fixes

nanotech-empa · Aug 10, 2019 · 1bd53e7 · 1bd53e7
1 parent def390d
commit 1bd53e7
Show file tree

Hide file tree

Showing 2 changed files with 2 additions and 1 deletion.
diff --git a/common.py b/common.py
@@ -25,6 +25,7 @@
     'O' :{'basis' : 'TZV2P-MOLOPT-GTH'  , 'pseudo' : 'GTH-PBE-q6' },
     'Pd':{'basis' : 'DZVP-MOLOPT-SR-GTH', 'pseudo' : 'GTH-PBE-q18'},
     'S' :{'basis' : 'TZV2P-MOLOPT-GTH'  , 'pseudo' : 'GTH-PBE-q6' },
+    'Zn':{'basis' : 'DZVP-MOLOPT-SR-GTH', 'pseudo' : 'GTH-PBE-q12'},
 }
 
 ### ----------------------------------------------------------------

diff --git a/orb/submit_orb.ipynb b/orb/submit_orb.ipynb
@@ -296,7 +296,7 @@
     "    if len(structure_node.get_inputs()) > 0:\n",
     "        geo_opt_calc = structure_node.get_inputs()[0]\n",
     "        geo_comp = geo_opt_calc.get_computer()\n",
-    "        if geo_comp.hostname == current_hostname:\n",
+    "        if geo_comp is not None and geo_comp.hostname == current_hostname:\n",
     "            wfn_path = geo_opt_calc.out.remote_folder.get_remote_path() + \"/aiida-RESTART.wfn\"\n",
     "            # check if it exists\n",
     "            file_exists = ! ssh {current_hostname} \"if [ -f {wfn_path} ]; then echo 1 ; else echo 0 ; fi\"\n",