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add single test to angle_style, add support for equilibrium data

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This commit is contained in:
Axel Kohlmeyer
2020-05-28 22:38:07 -04:00
parent 47e4da4903
commit 08ee1cb4fa
10 changed files with 176 additions and 17 deletions
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3
unittest/force-styles/tests/angle-charmm.yaml
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@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Tue May 19 19:19:41 202
date_generated: Thu May 28 22:02:50 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -14,6 +14,7 @@ angle_coeff: ! |
2 46.1 111.3 0.0 0.000
3 40.0 120.0 35.0 2.410
4 33.0 108.5 30.0 2.163
equilibrium: 1.92161 1.94255 2.0944 1.89368
extract: ! ""
natoms: 29
init_energy: 85.4248638845977

3
unittest/force-styles/tests/angle-harmonic.yaml
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@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Tue May 19 19:00:35 202
date_generated: Thu May 28 22:02:43 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -14,6 +14,7 @@ angle_coeff: ! |
2 45.0 111.0
3 50.0 120.0
4 100.0 108.5
equilibrium: 1.92161 1.93732 2.0944 1.89368
extract: ! ""
natoms: 29
init_energy: 41.530817896491

5
unittest/force-styles/tests/angle-zero.yaml
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@ -1,7 +1,7 @@
---
lammps_version: 5 May 2020
date_generated: Mon May 18 18:18:26 202
epsilon: 1.0e-14
date_generated: Thu May 28 22:02:55 202
epsilon: 1e-14
prerequisites: ! |
atom full
angle zero
@ -14,6 +14,7 @@ angle_coeff: ! |
2 111
3 120
4 108.5
equilibrium: 1.92161 1.93732 2.0944 1.89368
extract: ! ""
natoms: 29
init_energy: 0

5
unittest/force-styles/tests/bond-class2.yaml
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@ -1,7 +1,7 @@
---
lammps_version: 5 May 2020
date_generated: Mon May 18 18:18:26 202
epsilon: 1.0e-13
date_generated: Thu May 28 22:04:42 202
epsilon: 1e-13
prerequisites: ! |
atom full
bond class2
@ -15,6 +15,7 @@ bond_coeff: ! |
3 1.3 299.67 -501.77 679.81
4 1.2 345.00 -691.89 844.60
5 0.97 532.50 -1282.90 2004.76
equilibrium: 1.42 1.1 1.3 1.2 0.97
extract: ! |
r0 1
natoms: 29

5
unittest/force-styles/tests/bond-harmonic.yaml
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@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Mon May 18 18:18:26 202
date_generated: Thu May 28 22:04:14 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -15,7 +15,8 @@ bond_coeff: ! |
3 350.0 1.3
4 650.0 1.2
5 450.0 1.0
extract: !
equilibrium: 1.5 1.1 1.3 1.2 1
extract: ! |
kappa 1
r0 1
natoms: 29

3
unittest/force-styles/tests/bond-hybrid.yaml
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@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Mon May 18 18:18:26 202
date_generated: Thu May 28 22:04:30 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -16,6 +16,7 @@ bond_coeff: ! |
3 morse 7000.0 0.2 1.3
4 harmonic 650.0 1.2
5 harmonic 450.0 1.0
equilibrium: 1.5 1.1 1.3 1.2 1
extract: ! ""
natoms: 29
init_energy: 4.63957309438403

3
unittest/force-styles/tests/bond-morse.yaml
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@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Mon May 18 18:18:26 202
date_generated: Thu May 28 22:04:25 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -15,6 +15,7 @@ bond_coeff: ! |
3 7000.0 0.2 1.3
4 7500.0 0.4 1.2
5 7000.0 0.3 1.0
equilibrium: 1.5 1.1 1.3 1.2 1
extract: ! |
r0 1
natoms: 29

5
unittest/force-styles/tests/bond-zero.yaml
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@ -1,7 +1,7 @@
---
lammps_version: 5 May 2020
date_generated: Mon May 18 18:18:26 202
epsilon: 1.0e-14
date_generated: Thu May 28 22:03:25 202
epsilon: 1e-14
prerequisites: ! |
atom full
bond zero
@ -15,6 +15,7 @@ bond_coeff: ! |
3 1.3
4 1.2
5 1.0
equilibrium: 1.5 1.1 1.3 1.2 1
extract: ! |
r0 1
natoms: 29