diff --git a/submit.ipynb b/submit.ipynb index b98d538..d90b805 100644 --- a/submit.ipynb +++ b/submit.ipynb @@ -1,7 +1,6 @@ { "cells": [ { - "attachments": {}, "cell_type": "markdown", "metadata": {}, "source": [ @@ -35,28 +34,6 @@ "NanoribbonWorkChain = plugins.WorkflowFactory('nanotech_empa.nanoribbon')" ] }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# Check if the SSSP_modified is installed, if not, install it\n", - "\n", - "from aiida.orm import UpfFamily\n", - "from aiida.orm import QueryBuilder\n", - "\n", - "query = orm.QueryBuilder()\n", - "query.append(UpfFamily)\n", - "\n", - "if 'SSSP_modified' not in [u.label for u in query.all(flat=True)]:\n", - " print(\"First time setup: setting up UPF SSSP_modified.\")\n", - " ! wget -q https://polybox.ethz.ch/index.php/s/C4YaQ1zsmWXctk2/download -O $AIIDALAB_HOME/SSSP_modified.tar.gz\n", - " ! tar xvf $AIIDALAB_HOME/SSSP_modified.tar.gz -C $AIIDALAB_HOME > /dev/null\n", - " ! rm $AIIDALAB_HOME/SSSP_modified.tar.gz > /dev/null\n", - " ! verdi data core.upf uploadfamily $AIIDALAB_HOME/SSSP_modified SSSP_modified \"SSSP modified\"" - ] - }, { "cell_type": "code", "execution_count": null, @@ -283,7 +260,7 @@ " builder.structure = node_to_submit\n", " builder.tot_charge = Float(tot_charge.value)\n", " builder.precision = Float(1.0)\n", - " builder.pseudo_family = Str('SSSP_modified')\n", + " builder.pseudo_family = Str('SSSP/1.2/PBE/precision')\n", " builder.metadata = {\n", " \"description\": text_calc_description.value,\n", " \"label\": \"NanoribbonWorkChain\",\n",