Merge pull request #4 from nanotech-empa/release/1.4.1

Release/1.4.1
nanotech-empa · Apr 7, 2021 · b4ff37e · b4ff37e
2 parents ee1389f + 0e16007
commit b4ff37e
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Showing 3 changed files with 3 additions and 3 deletions.
diff --git a/common.py b/common.py
@@ -27,7 +27,7 @@
     'Ag':{'basis' : 'DZVP-MOLOPT-SR-GTH', 'pseudo' : 'GTH-PBE-q11'},
     'Cu':{'basis' : 'DZVP-MOLOPT-SR-GTH', 'pseudo' : 'GTH-PBE-q11'},
     'Al':{'basis' : 'DZVP-MOLOPT-SR-GTH', 'pseudo' : 'GTH-PBE-q3' },
-    'B' :{'basis' : 'TZV2P-MOLOPT-GTH'  , 'pseudo' : 'GTH-PBE-q1' },
+    'B' :{'basis' : 'DZVP-MOLOPT-SR-GTH', 'pseudo' : 'GTH-PBE-q3' },
     'Br':{'basis' : 'DZVP-MOLOPT-SR-GTH', 'pseudo' : 'GTH-PBE-q7' },
     'C' :{'basis' : 'TZV2P-MOLOPT-GTH'  , 'pseudo' : 'GTH-PBE-q4' },
     'Si':{'basis' : 'DZVP-MOLOPT-GTH'   , 'pseudo' : 'GTH-PBE-q4' },

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": "1.4.0",
+    "version": "1.4.1",
     "logo": "miscellaneous/logos/empa.png",
     "authors": "nanotech@surfaces laboratory, Empa",
     "state": "stable"

diff --git a/setup_codes.ipynb b/setup_codes.ipynb
@@ -243,7 +243,7 @@
     "stm_prepend_text = ipw.Textarea(description=\"Prepend text:\",\n",
     "             layout = {'width': '70%'},\n",
     "             value =\n",
-    "                \"module load cray-python/3.8.2.1\\n\" +\n",
+    "                \"module load cray-python\\n\" +\n",
     "                \"export PYTHONPATH=$PYTHONPATH:\\\"/users/keimre/soft/ase\\\"\\n\"\n",
     "            )\n",
     "\n",