Merge pull request #4467 from evoyiatzis/patch-2

extend fix adapt to treat improper angles
2025-04-02 12:18:40 -04:00
parent 92321f4cad eaf624c0f0
commit 8df9f3404b
43 changed files with 416 additions and 20 deletions
--- a/unittest/force-styles/tests/improper-class2.yaml
+++ b/unittest/force-styles/tests/improper-class2.yaml
@ -14,7 +14,9 @@ improper_coeff: ! |
  1  75.0 169
  2  45.0  10
  *  aa 75 42 31 125.4 130.01 115.06
-extract: ! ""
+extract: ! |
+  k 1
+  chi0 1
 natoms: 29
 init_energy: 1375.7372366975192
 init_stress: ! |-
--- a/unittest/force-styles/tests/improper-cossq.yaml
+++ b/unittest/force-styles/tests/improper-cossq.yaml
@ -13,7 +13,9 @@ improper_style: cossq
 improper_coeff: ! |
  1  75.0 120.2
  2  45.0  59.5
-extract: ! ""
+extract: ! |
+  k 1
+  chi0 1
 natoms: 29
 init_energy: 47.901206451962224
 init_stress: ! |-
--- a/unittest/force-styles/tests/improper-cvff.yaml
+++ b/unittest/force-styles/tests/improper-cvff.yaml
@ -13,7 +13,10 @@ improper_style: cvff
 improper_coeff: ! |
  1  75.0 -1 5
  2  45.0 +1 2
-extract: ! ""
+extract: ! |
+  k 1
+  d 1
+  n 1
 natoms: 29
 init_energy: 89.33266688553577
 init_stress: ! |2-
--- a/unittest/force-styles/tests/improper-distance.yaml
+++ b/unittest/force-styles/tests/improper-distance.yaml
@ -13,7 +13,9 @@ improper_style: distance
 improper_coeff: ! |
  1  75.0 120.2
  2  45.0  59.5
-extract: ! ""
+extract: ! |
+  k2 1
+  k4 1
 natoms: 29
 init_energy: 0.0747454910197192
 init_stress: ! |-
--- a/unittest/force-styles/tests/improper-distharm.yaml
+++ b/unittest/force-styles/tests/improper-distharm.yaml
@ -13,7 +13,9 @@ improper_style: distharm
 improper_coeff: ! |
  1  75.0 5.5
  2  45.0 6.2
-extract: ! ""
+extract: ! |
+  k 1
+  d0 1
 natoms: 29
 init_energy: 3973.601605432119
 init_stress: ! |2-
--- a/unittest/force-styles/tests/improper-fourier.yaml
+++ b/unittest/force-styles/tests/improper-fourier.yaml
@ -13,7 +13,11 @@ improper_style: fourier
 improper_coeff: ! |
  1  75.0 0.9 0.2 0.3 1
  2  45.0 0.5 0.1 0.8 0
-extract: ! ""
+extract: ! |
+  k 1
+  C0 1
+  C1 1
+  C2 1
 natoms: 29
 init_energy: 376.7915390602297
 init_stress: ! |2-
--- a/unittest/force-styles/tests/improper-harmonic.yaml
+++ b/unittest/force-styles/tests/improper-harmonic.yaml
@ -13,7 +13,9 @@ improper_style: harmonic
 improper_coeff: ! |
  1  75.0 120.2
  2  45.0  59.5
-extract: ! ""
+extract: ! |
+  k 1
+  chi0 1
 natoms: 29
 init_energy: 369.34096479618404
 init_stress: ! |2-
--- a/unittest/force-styles/tests/improper-inversion_harmonic.yaml
+++ b/unittest/force-styles/tests/improper-inversion_harmonic.yaml
@ -13,7 +13,9 @@ improper_style: inversion/harmonic
 improper_coeff: ! |
  1  75.0 0.1
  2  45.0 1.0
-extract: ! ""
+extract: ! |
+  k 1
+  w0 1
 natoms: 29
 init_energy: 0.35230115027159387
 init_stress: ! |-
--- a/unittest/force-styles/tests/improper-ring.yaml
+++ b/unittest/force-styles/tests/improper-ring.yaml
@ -13,7 +13,9 @@ improper_style: ring
 improper_coeff: ! |
  1  75.0 120.2
  2  45.0  59.5
-extract: ! ""
+extract: ! |
+  k 1
+  theta0 1
 natoms: 29
 init_energy: 31535.23771704055
 init_stress: ! |-
--- a/unittest/force-styles/tests/improper-sqdistharm.yaml
+++ b/unittest/force-styles/tests/improper-sqdistharm.yaml
@ -13,7 +13,8 @@ improper_style: sqdistharm
 improper_coeff: ! |
  1  75.0 5.5
  2  45.0 6.2
-extract: ! ""
+extract: ! |
+  k 1
 natoms: 29
 init_energy: 3997.62616072489
 init_stress: ! |2-
--- a/unittest/force-styles/tests/improper-umbrella.yaml
+++ b/unittest/force-styles/tests/improper-umbrella.yaml
@ -13,7 +13,9 @@ improper_style: umbrella
 improper_coeff: ! |
  1  75.0 120.2
  2  45.0  59.5
-extract: ! ""
+extract: ! |
+  k 1
+  w0 1
 natoms: 29
 init_energy: 120.51735030260785
 init_stress: ! |2-