diff --git a/notebooks/integration/interactive_units.ipynb b/notebooks/integration/interactive_units.ipynb index 0a6ec1a32..0c204cc89 100644 --- a/notebooks/integration/interactive_units.ipynb +++ b/notebooks/integration/interactive_units.ipynb @@ -16,7 +16,8 @@ "outputs": [], "source": [ "from pyiron_atomistics import Project\n", - "import numpy as np" + "import numpy as np\n", + "import pandas" ] }, { @@ -49,7 +50,8 @@ }, { "cell_type": "code", - "execution_count": 5, + "execution_count": 4, + "id": "8589ee0f", "metadata": {}, "outputs": [], "source": [ @@ -64,7 +66,7 @@ }, { "cell_type": "code", - "execution_count": 4, + "execution_count": 5, "id": "b42a1310", "metadata": {}, "outputs": [ @@ -80,7 +82,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "The job test was saved and received the ID: 15620652\n" + "The job test was saved and received the ID: 15925922\n" ] } ], @@ -90,6 +92,7 @@ "job_int.structure = water\n", "job_int.potential = water_potential\n", "job_int.interactive_open()\n", + "job_int.interactive_water_bonds = True\n", "job_int.calc_static()\n", "job_int.run()\n", "job_int.interactive_close()" @@ -105,7 +108,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "The job test_ni was saved and received the ID: 15620654\n" + "The job test_ni was saved and received the ID: 15925923\n" ] } ], @@ -155,7 +158,7 @@ { "cell_type": "code", "execution_count": null, - "id": "c2cba1b5", + "id": "ae9d3022-35e0-4a29-ac87-fcac153a8e65", "metadata": {}, "outputs": [], "source": [] diff --git a/pyiron_atomistics/lammps/interactive.py b/pyiron_atomistics/lammps/interactive.py index 433bfd039..7de21ac84 100644 --- a/pyiron_atomistics/lammps/interactive.py +++ b/pyiron_atomistics/lammps/interactive.py @@ -500,6 +500,7 @@ def _interactive_water_setter(self): self._interactive_lib_command(group_h1) self._interactive_lib_command(group_h2) # A dummy pair style that does not have any Coulombic interactions needs to be initialized to create the bonds + self._interactive_lib_command("kspace_style none") self._interactive_lib_command("pair_style lj/cut 2.5") self._interactive_lib_command("pair_coeff * * 0.0 0.0") self._interactive_lib_command("create_bonds many Oatoms H1atoms 1 0.7 1.4")