))
+        actual = wigners.wigner_3j(j1, j2, j3, m1, m2, m3)
+        if not np.isclose(expected, actual, rtol=1e-6, atol=1e-16):
+            error(j1, j2, j2, m1, m2, m3, expected, actual)
+
+    print(
+        f"running {n_combinations} random J combinations for {max_angular} <= J <= 500"
+    )
+    for _ in range(n_combinations):
+        j1 = random.randint(max_angular, 500)
+        j2 = random.randint(max_angular, 500)
+        j3 = random.randint(max_angular, 500)
+        m1, m2, m3 = get_m(j1, j2, j3)
+
+        expected = float(sympy_wigner_3j(j1, j2, j3, m1, m2, m3))
+        actual = wigners.wigner_3j(j1, j2, j3, m1, m2, m3)
+        if not np.isclose(expected, actual, rtol=1e-6, atol=1e-16):
+            error(j1, j2, j2, m1, m2, m3, expected, actual)
+
+    if N_ERRORS != 0:
+        print(f"got {N_ERRORS} errors!")
+        sys.exit(1)
+    else:
+        print("all good!")