modify pytest

KULL-Centre · Nov 9, 2024 · c706cb2 · c706cb2
1 parent ae0c843
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diff --git a/README.md b/README.md
@@ -21,11 +21,7 @@ Please cite the following references when using the software:
 conda create -n calvados python=3.10
 conda activate calvados
 ```
-2. Install scipy, numba and openmm with conda
-```
-conda install -c conda-forge scipy=1.13 numba=0.60 openmm=8.2.0
-```
-(2.b Install cudatoolkit when running on GPUs)
+(2. Only needed when planning to use GPUs: Install openmm via conda-force with cudatoolkit. This step can be skipped if running on CPU only.)
 ```
 conda install -c conda-forge cudatoolkit=11.2
 ```

diff --git a/tests/test_potentials.py b/tests/test_potentials.py
@@ -22,10 +22,10 @@
     ("resname1", "resname2"),
     [
         ("Y", "W"),
+        ("R", "W"),
         ("E", "D"),
         ("E", "W"),
         ("E", "R"),
-        ("R", "W"),
     ],
 )