Merge branch 'development'

PangeAI · Jul 9, 2024 · 8692725 · 8692725
2 parents fd88d9d + c0142c9
commit 8692725
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Showing 5 changed files with 35 additions and 32 deletions.
diff --git a/.github/workflows/python-package.yml b/.github/workflows/python-package.yml
@@ -28,7 +28,7 @@ jobs:
       run: |
         python -m pip install --upgrade pip
         python -m pip install flake8 pytest
-        if [ -f requirements.txt ]; then pip install -r requirements.txt; fi
+        if [ -f requirements.txt ]; then pip install -e .; fi
     - name: Lint with flake8
       run: |
         # stop the build if there are Python syntax errors or undefined names

diff --git a/.gitignore b/.gitignore
@@ -177,3 +177,4 @@ test.sh
 *.jpg
 *.jpeg
 assets/perf.svg
+assets/gpu_visuals.kra
diff --git a/notebooks/figures/make_figures.ipynb b/notebooks/figures/make_figures.ipynb
diff --git a/pyproject.toml b/pyproject.toml
@@ -33,6 +33,7 @@ classifiers = [
 python = ">=3.8,<3.13"
 matchms = ">=0.24.0"
 numba = "^0.57.1"
+torch = "^2.2.0"
 pooch = "^1.8.1"
 tqdm = "^4.65.0"
 joblib = "^1.3.2"

diff --git a/tests/similarity/test_fingerprint_similarity.py b/tests/similarity/test_fingerprint_similarity.py
@@ -64,7 +64,7 @@ def test_fingerprint_similarity_parallel_empty_fingerprint(test_method):
     "test_method, expected_score, array_type, set_empty",
     [
         ("cosine", 0.84515425, "numpy", np.nan),
-        ("jaccard", 0.71428571, "sparse", np.nan),
+        ("jaccard", 0.71428571, "numpy", np.nan),
         ("dice", 0.83333333, "numpy", 0),
     ],
 )
-Original file line number
+Diff line change
@@ Expand Up / @@ -177,3 +177,4 @@ test.sh @@
     *.jpg
     *.jpeg
     assets/perf.svg
+    assets/gpu_visuals.kra