Merge pull request #6 from nanotech-empa/release/1.4.3

Release/1.4.3
nanotech-empa · May 5, 2021 · d11d9eb · d11d9eb
2 parents a150879 + 8ebc983
commit d11d9eb
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Showing 2 changed files with 4 additions and 2 deletions.
diff --git a/metadata.json b/metadata.json
@@ -1,7 +1,7 @@
 {
     "description": "App to run scanning probe microscopy simulations.",
     "title": "Empa nanotech@surfaces Laboratory - Scanning Probe Microscopy",
-    "version": "1.4.2",
+    "version": "1.4.3",
     "logo": "miscellaneous/logos/empa.png",
     "authors": "nanotech@surfaces laboratory, Empa",
     "state": "stable"

diff --git a/pdos/submit_pdos.ipynb b/pdos/submit_pdos.ipynb
@@ -141,7 +141,7 @@
    "source": [
     "# Select molecule\n",
     "\n",
-    "The atoms of the molecule need to be ordered in front of the data structure."
+    "The atoms of the molecule need to be ordered in front of the data structure for the automatic detection to work."
    ]
   },
   {
@@ -208,6 +208,8 @@
     "                                       (ase_struct.numbers == 47) |\n",
     "                                       (ase_struct.numbers == 79)\n",
     "                                     )[0, 0] + 1\n",
+    "        if first_slab_atom <= 1:\n",
+    "            first_slab_atom = 2\n",
     "        mol_selection.value=\"1..%d\" % (first_slab_atom-1)\n",
     "    except:\n",
     "        print(\"Unable to automatically find slab and molecule\")\n",