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

update angle spica test

Browse Source
This commit is contained in:
alphataubio
2024-06-08 21:57:24 -04:00
parent 42b4ff4cc5
commit ca8eb4fb68
2 changed files with 9 additions and 5 deletions
Download Patch File Download Diff File Expand all files Collapse all files

8
unittest/force-styles/test_angle_style.cpp
View File

@ -138,8 +138,9 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton
} }
command("run 0 post no"); command("run 0 post no");
command("variable write_data_pair index ii");
command("write_restart " + cfg.basename + ".restart"); command("write_restart " + cfg.basename + ".restart");
command("write_data " + cfg.basename + ".data"); command("write_data " + cfg.basename + ".data pair ${write_data_pair}");
command("write_coeff " + cfg.basename + "-coeffs.in"); command("write_coeff " + cfg.basename + "-coeffs.in");
return lmp; return lmp;
@ -644,8 +645,13 @@ TEST(AngleStyle, single)
"extra/angle/per/atom 2 extra/special/per/atom 2", "extra/angle/per/atom 2 extra/special/per/atom 2",
nangletypes)); nangletypes));
if (utils::strmatch(test_config.angle_style, "spica")) {
command("pair_style lj/spica 8.0");
command("pair_coeff * * lj9_6 0.02 2.5");
} else {
command("pair_style zero 8.0"); command("pair_style zero 8.0");
command("pair_coeff * *"); command("pair_coeff * *");
}
command("angle_style " + test_config.angle_style); command("angle_style " + test_config.angle_style);
Angle *angle = lmp->force->angle; Angle *angle = lmp->force->angle;

2
unittest/force-styles/tests/in.spica
View File

@ -13,8 +13,6 @@ variable dihedral_style index zero
variable improper_style index zero variable improper_style index zero
variable t_target index 100.0 variable t_target index 100.0
echo both
atom_style full atom_style full
atom_modify map array atom_modify map array
neigh_modify delay 2 every 2 check no neigh_modify delay 2 every 2 check no