From ca8eb4fb68299f6007f11a4a6902a6699191bcce Mon Sep 17 00:00:00 2001 From: alphataubio Date: Sat, 8 Jun 2024 21:57:24 -0400 Subject: [PATCH] update angle spica test --- unittest/force-styles/test_angle_style.cpp | 12 +++++++++--- unittest/force-styles/tests/in.spica | 2 -- 2 files changed, 9 insertions(+), 5 deletions(-) diff --git a/unittest/force-styles/test_angle_style.cpp b/unittest/force-styles/test_angle_style.cpp index 010fabd6e2..afee85d263 100644 --- a/unittest/force-styles/test_angle_style.cpp +++ b/unittest/force-styles/test_angle_style.cpp @@ -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; diff --git a/unittest/force-styles/tests/in.spica b/unittest/force-styles/tests/in.spica index 1a80b2aac9..6739409759 100644 --- a/unittest/force-styles/tests/in.spica +++ b/unittest/force-styles/tests/in.spica @@ -13,8 +13,6 @@ variable dihedral_style index zero variable improper_style index zero variable t_target index 100.0 -echo both - atom_style full atom_modify map array neigh_modify delay 2 every 2 check no