diff --git a/common.py b/common.py index ea33ae0..519dc16 100644 --- 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 index a8e5016..ac076d5 100644 --- 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 index c323222..c613ee9 100644 --- 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",