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Revert "add simple bond/react unit test"

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This reverts commit f2713aad94.
This commit is contained in:
Jacob Gissinger
2023-02-21 12:58:45 -05:00
parent ff72268430
commit cdcc33aebc
4 changed files with 0 additions and 384 deletions
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48
unittest/force-styles/tests/fix-timestep-bond_react.yaml
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@ -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
...

154
unittest/force-styles/tests/fourmol.molecule_template
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@ -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

28
unittest/force-styles/tests/fourmol.rxn_map
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@ -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

154
unittest/force-styles/tests/fourmol_modified.molecule_template
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@ -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