Changeset 26cfa51

Timestamp:

Sep 13, 2025, 3:00:26 PM (6 weeks ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.0, stable

Children:

c012a1

Parents:

70975a

Message:

FIX: Adds missing default options to options.dat.

File:

• tests/Python/AllActions/options.dat (modified) (7 diffs)

tests/Python/AllActions/options.dat

@@ -2 +2 @@
 add_atom        "1"
 add_empty_boundary      "5,5,5"
+add_potential   "Morse"
 Alignment_Axis  "0,0,1"
 angle_x "0."
@@ -79 +80 @@
 enforce_net_zero_charge "0"
 error_file      ""
+evaluate_stability      "test"
 ExcludeHydrogen "1"
 fastparsing     "1"
@@ -109 +111 @@
 MaxDistance     "-1"
 max_distance    "0"
+max_hydrogens   "1"
 max_meshwidth   "0.3"
 mesh_offset     "0.5,0.5,0.5"
@@ -171 +174 @@
 random_perturbation     "0.1"
 remove_geometry "named_vector"
+remove_potential        "Morse"
 repeat_box      "1 1 1"
 reset   1
@@ -202 +206 @@
 select_atom_by_name     "H1"
 select_atom_by_order    "1"
+select_atom_by_random   "4"
 select_atoms_inside_cuboid      "10 10 10"
 select_atoms_inside_cuboid      "2 2 2"
@@ -225 +230 @@
 set_boundary_conditions "Wrap, Wrap, Wrap"
 set_max_iterations      "10"
+use_outer_shell "1"
 set_parser_parameters   "basis = 4-31G"
 set_parser_parameters   "basis = 4-31G;maxiter=499;theory=CLKS;"
@@ -236 +242 @@
 set_threshold   "1e-6"
 set_tremolo_atomdata    "ATOMDATA type id x=3"
+set_undo_mark   "1"
 set_world_time  "10"
 shape_name      "sphere1"