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update angle spica test

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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
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12
unittest/force-styles/test_angle_style.cpp
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@ -138,8 +138,9 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton
}
command("run 0 post no");
command("variable write_data_pair index ii");
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");
return lmp;
@ -644,8 +645,13 @@ TEST(AngleStyle, single)
"extra/angle/per/atom 2 extra/special/per/atom 2",
nangletypes));
command("pair_style zero 8.0");
command("pair_coeff * *");
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_coeff * *");
}
command("angle_style " + test_config.angle_style);
Angle *angle = lmp->force->angle;