tests(regression): add grouping by each as a confiuration file for each of the regression testing systems

Author: harryswift01

tests/regression/configs/benzaldehyde/grouping_each.yaml

@@ -0,0 +1,15 @@
+---
+
+run1:
+  force_file: ".testdata/benzaldehyde/forces.frc"
+  top_traj_file:
+    - ".testdata/benzaldehyde/molecules.top"
+    - ".testdata/benzaldehyde/trajectory.crd"
+  selection_string: "all"
+  start: 0
+  end: 1
+  step: 1
+  file_format: "MDCRD"
+  kcal_force_units: True
+  search_type: "grid"
+  grouping: "each"

tests/regression/configs/benzene/grouping_each.yaml

@@ -0,0 +1,15 @@
+---
+
+run1:
+  force_file: ".testdata/benzene/forces.frc"
+  top_traj_file:
+    - ".testdata/benzene/molecules.top"
+    - ".testdata/benzene/trajectory.crd"
+  selection_string: "all"
+  start: 0
+  end: 1
+  step: 1
+  file_format: "MDCRD"
+  kcal_force_units: True
+  search_type: "grid"
+  grouping: "each"

tests/regression/configs/cyclohexane/grouping_each.yaml

@@ -0,0 +1,15 @@
+---
+
+run1:
+  force_file: ".testdata/cyclohexane/forces.frc"
+  top_traj_file:
+    - ".testdata/cyclohexane/molecules.top"
+    - ".testdata/cyclohexane/trajectory.crd"
+  selection_string: "all"
+  start: 0
+  end: 1
+  step: 1
+  file_format: "MDCRD"
+  kcal_force_units: True
+  search_type: "grid"
+  grouping: "each"

tests/regression/configs/dna/grouping_each.yaml

@@ -0,0 +1,11 @@
+---
+
+run1:
+  top_traj_file:
+    - ".testdata/dna/md_A4_dna.tpr"
+    - ".testdata/dna/md_A4_dna_xf.trr"
+  selection_string: "all"
+  start: 0
+  end: 1
+  step: 1
+  grouping: "each"

tests/regression/configs/ethyl-acetate/grouping_each.yaml

@@ -0,0 +1,15 @@
+---
+
+run1:
+  force_file: ".testdata/ethyl-acetate/forces.frc"
+  top_traj_file:
+    - ".testdata/ethyl-acetate/molecules.top"
+    - ".testdata/ethyl-acetate/trajectory.crd"
+  selection_string: "all"
+  start: 0
+  end: 1
+  step: 1
+  file_format: "MDCRD"
+  kcal_force_units: True
+  search_type: "grid"
+  grouping: "each"

tests/regression/configs/methane/grouping_each.yaml

@@ -0,0 +1,16 @@
+---
+
+run1:
+  force_file: ".testdata/methane/forces.frc"
+  top_traj_file:
+    - ".testdata/methane/molecules.top"
+    - ".testdata/methane/trajectory.crd"
+  selection_string: "all"
+  start: 0
+  end: 1
+  step: 1
+  file_format: "MDCRD"
+  temperature: 112.0
+  kcal_force_units: True
+  search_type: "grid"
+  grouping: "each"

tests/regression/configs/methanol/grouping_each.yaml

@@ -0,0 +1,15 @@
+---
+
+run1:
+  force_file: ".testdata/methanol/forces.frc"
+  top_traj_file:
+    - ".testdata/methanol/molecules.top"
+    - ".testdata/methanol/trajectory.crd"
+  selection_string: "all"
+  start: 0
+  end: 1
+  step: 1
+  file_format: "MDCRD"
+  kcal_force_units: True
+  search_type: "grid"
+  grouping: "each"

tests/regression/configs/octonol/grouping_each.yaml

@@ -0,0 +1,15 @@
+---
+
+run1:
+  force_file: ".testdata/octonol/forces.frc"
+  top_traj_file:
+    - ".testdata/octonol/molecules.top"
+    - ".testdata/octonol/trajectory.crd"
+  selection_string: "all"
+  start: 0
+  end: 1
+  step: 1
+  file_format: "MDCRD"
+  kcal_force_units: True
+  search_type: "grid"
+  grouping: "each"

tests/regression/configs/water/grouping_each.yaml

@@ -0,0 +1,15 @@
+---
+
+run1:
+  force_file: ".testdata/water/forces.frc"
+  top_traj_file:
+    - ".testdata/water/molecules.top"
+    - ".testdata/water/trajectory.crd"
+  selection_string: "all"
+  start: 0
+  step: 1
+  end: 1
+  file_format: "MDCRD"
+  kcal_force_units: True
+  search_type: "grid"
+  grouping: "each"