diff --git a/.github/workflows/pytest.yml b/.github/workflows/pytest.yml index 10caace..6dc9e06 100644 --- a/.github/workflows/pytest.yml +++ b/.github/workflows/pytest.yml @@ -26,7 +26,7 @@ jobs: os: [macOS-latest, ubuntu-latest, windows-latest] python-version: ["3.9", "3.10", "3.11", "3.12"] chemlib: [obabel, rdkit] - graphlib: [nx, gt, all] + graphlib: [nx, gt, rx, all] exclude: # graph-tools does not work on Windows - {os: "windows-latest", graphlib: "gt"} diff --git a/devtools/conda-envs/spyrmsd-test-obabel-rx.yaml b/devtools/conda-envs/spyrmsd-test-obabel-rx.yaml new file mode 100644 index 0000000..af3cf83 --- /dev/null +++ b/devtools/conda-envs/spyrmsd-test-obabel-rx.yaml @@ -0,0 +1,26 @@ +name: spyrmsd +channels: + - conda-forge +dependencies: + # Base + - python + - setuptools + + # Maths + - numpy + - scipy + - rustworkx + + # Chemistry + - openbabel + + # Testing + - pytest + - pytest-cov + - pytest-benchmark + + # Dev + - mypy + - flake8 + - black + - codecov diff --git a/devtools/conda-envs/spyrmsd-test-rdkit-rx.yaml b/devtools/conda-envs/spyrmsd-test-rdkit-rx.yaml new file mode 100644 index 0000000..e752f97 --- /dev/null +++ b/devtools/conda-envs/spyrmsd-test-rdkit-rx.yaml @@ -0,0 +1,27 @@ +name: spyrmsd +channels: + - conda-forge + - rdkit +dependencies: + # Base + - python + - setuptools + + # Maths + - numpy + - scipy + - rustworkx + + # Chemistry + - rdkit + + # Testing + - pytest + - pytest-cov + - pytest-benchmark + + # Dev + - mypy + - flake8 + - black + - codecov