diff --git a/unittest/force-styles/tests/fix-timestep-bond_react.yaml b/unittest/force-styles/tests/fix-timestep-bond_react.yaml deleted file mode 100644 index 8897208fe0..0000000000 --- a/unittest/force-styles/tests/fix-timestep-bond_react.yaml +++ /dev/null @@ -1,48 +0,0 @@ ---- -lammps_version: 8 Feb 2023 -date_generated: Fri Feb 10 12:00:00 2023 -epsilon: 2e-14 -skip_tests: -prerequisites: ! | - atom full - fix bond/react -pre_commands: ! "" -post_commands: ! | - molecule mol1 ${input_dir}/fourmol.molecule_template - molecule mol2 ${input_dir}/fourmol_modified.molecule_template - fix test all bond/react react rxn1 all 1 0 5 mol1 mol2 ${input_dir}/fourmol.rxn_map -input_file: in.fourmol -natoms: 29 -global_vector: ! |- - 1 1 -run_atom_types: ! |2 - 21 5 - 22 2 - 23 2 - 19 2 - 18 4 - 20 2 - 28 2 - 4 3 - 10 2 - 11 4 - 12 2 - 14 3 - 3 3 - 6 2 - 7 5 - 15 4 - 8 5 - 9 3 - 16 3 - 17 5 - 5 3 - 13 4 - 2 3 - 1 4 - 27 5 - 29 2 - 24 5 - 25 2 - 26 2 -... diff --git a/unittest/force-styles/tests/fourmol.molecule_template b/unittest/force-styles/tests/fourmol.molecule_template deleted file mode 100644 index 9d53791598..0000000000 --- a/unittest/force-styles/tests/fourmol.molecule_template +++ /dev/null @@ -1,154 +0,0 @@ -LAMMPS molecule file generated by VMD/TopoTools v1.7 on Sat Feb 11 12:41:31 -0500 2023 - 17 atoms - 16 bonds - 26 angles - 31 dihedrals - 2 impropers - - Coords - -1 -0.279937 2.472659 -0.172009 -2 0.301971 2.951524 -0.856897 -3 -0.694354 1.244047 -0.622338 -4 -1.577161 1.491533 -1.248713 -5 -0.895018 0.935681 0.402277 -6 0.294126 0.227193 -1.284309 -7 0.340199 -0.009128 -2.463311 -8 1.164119 -0.483753 -0.676598 -9 1.377746 -0.253663 0.268776 -10 2.018528 -1.428397 -0.967335 -11 1.792978 -1.987105 -1.884063 -12 3.003025 -0.489233 -1.618866 -13 4.044727 -0.901320 -1.638445 -14 2.603315 -0.407898 -2.655441 -15 2.975631 0.563343 -1.243765 -16 2.651755 -2.395711 0.032908 -17 2.230996 -2.102292 1.149195 - - Types - -1 3 -2 2 -3 1 -4 2 -5 2 -6 1 -7 4 -8 3 -9 2 -10 1 -11 2 -12 1 -13 2 -14 2 -15 2 -16 1 -17 4 - - Charges - -1 -0.470000 -2 0.310000 -3 -0.020000 -4 0.090000 -5 0.090000 -6 0.510000 -7 -0.510000 -8 -0.470000 -9 0.310000 -10 0.070000 -11 0.090000 -12 -0.270000 -13 0.090000 -14 0.090000 -15 0.090000 -16 0.510000 -17 -0.510000 - - Bonds - -1 1 1 2 -2 1 1 3 -3 1 3 4 -4 1 3 5 -5 1 3 6 -6 1 6 8 -7 1 6 7 -8 1 8 9 -9 1 8 10 -10 1 10 11 -11 1 10 12 -12 1 10 16 -13 1 12 13 -14 1 12 14 -15 1 12 15 -16 1 16 17 - - Angles - -1 1 2 1 3 -2 1 1 3 5 -3 1 1 3 4 -4 1 1 3 6 -5 1 4 3 5 -6 1 5 3 6 -7 1 4 3 6 -8 1 3 6 7 -9 1 3 6 8 -10 1 7 6 8 -11 1 6 8 9 -12 1 9 8 10 -13 1 6 8 10 -14 1 8 10 11 -15 1 8 10 16 -16 1 11 10 12 -17 1 12 10 16 -18 1 8 10 12 -19 1 11 10 16 -20 1 10 12 15 -21 1 10 12 14 -22 1 10 12 13 -23 1 13 12 15 -24 1 13 12 14 -25 1 14 12 15 -26 1 10 16 17 - - Dihedrals - -1 1 2 1 3 6 -2 1 2 1 3 4 -3 1 2 1 3 5 -4 1 1 3 6 8 -5 1 1 3 6 7 -6 1 4 3 6 8 -7 1 4 3 6 7 -8 1 5 3 6 8 -9 1 5 3 6 7 -10 1 3 6 8 9 -11 1 3 6 8 10 -12 1 7 6 8 9 -13 1 7 6 8 10 -14 1 6 8 10 12 -15 1 6 8 10 16 -16 1 6 8 10 11 -17 1 9 8 10 12 -18 1 9 8 10 16 -19 1 9 8 10 11 -20 1 8 10 12 13 -21 1 8 10 12 14 -22 1 8 10 12 15 -23 1 8 10 16 17 -24 1 11 10 12 13 -25 1 11 10 12 14 -26 1 11 10 12 15 -27 1 11 10 16 17 -28 1 12 10 16 17 -29 1 16 10 12 13 -30 1 16 10 12 14 -31 1 16 10 12 15 - - Impropers - -1 1 6 3 8 7 -2 1 8 6 10 9 - diff --git a/unittest/force-styles/tests/fourmol.rxn_map b/unittest/force-styles/tests/fourmol.rxn_map deleted file mode 100644 index cd810b41e0..0000000000 --- a/unittest/force-styles/tests/fourmol.rxn_map +++ /dev/null @@ -1,28 +0,0 @@ -map file for 'fix bond/react' - -17 equivalences - -InitiatorIDs - -6 -7 - -Equivalences - -1 1 -2 2 -3 3 -4 4 -5 5 -6 6 -7 7 -8 8 -9 9 -10 10 -11 11 -12 12 -13 13 -14 14 -15 15 -16 16 -17 17 diff --git a/unittest/force-styles/tests/fourmol_modified.molecule_template b/unittest/force-styles/tests/fourmol_modified.molecule_template deleted file mode 100644 index ce6f2c7f38..0000000000 --- a/unittest/force-styles/tests/fourmol_modified.molecule_template +++ /dev/null @@ -1,154 +0,0 @@ -LAMMPS molecule file generated by VMD/TopoTools v1.7 on Sat Feb 11 12:41:31 -0500 2023 - 17 atoms - 16 bonds - 26 angles - 31 dihedrals - 2 impropers - - Coords - -1 -0.279937 2.472659 -0.172009 -2 0.301971 2.951524 -0.856897 -3 -0.694354 1.244047 -0.622338 -4 -1.577161 1.491533 -1.248713 -5 -0.895018 0.935681 0.402277 -6 0.294126 0.227193 -1.284309 -7 0.340199 -0.009128 -2.463311 -8 1.164119 -0.483753 -0.676598 -9 1.377746 -0.253663 0.268776 -10 2.018528 -1.428397 -0.967335 -11 1.792978 -1.987105 -1.884063 -12 3.003025 -0.489233 -1.618866 -13 4.044727 -0.901320 -1.638445 -14 2.603315 -0.407898 -2.655441 -15 2.975631 0.563343 -1.243765 -16 2.651755 -2.395711 0.032908 -17 2.230996 -2.102292 1.149195 - - Types - -1 4 -2 3 -3 3 -4 3 -5 3 -6 2 -7 5 -8 5 -9 3 -10 2 -11 4 -12 2 -13 4 -14 3 -15 4 -16 3 -17 5 - - Charges - -1 -0.470000 -2 0.310000 -3 -0.020000 -4 0.090000 -5 0.090000 -6 0.510000 -7 -0.510000 -8 -0.470000 -9 0.310000 -10 0.070000 -11 0.090000 -12 -0.270000 -13 0.090000 -14 0.090000 -15 0.090000 -16 0.510000 -17 -0.510000 - - Bonds - -1 1 1 2 -2 1 1 3 -3 1 3 4 -4 1 3 5 -5 1 3 6 -6 1 6 8 -7 1 6 7 -8 1 8 9 -9 1 8 10 -10 1 10 11 -11 1 10 12 -12 1 10 16 -13 1 12 13 -14 1 12 14 -15 1 12 15 -16 1 16 17 - - Angles - -1 1 2 1 3 -2 1 1 3 5 -3 1 1 3 4 -4 1 1 3 6 -5 1 4 3 5 -6 1 5 3 6 -7 1 4 3 6 -8 1 3 6 7 -9 1 3 6 8 -10 1 7 6 8 -11 1 6 8 9 -12 1 9 8 10 -13 1 6 8 10 -14 1 8 10 11 -15 1 8 10 16 -16 1 11 10 12 -17 1 12 10 16 -18 1 8 10 12 -19 1 11 10 16 -20 1 10 12 15 -21 1 10 12 14 -22 1 10 12 13 -23 1 13 12 15 -24 1 13 12 14 -25 1 14 12 15 -26 1 10 16 17 - - Dihedrals - -1 1 2 1 3 6 -2 1 2 1 3 4 -3 1 2 1 3 5 -4 1 1 3 6 8 -5 1 1 3 6 7 -6 1 4 3 6 8 -7 1 4 3 6 7 -8 1 5 3 6 8 -9 1 5 3 6 7 -10 1 3 6 8 9 -11 1 3 6 8 10 -12 1 7 6 8 9 -13 1 7 6 8 10 -14 1 6 8 10 12 -15 1 6 8 10 16 -16 1 6 8 10 11 -17 1 9 8 10 12 -18 1 9 8 10 16 -19 1 9 8 10 11 -20 1 8 10 12 13 -21 1 8 10 12 14 -22 1 8 10 12 15 -23 1 8 10 16 17 -24 1 11 10 12 13 -25 1 11 10 12 14 -26 1 11 10 12 15 -27 1 11 10 16 17 -28 1 12 10 16 17 -29 1 16 10 12 13 -30 1 16 10 12 14 -31 1 16 10 12 15 - - Impropers - -1 1 6 3 8 7 -2 1 8 6 10 9 -