tests(regression): update regression testing config files

harryswift01 · harryswift01 · commit 01c1f88f4c26 · 2026-03-31T16:35:37.000+01:00
diff --git a/tests/regression/configs/benzaldehyde/axes_off.yaml b/tests/regression/configs/benzaldehyde/axes_off.yaml
@@ -5,7 +5,7 @@ run1:
   top_traj_file:
     - ".testdata/benzaldehyde/molecules.top"
     - ".testdata/benzaldehyde/trajectory.crd"
-  selection_string: "all"
+  selection_string: "resid 1:10"
   start: 0
   end: 1
   step: 1
diff --git a/tests/regression/configs/benzaldehyde/combined_forcetorque_false.yaml b/tests/regression/configs/benzaldehyde/combined_forcetorque_false.yaml
@@ -5,7 +5,7 @@ run1:
   top_traj_file:
     - ".testdata/benzaldehyde/molecules.top"
     - ".testdata/benzaldehyde/trajectory.crd"
-  selection_string: "all"
+  selection_string: "resid 1:10"
   start: 0
   end: 1
   step: 1
diff --git a/tests/regression/configs/benzaldehyde/frame_window.yaml b/tests/regression/configs/benzaldehyde/frame_window.yaml
@@ -5,7 +5,7 @@ run1:
   top_traj_file:
     - ".testdata/benzaldehyde/molecules.top"
     - ".testdata/benzaldehyde/trajectory.crd"
-  selection_string: "all"
+  selection_string: "resid 1:10"
   start: 0
   end: 5
   step: 2
diff --git a/tests/regression/configs/benzaldehyde/grouping_each.yaml b/tests/regression/configs/benzaldehyde/grouping_each.yaml
@@ -5,7 +5,7 @@ run1:
   top_traj_file:
     - ".testdata/benzaldehyde/molecules.top"
     - ".testdata/benzaldehyde/trajectory.crd"
-  selection_string: "all"
+  selection_string: "resid 1:10"
   start: 0
   end: 1
   step: 1
diff --git a/tests/regression/configs/benzaldehyde/selection_subset.yaml b/tests/regression/configs/benzaldehyde/selection_subset.yaml
@@ -5,7 +5,7 @@ run1:
   top_traj_file:
     - ".testdata/benzaldehyde/molecules.top"
     - ".testdata/benzaldehyde/trajectory.crd"
-  selection_string: "resname BENZ and resid 1:10"
+  selection_string: "resid 1:10"
   start: 0
   end: 1
   step: 1
diff --git a/tests/regression/configs/benzene/axes_off.yaml b/tests/regression/configs/benzene/axes_off.yaml
@@ -5,7 +5,7 @@ run1:
   top_traj_file:
     - ".testdata/benzene/molecules.top"
     - ".testdata/benzene/trajectory.crd"
-  selection_string: "all"
+  selection_string: "resid 1:10"
   start: 0
   end: 1
   step: 1
diff --git a/tests/regression/configs/benzene/combined_forcetorque_off.yaml b/tests/regression/configs/benzene/combined_forcetorque_off.yaml
@@ -5,7 +5,7 @@ run1:
   top_traj_file:
     - ".testdata/benzene/molecules.top"
     - ".testdata/benzene/trajectory.crd"
-  selection_string: "all"
+  selection_string: "resid 1:10"
   start: 0
   end: 1
   step: 1
diff --git a/tests/regression/configs/benzene/frame_window.yaml b/tests/regression/configs/benzene/frame_window.yaml
@@ -5,7 +5,7 @@ run1:
   top_traj_file:
     - ".testdata/benzene/molecules.top"
     - ".testdata/benzene/trajectory.crd"
-  selection_string: "all"
+  selection_string: "resid 1:10"
   start: 0
   end: 5
   step: 2
diff --git a/tests/regression/configs/benzene/selection_subset.yaml b/tests/regression/configs/benzene/selection_subset.yaml
@@ -5,7 +5,7 @@ run1:
   top_traj_file:
     - ".testdata/benzene/molecules.top"
     - ".testdata/benzene/trajectory.crd"
-  selection_string: "resname BEN and resid 1:10"
+  selection_string: "resid 1:10"
   start: 0
   end: 1
   step: 1
diff --git a/tests/regression/configs/cyclohexane/axes_off.yaml b/tests/regression/configs/cyclohexane/axes_off.yaml
@@ -5,7 +5,7 @@ run1:
   top_traj_file:
     - ".testdata/cyclohexane/molecules.top"
     - ".testdata/cyclohexane/trajectory.crd"
-  selection_string: "all"
+  selection_string: "resid 1:10"
   start: 0
   end: 1
   step: 1
diff --git a/tests/regression/configs/cyclohexane/combined_forcetorque_off.yaml b/tests/regression/configs/cyclohexane/combined_forcetorque_off.yaml
@@ -5,7 +5,7 @@ run1:
   top_traj_file:
     - ".testdata/cyclohexane/molecules.top"
     - ".testdata/cyclohexane/trajectory.crd"
-  selection_string: "all"
+  selection_string: "resid 1:10"
   start: 0
   end: 1
   step: 1
diff --git a/tests/regression/configs/cyclohexane/frame_window.yaml b/tests/regression/configs/cyclohexane/frame_window.yaml
@@ -5,7 +5,7 @@ run1:
   top_traj_file:
     - ".testdata/cyclohexane/molecules.top"
     - ".testdata/cyclohexane/trajectory.crd"
-  selection_string: "all"
+  selection_string: "resid 1:10"
   start: 0
   end: 5
   step: 2
diff --git a/tests/regression/configs/cyclohexane/grouping_each.yaml b/tests/regression/configs/cyclohexane/grouping_each.yaml
@@ -5,7 +5,7 @@ run1:
   top_traj_file:
     - ".testdata/cyclohexane/molecules.top"
     - ".testdata/cyclohexane/trajectory.crd"
-  selection_string: "all"
+  selection_string: "resid 1:10"
   start: 0
   end: 1
   step: 1
diff --git a/tests/regression/configs/cyclohexane/selection_subset.yaml b/tests/regression/configs/cyclohexane/selection_subset.yaml
@@ -5,7 +5,7 @@ run1:
   top_traj_file:
     - ".testdata/cyclohexane/molecules.top"
     - ".testdata/cyclohexane/trajectory.crd"
-  selection_string: "resname CHX and resid 1:10"
+  selection_string: "resid 1:10"
   start: 0
   end: 1
   step: 1
diff --git a/tests/regression/configs/dna/axes_off.yaml b/tests/regression/configs/dna/axes_off.yaml
@@ -4,7 +4,7 @@ run1:
   top_traj_file:
     - ".testdata/dna/md_A4_dna.tpr"
     - ".testdata/dna/md_A4_dna_xf.trr"
-  selection_string: "all"
+  selection_string: "resid 1:10"
   start: 0
   end: 5
   step: 2
diff --git a/tests/regression/configs/dna/combined_forcetorque_off.yaml b/tests/regression/configs/dna/combined_forcetorque_off.yaml
@@ -4,7 +4,7 @@ run1:
   top_traj_file:
     - ".testdata/dna/md_A4_dna.tpr"
     - ".testdata/dna/md_A4_dna_xf.trr"
-  selection_string: "all"
+  selection_string: "resid 1:10"
   start: 0
   end: 1
   step: 1
diff --git a/tests/regression/configs/dna/frame_window.yaml b/tests/regression/configs/dna/frame_window.yaml
@@ -4,7 +4,7 @@ run1:
   top_traj_file:
     - ".testdata/dna/md_A4_dna.tpr"
     - ".testdata/dna/md_A4_dna_xf.trr"
-  selection_string: "all"
+  selection_string: "resid 1:10"
   start: 0
   end: 5
   step: 2
diff --git a/tests/regression/configs/dna/grouping_each.yaml b/tests/regression/configs/dna/grouping_each.yaml
@@ -4,7 +4,7 @@ run1:
   top_traj_file:
     - ".testdata/dna/md_A4_dna.tpr"
     - ".testdata/dna/md_A4_dna_xf.trr"
-  selection_string: "all"
+  selection_string: "resid 1:10"
   start: 0
   end: 1
   step: 1
diff --git a/tests/regression/configs/dna/selection_subset.yaml b/tests/regression/configs/dna/selection_subset.yaml
@@ -4,7 +4,7 @@ run1:
   top_traj_file:
     - ".testdata/dna/md_A4_dna.tpr"
     - ".testdata/dna/md_A4_dna_xf.trr"
-  selection_string: "resname DA"
+  selection_string: "resid 1:10"
   start: 0
   end: 1
   step: 1
diff --git a/tests/regression/configs/ethyl-acetate/axes_off.yaml b/tests/regression/configs/ethyl-acetate/axes_off.yaml
@@ -5,7 +5,7 @@ run1:
   top_traj_file:
     - ".testdata/benzaldehyde/molecules.top"
     - ".testdata/benzaldehyde/trajectory.crd"
-  selection_string: "all"
+  selection_string: "resid 1:10"
   start: 0
   end: 1
   step: 1
diff --git a/tests/regression/configs/ethyl-acetate/combined_forcetorque_off.yaml b/tests/regression/configs/ethyl-acetate/combined_forcetorque_off.yaml
@@ -5,7 +5,7 @@ run1:
   top_traj_file:
     - ".testdata/ethyl-acetate/molecules.top"
     - ".testdata/ethyl-acetate/trajectory.crd"
-  selection_string: "all"
+  selection_string: "resid 1:10"
   start: 0
   end: 1
   step: 1
diff --git a/tests/regression/configs/ethyl-acetate/frame_window.yaml b/tests/regression/configs/ethyl-acetate/frame_window.yaml
@@ -5,7 +5,7 @@ run1:
   top_traj_file:
     - ".testdata/ethyl-acetate/molecules.top"
     - ".testdata/ethyl-acetate/trajectory.crd"
-  selection_string: "all"
+  selection_string: "resid 1:10"
   start: 0
   end: 5
   step: 2
diff --git a/tests/regression/configs/ethyl-acetate/grouping_each.yaml b/tests/regression/configs/ethyl-acetate/grouping_each.yaml
@@ -5,7 +5,7 @@ run1:
   top_traj_file:
     - ".testdata/ethyl-acetate/molecules.top"
     - ".testdata/ethyl-acetate/trajectory.crd"
-  selection_string: "all"
+  selection_string: "resid 1:10"
   start: 0
   end: 1
   step: 1
diff --git a/tests/regression/configs/ethyl-acetate/selection_subset.yaml b/tests/regression/configs/ethyl-acetate/selection_subset.yaml
@@ -5,7 +5,7 @@ run1:
   top_traj_file:
     - ".testdata/ethyl-acetate/molecules.top"
     - ".testdata/ethyl-acetate/trajectory.crd"
-  selection_string: "resname EA and resid 1:10"
+  selection_string: "resid 1:10"
   start: 0
   end: 1
   step: 1
diff --git a/tests/regression/configs/methane/axes_off.yaml b/tests/regression/configs/methane/axes_off.yaml
@@ -5,7 +5,7 @@ run1:
   top_traj_file:
     - ".testdata/methane/molecules.top"
     - ".testdata/methane/trajectory.crd"
-  selection_string: "all"
+  selection_string: "resid 1:10"
   start: 0
   end: 1
   step: 1
diff --git a/tests/regression/configs/methane/combined_forcetorque_off.yaml b/tests/regression/configs/methane/combined_forcetorque_off.yaml
@@ -5,7 +5,7 @@ run1:
   top_traj_file:
     - ".testdata/methane/molecules.top"
     - ".testdata/methane/trajectory.crd"
-  selection_string: "all"
+  selection_string: "resid 1:10"
   start: 0
   end: 1
   step: 1
diff --git a/tests/regression/configs/methane/frame_window.yaml b/tests/regression/configs/methane/frame_window.yaml
@@ -5,7 +5,7 @@ run1:
   top_traj_file:
     - ".testdata/methane/molecules.top"
     - ".testdata/methane/trajectory.crd"
-  selection_string: "all"
+  selection_string: "resid 1:10"
   start: 0
   end: 5
   step: 2
diff --git a/tests/regression/configs/methane/grouping_each.yaml b/tests/regression/configs/methane/grouping_each.yaml
@@ -5,7 +5,7 @@ run1:
   top_traj_file:
     - ".testdata/methane/molecules.top"
     - ".testdata/methane/trajectory.crd"
-  selection_string: "all"
+  selection_string: "resid 1:10"
   start: 0
   end: 1
   step: 1
diff --git a/tests/regression/configs/methane/selection_subset.yaml b/tests/regression/configs/methane/selection_subset.yaml
@@ -5,7 +5,7 @@ run1:
   top_traj_file:
     - ".testdata/methane/molecules.top"
     - ".testdata/methane/trajectory.crd"
-  selection_string: "resname MET and resid 1:10"
+  selection_string: "resid 1:10"
   start: 0
   end: 1
   step: 1
diff --git a/tests/regression/configs/methanol/axes_off.yaml b/tests/regression/configs/methanol/axes_off.yaml
@@ -5,7 +5,7 @@ run1:
   top_traj_file:
     - ".testdata/methanol/molecules.top"
     - ".testdata/methanol/trajectory.crd"
-  selection_string: "all"
+  selection_string: "resid 1:10"
   start: 0
   end: 1
   step: 1
diff --git a/tests/regression/configs/methanol/combined_forcetorque_off.yaml b/tests/regression/configs/methanol/combined_forcetorque_off.yaml
@@ -5,7 +5,7 @@ run1:
   top_traj_file:
     - ".testdata/methanol/molecules.top"
     - ".testdata/methanol/trajectory.crd"
-  selection_string: "all"
+  selection_string: "resid 1:10"
   start: 0
   end: 1
   step: 1
diff --git a/tests/regression/configs/methanol/frame_window.yaml b/tests/regression/configs/methanol/frame_window.yaml
@@ -5,7 +5,7 @@ run1:
   top_traj_file:
     - ".testdata/methanol/molecules.top"
     - ".testdata/methanol/trajectory.crd"
-  selection_string: "all"
+  selection_string: "resid 1:10"
   start: 0
   end: 5
   step: 2
diff --git a/tests/regression/configs/methanol/grouping_each.yaml b/tests/regression/configs/methanol/grouping_each.yaml
@@ -5,7 +5,7 @@ run1:
   top_traj_file:
     - ".testdata/methanol/molecules.top"
     - ".testdata/methanol/trajectory.crd"
-  selection_string: "all"
+  selection_string: "resid 1:10"
   start: 0
   end: 1
   step: 1
diff --git a/tests/regression/configs/methanol/selection_subset.yaml b/tests/regression/configs/methanol/selection_subset.yaml
@@ -5,7 +5,7 @@ run1:
   top_traj_file:
     - ".testdata/methanol/molecules.top"
     - ".testdata/methanol/trajectory.crd"
-  selection_string: "resname MOH and resid 1:10"
+  selection_string: "resid 1:10"
   start: 0
   end: 1
   step: 1
diff --git a/tests/regression/configs/octonol/axes_off.yaml b/tests/regression/configs/octonol/axes_off.yaml
@@ -5,7 +5,7 @@ run1:
   top_traj_file:
     - ".testdata/octonol/molecules.top"
     - ".testdata/octonol/trajectory.crd"
-  selection_string: "all"
+  selection_string: "resid 1:10"
   start: 0
   end: 1
   step: 1
diff --git a/tests/regression/configs/octonol/combined_forcetorque_off.yaml b/tests/regression/configs/octonol/combined_forcetorque_off.yaml
@@ -5,7 +5,7 @@ run1:
   top_traj_file:
     - ".testdata/octonol/molecules.top"
     - ".testdata/octonol/trajectory.crd"
-  selection_string: "all"
+  selection_string: "resid 1:10"
   start: 0
   end: 1
   step: 1
diff --git a/tests/regression/configs/octonol/frame_window.yaml b/tests/regression/configs/octonol/frame_window.yaml
@@ -5,7 +5,7 @@ run1:
   top_traj_file:
     - ".testdata/octonol/molecules.top"
     - ".testdata/octonol/trajectory.crd"
-  selection_string: "all"
+  selection_string: "resid 1:10"
   start: 0
   end: 5
   step: 2
diff --git a/tests/regression/configs/octonol/grouping_each.yaml b/tests/regression/configs/octonol/grouping_each.yaml
@@ -5,7 +5,7 @@ run1:
   top_traj_file:
     - ".testdata/octonol/molecules.top"
     - ".testdata/octonol/trajectory.crd"
-  selection_string: "all"
+  selection_string: "resid 1:10"
   start: 0
   end: 1
   step: 1
diff --git a/tests/regression/configs/octonol/selection_subset.yaml b/tests/regression/configs/octonol/selection_subset.yaml
@@ -5,7 +5,7 @@ run1:
   top_traj_file:
     - ".testdata/octonol/molecules.top"
     - ".testdata/octonol/trajectory.crd"
-  selection_string: "resname OCT and resid 1:10"
+  selection_string: "resid 1:10"
   start: 0
   end: 1
   step: 1
diff --git a/tests/regression/configs/water/axes_off.yaml b/tests/regression/configs/water/axes_off.yaml
@@ -5,7 +5,7 @@ run1:
   top_traj_file:
     - ".testdata/water/molecules.top"
     - ".testdata/water/trajectory.crd"
-  selection_string: "all"
+  selection_string: "resid 1:10"
   start: 0
   end: 1
   step: 1
diff --git a/tests/regression/configs/water/combined_forcetorque_off.yaml b/tests/regression/configs/water/combined_forcetorque_off.yaml
@@ -5,7 +5,7 @@ run1:
   top_traj_file:
     - ".testdata/water/molecules.top"
     - ".testdata/water/trajectory.crd"
-  selection_string: "all"
+  selection_string: "resid 1:10"
   start: 0
   step: 1
   end: 1
diff --git a/tests/regression/configs/water/frame_window.yaml b/tests/regression/configs/water/frame_window.yaml
@@ -5,7 +5,7 @@ run1:
   top_traj_file:
     - ".testdata/water/molecules.top"
     - ".testdata/water/trajectory.crd"
-  selection_string: "all"
+  selection_string: "resid 1:10"
   start: 0
   end: 5
   step: 2
diff --git a/tests/regression/configs/water/grouping_each.yaml b/tests/regression/configs/water/grouping_each.yaml
@@ -5,7 +5,7 @@ run1:
   top_traj_file:
     - ".testdata/water/molecules.top"
     - ".testdata/water/trajectory.crd"
-  selection_string: "all"
+  selection_string: "resid 1:10"
   start: 0
   step: 1
   end: 1
diff --git a/tests/regression/configs/water/selection_subset.yaml b/tests/regression/configs/water/selection_subset.yaml
@@ -5,7 +5,7 @@ run1:
   top_traj_file:
     - ".testdata/water/molecules.top"
     - ".testdata/water/trajectory.crd"
-  selection_string: "resname SOL and resid 1:10"
+  selection_string: "resid 1:10"
   start: 0
   end: 1
   step: 1
diff --git a/tests/regression/configs/water/water_off.yaml b/tests/regression/configs/water/water_off.yaml
