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update unit tests for bugfix in dihedral style table

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This commit is contained in:
Axel Kohlmeyer
2022-12-26 16:51:36 -05:00
parent e55396a25d
commit 1e5e6063d3
2 changed files with 8 additions and 8 deletions
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8
unittest/force-styles/tests/dihedral-table_linear.yaml
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@ -1,7 +1,7 @@
--- ---
lammps_version: 17 Feb 2022 lammps_version: 22 Dec 2022
tags: unstable tags: unstable
date_generated: Fri Mar 18 22:18:02 2022 date_generated: Mon Dec 26 16:49:31 2022
epsilon: 7.5e-14 epsilon: 7.5e-14
skip_tests: skip_tests:
prerequisites: ! | prerequisites: ! |
@ -21,7 +21,7 @@ extract: ! ""
natoms: 29 natoms: 29
init_energy: 789.1842567835844 init_energy: 789.1842567835844
init_stress: ! |- init_stress: ! |-
-1.6165501104216639e+02 -7.4114380315441565e+01 2.3576939135760787e+02 -2.3488521541598647e+02 3.4341737187983938e+02 -1.5959461001900144e+02 -6.2033369862263093e+01 1.2713175529707168e+02 -6.5098385434808534e+01 2.6651487390923656e+01 1.3493565160088829e+02 1.6234368393105845e+02
init_forces: ! |2 init_forces: ! |2
1 -2.1498835469576278e+01 4.0242705861631180e+01 -9.0007821437717382e+01 1 -2.1498835469576278e+01 4.0242705861631180e+01 -9.0007821437717382e+01
2 -8.2018888113291979e+00 4.2353656629457461e+00 -4.0073270940910781e+00 2 -8.2018888113291979e+00 4.2353656629457461e+00 -4.0073270940910781e+00
@ -54,7 +54,7 @@ init_forces: ! |2
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
run_energy: 786.1991037355119 run_energy: 786.1991037355119
run_stress: ! |- run_stress: ! |-
-1.5979555001643004e+02 -7.4781079673606996e+01 2.3457662969003690e+02 -2.3349637150864024e+02 3.4159374485946643e+02 -1.5956254217954015e+02 -6.1892189860947845e+01 1.2738071454706946e+02 -6.5488524686121650e+01 2.6191060168800341e+01 1.3472565850695165e+02 1.6142546007899742e+02
run_forces: ! |2 run_forces: ! |2
1 -2.2291107377203105e+01 4.0666970718627333e+01 -9.0497211256380396e+01 1 -2.2291107377203105e+01 4.0666970718627333e+01 -9.0497211256380396e+01
2 -7.6875363073287559e+00 3.9737486142840055e+00 -3.7620801734312614e+00 2 -7.6875363073287559e+00 3.9737486142840055e+00 -3.7620801734312614e+00

8
unittest/force-styles/tests/dihedral-table_spline.yaml
View File

@ -1,6 +1,6 @@
--- ---
lammps_version: 17 Feb 2022 lammps_version: 22 Dec 2022
date_generated: Fri Mar 18 22:18:02 2022 date_generated: Mon Dec 26 16:49:37 2022
epsilon: 1e-13 epsilon: 1e-13
skip_tests: skip_tests:
prerequisites: ! | prerequisites: ! |
@ -20,7 +20,7 @@ extract: ! ""
natoms: 29 natoms: 29
init_energy: 789.17395865366 init_energy: 789.17395865366
init_stress: ! |- init_stress: ! |-
-1.6167160198618581e+02 -7.4120077515581954e+01 2.3579167950176785e+02 -2.3490764576822448e+02 3.4342184840668585e+02 -1.5962456212434762e+02 -6.2042484205709712e+01 1.2714037705616660e+02 -6.5097892850456944e+01 2.6648135511007453e+01 1.3495574880996676e+02 1.6236422243268495e+02
init_forces: ! |2 init_forces: ! |2
1 -2.1511698354927645e+01 4.0249060385771472e+01 -9.0013321064696271e+01 1 -2.1511698354927645e+01 4.0249060385771472e+01 -9.0013321064696271e+01
2 -8.1931699818042816e+00 4.2308633547530370e+00 -4.0030671970615401e+00 2 -8.1931699818042816e+00 4.2308633547530370e+00 -4.0030671970615401e+00
@ -53,7 +53,7 @@ init_forces: ! |2
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
run_energy: 786.1866360547726 run_energy: 786.1866360547726
run_stress: ! |- run_stress: ! |-
-1.5982910389343505e+02 -7.4774149450379937e+01 2.3460325334381506e+02 -2.3353349487854388e+02 3.4161194489304893e+02 -1.5958869300328692e+02 -6.1891690207185455e+01 1.2738938473138730e+02 -6.5497694524201904e+01 2.6197221468020043e+01 1.3475397008087896e+02 1.6145289585470724e+02
run_forces: ! |2 run_forces: ! |2
1 -2.2302877568136338e+01 4.0672550148970281e+01 -9.0501596555606994e+01 1 -2.2302877568136338e+01 4.0672550148970281e+01 -9.0501596555606994e+01
2 -7.6795596366469354e+00 3.9696255711631245e+00 -3.7581781934774909e+00 2 -7.6795596366469354e+00 3.9696255711631245e+00 -3.7581781934774909e+00