add rx to ci

RMeli · Mar 7, 2024 · 9d46921 · 9d46921
1 parent 2d490c5
commit 9d46921
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Showing 3 changed files with 54 additions and 1 deletion.
diff --git 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
@@ -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
@@ -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