fix bug in lammps_reset_box() no-box check and error out when atoms exist

2021-05-13 12:40:33 -04:00
parent 36de1c4201
commit 0f7a41590d
2 changed files with 12 additions and 5 deletions
--- a/unittest/c-library/test_library_properties.cpp
+++ b/unittest/c-library/test_library_properties.cpp
@ -161,6 +161,8 @@ TEST_F(LibraryProperties, box)
    boxhi[1] = 7.3;
    xy       = 0.1;
    if (!verbose) ::testing::internal::CaptureStdout();
+    // lammps_reset_box() may only be called without atoms
+    lammps_command(lmp, "delete_atoms group all bond yes");
    lammps_reset_box(lmp, boxlo, boxhi, xy, yz, xz);
    if (!verbose) ::testing::internal::GetCapturedStdout();
    lammps_extract_box(lmp, boxlo, boxhi, &xy, &yz, &xz, pflags, &boxflag);