Merge pull request #512 from Lnaden/statsfix

Fix a small bug in the timeseries test, test against min and max versions
choderalab · Aug 11, 2023 · 7b4f89f · 7b4f89f
2 parents 9ddeab4 + 6c8fe60
commit 7b4f89f
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Showing 2 changed files with 7 additions and 2 deletions.
diff --git a/.github/workflows/CI.yaml b/.github/workflows/CI.yaml
@@ -23,7 +23,7 @@ jobs:
       fail-fast: false
       matrix:
         os: [macOS-latest, ubuntu-latest, windows-latest]
-        python-version: [3.8, 3.9]
+        python-version: [3.8, 3.11]  # Check against oldest and newest versions
         jax: ["", "_jax"]
         exclude:  # Skip win + jax
           - jax: "_jax"

diff --git a/pymbar/tests/test_timeseries.py b/pymbar/tests/test_timeseries.py
@@ -130,7 +130,12 @@ def test_compare_detectEquil(show_hist=False):
         bs_de = timeseries.detect_equilibration_binary_search(D_t, bs_nodes=10)
         std_de = timeseries.detect_equilibration(D_t, fast=False, nskip=1)
         t_res.append(bs_de[0] - std_de[0])
-    t_res_mode = float(stats.mode(t_res)[0][0])
+    try:
+        # scipy<1.9
+        t_res_mode = float(stats.mode(t_res)[0][0])
+    except IndexError:
+        # scipy>=1.9
+        t_res_mode = float(stats.mode(t_res, keepdims=True)[0][0])
     assert_almost_equal(t_res_mode, 0.0, decimal=1)
     if show_hist:
         import matplotlib.pyplot as plt