test for extract parameters in unit tests

2021-02-28 11:59:17 -05:00
parent 4e7df729ae
commit 30d15b9b22
5 changed files with 15 additions and 5 deletions
--- a/unittest/force-styles/tests/mol-pair-buck_coul_cut.yaml
+++ b/unittest/force-styles/tests/mol-pair-buck_coul_cut.yaml
@ -25,7 +25,9 @@ pair_coeff: ! |
  4 4 127198.698386798 0.207005479340455 37.2289658745028
  4 5 127198.698386798 0.207005479340455 37.2289658745028
  5 5 127198.698386798 0.207005479340455 37.2289658745028
-extract: ! ""
+extract: |
+  a 2
+  c 2
 natoms: 29
 init_vdwl: 143.749538808172
 init_coul: -127.494586297384
--- a/unittest/force-styles/tests/mol-pair-buck_coul_long.yaml
+++ b/unittest/force-styles/tests/mol-pair-buck_coul_long.yaml
@ -30,7 +30,9 @@ pair_coeff: ! |
  4 4 127198.698386798 0.207005479340455 37.2289658745028
  4 5 127198.698386798 0.207005479340455 37.2289658745028
  5 5 127198.698386798 0.207005479340455 37.2289658745028
-extract: ! ""
+extract: |
+  a 2
+  c 2
 natoms: 29
 init_vdwl: 143.749538808172
 init_coul: 225.821815126925
--- a/unittest/force-styles/tests/mol-pair-buck_coul_msm.yaml
+++ b/unittest/force-styles/tests/mol-pair-buck_coul_msm.yaml
@ -32,7 +32,9 @@ pair_coeff: ! |
  4 4 127198.698386798 0.207005479340455 37.2289658745028
  4 5 127198.698386798 0.207005479340455 37.2289658745028
  5 5 127198.698386798 0.207005479340455 37.2289658745028
-extract: ! ""
+extract: |
+  a 2
+  c 2
 natoms: 29
 init_vdwl: 143.749538808172
 init_coul: 226.465163473713
--- a/unittest/force-styles/tests/mol-pair-buck_coul_msm_table.yaml
+++ b/unittest/force-styles/tests/mol-pair-buck_coul_msm_table.yaml
@ -32,7 +32,9 @@ pair_coeff: ! |
  4 4 127198.698386798 0.207005479340455 37.2289658745028
  4 5 127198.698386798 0.207005479340455 37.2289658745028
  5 5 127198.698386798 0.207005479340455 37.2289658745028
-extract: ! ""
+extract: |
+  a 2
+  c 2
 natoms: 29
 init_vdwl: 143.749538808172
 init_coul: 226.465163473713
--- a/unittest/force-styles/tests/mol-pair-buck_coul_table.yaml
+++ b/unittest/force-styles/tests/mol-pair-buck_coul_table.yaml
@ -30,7 +30,9 @@ pair_coeff: ! |
  4 4 127198.698386798 0.207005479340455 37.2289658745028
  4 5 127198.698386798 0.207005479340455 37.2289658745028
  5 5 127198.698386798 0.207005479340455 37.2289658745028
-extract: ! ""
+extract: |
+  a 2
+  c 2
 natoms: 29
 init_vdwl: 143.749538808172
 init_coul: 225.821851347828