diff --git a/ARISE.ipynb b/ARISE.ipynb index 997517894972f00d4f9dcd1509d8c5f14161e0b9..b5f453417fc18b9069472c6341c4865906d7a204 100644 --- a/ARISE.ipynb +++ b/ARISE.ipynb @@ -95,7 +95,6 @@ "from ai4materials.models import ARISE\n", "\n", "import quippy\n", - "from quippy import Atoms as quippy_Atoms\n", "from quippy import descriptors\n", "\n", "import matplotlib\n", @@ -267,7 +266,7 @@ "outputs": [], "source": [ "structure = read(bcc_prototype_path, ':', 'aims')[0]\n", - "# view(structure, viewer='x3d')" + "view(structure, viewer='ngl')" ] }, { @@ -360,6 +359,7 @@ " \n", "desc = descriptors.Descriptor(descriptor_options)\n", "if version == 'py2':\n", + " from quippy import Atoms as quippy_Atoms\n", " struct = quippy_Atoms(scaled_structure)\n", "elif version == 'py3':\n", " struct = scaled_structure\n", @@ -640,7 +640,7 @@ "outputs": [], "source": [ "geometry_files = [NaCl_prototype_path]\n", - "#view(structure, viewer='x3d')" + "view(structure, viewer='ngl')" ] }, { @@ -820,7 +820,7 @@ " structure = read(geometry_file, ':', 'aims')[0]\n", " if not structure.cell.flatten().any()==0.0:\n", " structure *= Supercell # only if lattice defined, create supercell\n", - " view(structure)" + " view(structure, viewer='ngl')" ] }, { @@ -884,7 +884,7 @@ " structure = read(geometry_file, ':', 'aims')[0]\n", " if not structure.cell.flatten().any()==0.0:\n", " structure *= Supercell # only if lattice defined, create supercell\n", - " view(structure)" + " view(structure, viewer='ngl')" ] }, { @@ -926,7 +926,7 @@ "outputs": [], "source": [ "geometry_files = ['./data/ARISE/polycrystals/four_grains_elemental_solid.xyz']\n", - "#view(read(geometry_files[0], ':', 'xyz')[0])" + "view(read(geometry_files[0], ':', 'xyz')[0], viewer='ngl')" ] }, { @@ -1343,14 +1343,14 @@ "language_info": { "codemirror_mode": { "name": "ipython", - "version": 2 + "version": 3 }, "file_extension": ".py", "mimetype": "text/x-python", "name": "python", "nbconvert_exporter": "python", - "pygments_lexer": "ipython2", - "version": "2.7.12" + "pygments_lexer": "ipython3", + "version": "3.7.3" } }, "nbformat": 4,