ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

test for extract parameters in unit tests

Browse Source
This commit is contained in:
Axel Kohlmeyer
2021-02-28 11:59:17 -05:00
parent 4e7df729ae
commit 30d15b9b22
5 changed files with 15 additions and 5 deletions
Download Patch File Download Diff File Expand all files Collapse all files

4
unittest/force-styles/tests/mol-pair-buck_coul_cut.yaml
View File

@ -25,7 +25,9 @@ pair_coeff: ! |
4 4 127198.698386798 0.207005479340455 37.2289658745028 4 4 127198.698386798 0.207005479340455 37.2289658745028
4 5 127198.698386798 0.207005479340455 37.2289658745028 4 5 127198.698386798 0.207005479340455 37.2289658745028
5 5 127198.698386798 0.207005479340455 37.2289658745028 5 5 127198.698386798 0.207005479340455 37.2289658745028
extract: ! "" extract: |
a 2
c 2
natoms: 29 natoms: 29
init_vdwl: 143.749538808172 init_vdwl: 143.749538808172
init_coul: -127.494586297384 init_coul: -127.494586297384

4
unittest/force-styles/tests/mol-pair-buck_coul_long.yaml
View File

@ -30,7 +30,9 @@ pair_coeff: ! |
4 4 127198.698386798 0.207005479340455 37.2289658745028 4 4 127198.698386798 0.207005479340455 37.2289658745028
4 5 127198.698386798 0.207005479340455 37.2289658745028 4 5 127198.698386798 0.207005479340455 37.2289658745028
5 5 127198.698386798 0.207005479340455 37.2289658745028 5 5 127198.698386798 0.207005479340455 37.2289658745028
extract: ! "" extract: |
a 2
c 2
natoms: 29 natoms: 29
init_vdwl: 143.749538808172 init_vdwl: 143.749538808172
init_coul: 225.821815126925 init_coul: 225.821815126925

4
unittest/force-styles/tests/mol-pair-buck_coul_msm.yaml
View File

@ -32,7 +32,9 @@ pair_coeff: ! |
4 4 127198.698386798 0.207005479340455 37.2289658745028 4 4 127198.698386798 0.207005479340455 37.2289658745028
4 5 127198.698386798 0.207005479340455 37.2289658745028 4 5 127198.698386798 0.207005479340455 37.2289658745028
5 5 127198.698386798 0.207005479340455 37.2289658745028 5 5 127198.698386798 0.207005479340455 37.2289658745028
extract: ! "" extract: |
a 2
c 2
natoms: 29 natoms: 29
init_vdwl: 143.749538808172 init_vdwl: 143.749538808172
init_coul: 226.465163473713 init_coul: 226.465163473713

4
unittest/force-styles/tests/mol-pair-buck_coul_msm_table.yaml
View File

@ -32,7 +32,9 @@ pair_coeff: ! |
4 4 127198.698386798 0.207005479340455 37.2289658745028 4 4 127198.698386798 0.207005479340455 37.2289658745028
4 5 127198.698386798 0.207005479340455 37.2289658745028 4 5 127198.698386798 0.207005479340455 37.2289658745028
5 5 127198.698386798 0.207005479340455 37.2289658745028 5 5 127198.698386798 0.207005479340455 37.2289658745028
extract: ! "" extract: |
a 2
c 2
natoms: 29 natoms: 29
init_vdwl: 143.749538808172 init_vdwl: 143.749538808172
init_coul: 226.465163473713 init_coul: 226.465163473713

4
unittest/force-styles/tests/mol-pair-buck_coul_table.yaml
View File

@ -30,7 +30,9 @@ pair_coeff: ! |
4 4 127198.698386798 0.207005479340455 37.2289658745028 4 4 127198.698386798 0.207005479340455 37.2289658745028
4 5 127198.698386798 0.207005479340455 37.2289658745028 4 5 127198.698386798 0.207005479340455 37.2289658745028
5 5 127198.698386798 0.207005479340455 37.2289658745028 5 5 127198.698386798 0.207005479340455 37.2289658745028
extract: ! "" extract: |
a 2
c 2
natoms: 29 natoms: 29
init_vdwl: 143.749538808172 init_vdwl: 143.749538808172
init_coul: 225.821851347828 init_coul: 225.821851347828