diff --git a/tests/test_hti_gen_lammps_input.py b/tests/test_hti_gen_lammps_input.py index d49ba642..f24691a2 100644 --- a/tests/test_hti_gen_lammps_input.py +++ b/tests/test_hti_gen_lammps_input.py @@ -157,7 +157,7 @@ def test_deepmd_deep_on(self, patch_random): thermo_style custom step ke pe etotal enthalpy temp press vol v_l_spring c_e_diff[1] c_allmsd[*] thermo_modify format 9 %.16e thermo_modify format 10 %.16e - # dump 1 all custom ${DUMP_FREQ} dump.hti id type x y z vx vy vz + dump 1 all custom ${DUMP_FREQ} dump.hti id type x y z vx vy vz fix 1 all npt temp ${TEMP} ${TEMP} ${TAU_T} iso ${PRES} ${PRES} ${TAU_P} # --------------------- INITIALIZE ----------------------- velocity all create ${TEMP} 7858