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add unit tests for fix deform and fix nvt with options

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This commit is contained in:
Axel Kohlmeyer
2023-01-01 12:31:21 -05:00
parent 251f9d7778
commit 70f47e817a
5 changed files with 380 additions and 0 deletions
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75
unittest/force-styles/tests/fix-timestep-deform.yaml Normal file
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---
lammps_version: 22 Dec 2022
date_generated: Sun Jan 1 12:04:04 2023
epsilon: 5e-13
skip_tests:
prerequisites: ! |
atom full
fix deform
pre_commands: ! ""
post_commands: ! |
fix all solute nve
fix test solute deform 1 x scale 1.2
input_file: in.fourmol
natoms: 29
run_pos: ! |2
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...

75
unittest/force-styles/tests/fix-timestep-deform_noremap.yaml Normal file
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@ -0,0 +1,75 @@
---
lammps_version: 22 Dec 2022
date_generated: Sun Jan 1 12:28:26 2023
epsilon: 5e-13
skip_tests:
prerequisites: ! |
atom full
fix deform
pre_commands: ! ""
post_commands: ! |
fix all solute nve
fix test solute deform 1 x scale 1.2 remap none
input_file: in.fourmol
natoms: 29
run_pos: ! |2
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...

76
unittest/force-styles/tests/fix-timestep-deform_tri.yaml Normal file
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@ -0,0 +1,76 @@
---
lammps_version: 22 Dec 2022
date_generated: Sun Jan 1 12:06:17 2023
epsilon: 5e-13
skip_tests:
prerequisites: ! |
atom full
fix deform
pre_commands: ! ""
post_commands: ! |
change_box all triclinic
fix all solute nve
fix test solute deform 1 xy final 2.0
input_file: in.fourmol
natoms: 29
run_pos: ! |2
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...

77
unittest/force-styles/tests/fix-timestep-nvt_drag.yaml Normal file
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@ -0,0 +1,77 @@
---
lammps_version: 22 Dec 2022
date_generated: Sun Jan 1 11:58:39 2023
epsilon: 5e-13
skip_tests:
prerequisites: ! |
atom full
fix nvt
pre_commands: ! ""
post_commands: ! |
fix test solute nvt temp 50.0 ${t_target} 1.0 drag 0.2
input_file: in.fourmol
natoms: 29
global_scalar: 111.2046698225231
global_vector: ! |-
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run_pos: ! |2
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...

77
unittest/force-styles/tests/fix-timestep-nvt_mtk.yaml Normal file
View File

@ -0,0 +1,77 @@
---
lammps_version: 22 Dec 2022
date_generated: Sun Jan 1 11:56:52 2023
epsilon: 5e-13
skip_tests:
prerequisites: ! |
atom full
fix nvt
pre_commands: ! ""
post_commands: ! |
fix test solute nvt temp 50.0 ${t_target} 1.0
input_file: in.fourmol
natoms: 29
global_scalar: 179.04457404980133
global_vector: ! |-
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...