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Jessie
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added StructureData(ase=read(...)) and iterates but error: 'Illegal operation on a future value (Socket): boolean evaluation' consider how the trajdata is kept and shared? or go striaght to mapping?
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‎examples/tutorials/workgraphs/md_workgraph.ipynb‎

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@@ -34,18 +34,29 @@
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},
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{
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"cell_type": "code",
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"execution_count": null,
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"execution_count": 6,
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"id": "79098139",
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"metadata": {},
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"outputs": [],
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"outputs": [
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{
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"data": {
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"text/plain": [
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"Profile<uuid='60b17659a9844c4bbd3bef8de0a8f417' name='presto'>"
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]
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},
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"execution_count": 6,
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"metadata": {},
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"output_type": "execute_result"
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}
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],
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"source": [
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"from aiida import load_profile\n",
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"load_profile()"
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]
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},
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{
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"cell_type": "code",
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"execution_count": null,
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"execution_count": 7,
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"id": "3bc2cf3b",
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"metadata": {},
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"outputs": [],
@@ -57,7 +68,7 @@
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},
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{
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"cell_type": "code",
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"execution_count": null,
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"execution_count": 8,
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"id": "a89ba5dd",
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"metadata": {},
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"outputs": [],
@@ -72,7 +83,7 @@
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},
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{
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"cell_type": "code",
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"execution_count": null,
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"execution_count": 9,
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"id": "ae62816f",
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"metadata": {},
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"outputs": [],
@@ -83,7 +94,7 @@
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},
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{
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"cell_type": "code",
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"execution_count": null,
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"execution_count": 10,
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"id": "1795dd41",
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"metadata": {},
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"outputs": [],
@@ -108,7 +119,7 @@
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},
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{
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"cell_type": "code",
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"execution_count": null,
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"execution_count": 11,
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"id": "0e4c78c9",
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"metadata": {},
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"outputs": [],
@@ -129,7 +140,7 @@
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},
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{
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"cell_type": "code",
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"execution_count": null,
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"execution_count": 12,
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"id": "21af0bab",
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"metadata": {},
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"outputs": [],
@@ -145,7 +156,7 @@
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},
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{
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"cell_type": "code",
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"execution_count": null,
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"execution_count": 13,
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"id": "62f8322b",
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"metadata": {},
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"outputs": [],
@@ -156,10 +167,18 @@
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},
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{
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"cell_type": "code",
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"execution_count": null,
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"execution_count": 14,
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"id": "f7960170",
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"metadata": {},
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"outputs": [],
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"outputs": [
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{
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"name": "stdout",
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"output_type": "stream",
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"text": [
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"defining outputnode\n"
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]
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}
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],
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"source": [
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"descriptors_calc = wg.add_task(\n",
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" descriptorsCalc,\n",
@@ -170,7 +189,7 @@
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},
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{
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"cell_type": "code",
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"execution_count": null,
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"execution_count": 15,
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"id": "88d2a75b",
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"metadata": {},
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"outputs": [],
@@ -186,20 +205,47 @@
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},
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{
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"cell_type": "code",
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"execution_count": null,
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"execution_count": 16,
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"id": "db0cfc8d",
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"metadata": {},
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"outputs": [],
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"outputs": [
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{
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"data": {
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"application/vnd.jupyter.widget-view+json": {
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"model_id": "36fa943708554437995c919e7b85b18d",
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"version_major": 2,
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"version_minor": 1
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},
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"text/plain": [
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"NodeGraphWidget(settings={'minimap': True}, style={'width': '90%', 'height': '600px'}, value={'name': 'MD_work…"
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]
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},
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"execution_count": 16,
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"metadata": {},
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"output_type": "execute_result"
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}
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],
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"source": [
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"wg"
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]
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},
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{
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"cell_type": "code",
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"execution_count": null,
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"execution_count": 17,
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"id": "85f26ee7",
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"metadata": {},
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"outputs": [],
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"outputs": [
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{
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"data": {
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"text/plain": [
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"NodeCollection(parent = \"MD_workgraph\", nodes = [\"graph_inputs\", \"graph_outputs\", \"graph_ctx\", \"md_calc\", \"descriptors_calc\", \"split_data\"])"
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]
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},
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"execution_count": 17,
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"metadata": {},
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"output_type": "execute_result"
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}
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],
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"source": [
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"wg.tasks"
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]
@@ -224,10 +270,124 @@
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},
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{
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"cell_type": "code",
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"execution_count": null,
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"execution_count": 22,
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"id": "06aa6a12",
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"metadata": {},
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"outputs": [
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{
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"data": {
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"text/plain": [
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"dict_keys(['_attrs', 'remote_folder', 'remote_stash', 'retrieved', 'std_output', 'log_output', 'results_dict', 'summary', 'stats_file', 'traj_file', 'traj_output', 'final_structure'])"
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]
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},
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"execution_count": 22,
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"metadata": {},
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"output_type": "execute_result"
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}
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],
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"source": [
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"mdCalc.get_description()[\"spec\"][\"outputs\"].keys()"
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]
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},
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{
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"cell_type": "code",
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"execution_count": 40,
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"id": "f541d398",
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"metadata": {},
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"outputs": [
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{
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"name": "stdout",
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"output_type": "stream",
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"text": [
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"SocketAny(name='traj_output', value=None)\n"
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]
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},
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{
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"ename": "GraphDeferredIllegalOperationError",
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"evalue": "Illegal operation on a future value (Socket): boolean evaluation\nSocket: result of node 'op_eq'\n\nFix:\nYou used a future in a boolean context (if/while/assert/and/or).\nWrap logic in a nested @node.graph.\n\nGeneral guidance:\n • Wrap logic in a nested @node.graph.\n • Or use the WorkGraph If zone for branching on predicates.\n • Or for loops, use the While zone or Map zone.",
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"output_type": "error",
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"traceback": [
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"\u001b[31m---------------------------------------------------------------------------\u001b[39m",
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"\u001b[31mGraphDeferredIllegalOperationError\u001b[39m Traceback (most recent call last)",
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"\u001b[36mCell\u001b[39m\u001b[36m \u001b[39m\u001b[32mIn[40]\u001b[39m\u001b[32m, line 3\u001b[39m\n\u001b[32m 1\u001b[39m trajectory = md_calc.outputs.traj_output\n\u001b[32m 2\u001b[39m \u001b[38;5;28mprint\u001b[39m(trajectory)\n\u001b[32m----> \u001b[39m\u001b[32m3\u001b[39m output= StructureData(ase=\u001b[43mread\u001b[49m\u001b[43m(\u001b[49m\u001b[43mtrajectory\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mindex\u001b[49m\u001b[43m=\u001b[49m\u001b[32;43m1\u001b[39;49m\u001b[43m)\u001b[49m)\n\u001b[32m 4\u001b[39m \u001b[38;5;28mprint\u001b[39m(output)\n",
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"\u001b[36mFile \u001b[39m\u001b[32m~/aiida-mlip/.venv/lib/python3.12/site-packages/ase/io/formats.py:776\u001b[39m, in \u001b[36mread\u001b[39m\u001b[34m(filename, index, format, parallel, do_not_split_by_at_sign, **kwargs)\u001b[39m\n\u001b[32m 774\u001b[39m \u001b[38;5;28;01mif\u001b[39;00m \u001b[38;5;28misinstance\u001b[39m(filename, PurePath):\n\u001b[32m 775\u001b[39m filename = \u001b[38;5;28mstr\u001b[39m(filename)\n\u001b[32m--> \u001b[39m\u001b[32m776\u001b[39m \u001b[38;5;28;01mif\u001b[39;00m filename == \u001b[33m'\u001b[39m\u001b[33m-\u001b[39m\u001b[33m'\u001b[39m:\n\u001b[32m 777\u001b[39m filename = sys.stdin\n\u001b[32m 778\u001b[39m \u001b[38;5;28;01mif\u001b[39;00m \u001b[38;5;28misinstance\u001b[39m(index, \u001b[38;5;28mstr\u001b[39m):\n",
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"\u001b[36mFile \u001b[39m\u001b[32m~/aiida-mlip/.venv/lib/python3.12/site-packages/node_graph/socket.py:266\u001b[39m, in \u001b[36mOperatorSocketMixin.__bool__\u001b[39m\u001b[34m(self)\u001b[39m\n\u001b[32m 265\u001b[39m \u001b[38;5;28;01mdef\u001b[39;00m\u001b[38;5;250m \u001b[39m\u001b[34m__bool__\u001b[39m(\u001b[38;5;28mself\u001b[39m):\n\u001b[32m--> \u001b[39m\u001b[32m266\u001b[39m \u001b[43m_raise_illegal\u001b[49m\u001b[43m(\u001b[49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[33;43m\"\u001b[39;49m\u001b[33;43mboolean evaluation\u001b[39;49m\u001b[33;43m\"\u001b[39;49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43m_tip_bool\u001b[49m\u001b[43m(\u001b[49m\u001b[43m)\u001b[49m\u001b[43m)\u001b[49m\n",
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"\u001b[36mFile \u001b[39m\u001b[32m~/aiida-mlip/.venv/lib/python3.12/site-packages/node_graph/socket.py:104\u001b[39m, in \u001b[36m_raise_illegal\u001b[39m\u001b[34m(sock, what, tips)\u001b[39m\n\u001b[32m 99\u001b[39m msg = (\n\u001b[32m 100\u001b[39m \u001b[33mf\u001b[39m\u001b[33m\"\u001b[39m\u001b[33mIllegal operation on a future value (Socket): \u001b[39m\u001b[38;5;132;01m{\u001b[39;00mwhat\u001b[38;5;132;01m}\u001b[39;00m\u001b[38;5;130;01m\\n\u001b[39;00m\u001b[33m\"\u001b[39m\n\u001b[32m 101\u001b[39m \u001b[33mf\u001b[39m\u001b[33m\"\u001b[39m\u001b[33mSocket: \u001b[39m\u001b[38;5;132;01m{\u001b[39;00msocket_name\u001b[38;5;132;01m}\u001b[39;00m\u001b[33m of node \u001b[39m\u001b[33m'\u001b[39m\u001b[38;5;132;01m{\u001b[39;00mnode_name\u001b[38;5;132;01m}\u001b[39;00m\u001b[33m'\u001b[39m\u001b[33m\"\u001b[39m\n\u001b[32m 102\u001b[39m )\n\u001b[32m 103\u001b[39m msg += \u001b[33m\"\u001b[39m\u001b[38;5;130;01m\\n\u001b[39;00m\u001b[38;5;130;01m\\n\u001b[39;00m\u001b[33mFix:\u001b[39m\u001b[38;5;130;01m\\n\u001b[39;00m\u001b[33m\"\u001b[39m + \u001b[33m\"\u001b[39m\u001b[38;5;130;01m\\n\u001b[39;00m\u001b[33m\"\u001b[39m.join(tips + [\u001b[33m\"\u001b[39m\u001b[33m\"\u001b[39m] + common)\n\u001b[32m--> \u001b[39m\u001b[32m104\u001b[39m \u001b[38;5;28;01mraise\u001b[39;00m GraphDeferredIllegalOperationError(msg)\n",
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"\u001b[31mGraphDeferredIllegalOperationError\u001b[39m: Illegal operation on a future value (Socket): boolean evaluation\nSocket: result of node 'op_eq'\n\nFix:\nYou used a future in a boolean context (if/while/assert/and/or).\nWrap logic in a nested @node.graph.\n\nGeneral guidance:\n • Wrap logic in a nested @node.graph.\n • Or use the WorkGraph If zone for branching on predicates.\n • Or for loops, use the While zone or Map zone."
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]
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}
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],
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"source": [
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"trajectory = md_calc.outputs.traj_output\n",
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"print(trajectory)\n",
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"output= StructureData(ase=read(trajectory, index=1))\n",
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"print(output)"
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]
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},
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{
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"cell_type": "code",
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"execution_count": 26,
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"id": "bc9180ee",
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"metadata": {},
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"outputs": [
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{
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"name": "stdout",
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"output_type": "stream",
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"text": [
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"outputs of mdCalc: TaskSocketNamespace(name='outputs', sockets=['remote_folder', 'remote_stash', 'retrieved', 'std_output', 'log_output', 'results_dict', 'summary', 'stats_file', 'traj_file', 'traj_output', 'final_structure', '_outputs', '_wait'])\n"
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]
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}
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],
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"source": [
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"print('outputs of mdCalc:', md_calc.outputs)"
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]
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},
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{
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"cell_type": "code",
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"execution_count": 29,
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"id": "74a8a0f9",
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"metadata": {},
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"outputs": [
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{
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"ename": "AttributeError",
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"evalue": "'SocketAny' object has no attribute 'open'",
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"output_type": "error",
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"traceback": [
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"\u001b[31m---------------------------------------------------------------------------\u001b[39m",
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"\u001b[31mAttributeError\u001b[39m Traceback (most recent call last)",
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"\u001b[36mCell\u001b[39m\u001b[36m \u001b[39m\u001b[32mIn[29]\u001b[39m\u001b[32m, line 2\u001b[39m\n\u001b[32m 1\u001b[39m \u001b[38;5;66;03m# read the trajectory data with iread\u001b[39;00m\n\u001b[32m----> \u001b[39m\u001b[32m2\u001b[39m \u001b[38;5;28;01mwith\u001b[39;00m \u001b[43mmd_calc\u001b[49m\u001b[43m.\u001b[49m\u001b[43moutputs\u001b[49m\u001b[43m.\u001b[49m\u001b[43mtraj_output\u001b[49m\u001b[43m.\u001b[49m\u001b[43mopen\u001b[49m(mode=\u001b[33m\"\u001b[39m\u001b[33mr\u001b[39m\u001b[33m\"\u001b[39m) \u001b[38;5;28;01mas\u001b[39;00m traj_file:\n\u001b[32m 3\u001b[39m traj = \u001b[38;5;28mlist\u001b[39m(iread(traj_file, \u001b[38;5;28mformat\u001b[39m=\u001b[33m\"\u001b[39m\u001b[33mextxyz\u001b[39m\u001b[33m\"\u001b[39m)) \n\u001b[32m 4\u001b[39m \u001b[38;5;28mprint\u001b[39m(\u001b[33mf\u001b[39m\u001b[33m\"\u001b[39m\u001b[33mNumber of frames in trajectory: \u001b[39m\u001b[38;5;132;01m{\u001b[39;00m\u001b[38;5;28mlen\u001b[39m(traj)\u001b[38;5;132;01m}\u001b[39;00m\u001b[33m\"\u001b[39m)\n",
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"\u001b[31mAttributeError\u001b[39m: 'SocketAny' object has no attribute 'open'"
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]
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}
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],
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"source": [
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"# read the trajectory data with iread\n",
365+
"with md_calc.outputs.traj_output.open(mode=\"r\") as traj_file:\n",
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" traj = list(iread(traj_file, format=\"extxyz\")) \n",
367+
"print(f\"Number of frames in trajectory: {len(traj)}\")"
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]
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},
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{
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"cell_type": "code",
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"execution_count": 51,
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"id": "27bfe04a",
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"metadata": {},
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"outputs": [],
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"outputs": [
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{
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"ename": "GraphDeferredIllegalOperationError",
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"evalue": "Illegal operation on a future value (Socket): boolean evaluation\nSocket: result of node 'op_eq'\n\nFix:\nYou used a future in a boolean context (if/while/assert/and/or).\nWrap logic in a nested @node.graph.\n\nGeneral guidance:\n • Wrap logic in a nested @node.graph.\n • Or use the WorkGraph If zone for branching on predicates.\n • Or for loops, use the While zone or Map zone.",
379+
"output_type": "error",
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"traceback": [
381+
"\u001b[31m---------------------------------------------------------------------------\u001b[39m",
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"\u001b[31mGraphDeferredIllegalOperationError\u001b[39m Traceback (most recent call last)",
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"\u001b[36mCell\u001b[39m\u001b[36m \u001b[39m\u001b[32mIn[51]\u001b[39m\u001b[32m, line 17\u001b[39m\n\u001b[32m 13\u001b[39m \u001b[38;5;66;03m# output=StructureData(ase=read(trajectory, index=\":\"))\u001b[39;00m\n\u001b[32m 14\u001b[39m \u001b[38;5;66;03m# for i in enumerate(output):\u001b[39;00m\n\u001b[32m 16\u001b[39m \u001b[38;5;28;01mfor\u001b[39;00m i \u001b[38;5;129;01min\u001b[39;00m \u001b[38;5;28mrange\u001b[39m(\u001b[32m1\u001b[39m):\n\u001b[32m---> \u001b[39m\u001b[32m17\u001b[39m output=StructureData(ase=\u001b[43mread\u001b[49m\u001b[43m(\u001b[49m\u001b[43mtrajectory\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mindex\u001b[49m\u001b[43m=\u001b[49m\u001b[43mi\u001b[49m\u001b[43m)\u001b[49m)\n\u001b[32m 18\u001b[39m \u001b[38;5;66;03m# Descriptors on intermediate structures\u001b[39;00m\n\u001b[32m 19\u001b[39m desc_task = wg.add_task(\n\u001b[32m 20\u001b[39m descriptorsCalc,\n\u001b[32m 21\u001b[39m name=\u001b[33mf\u001b[39m\u001b[33m\"\u001b[39m\u001b[33mdescriptors_\u001b[39m\u001b[38;5;132;01m{\u001b[39;00mi\u001b[38;5;132;01m}\u001b[39;00m\u001b[33m\"\u001b[39m,\n\u001b[32m (...)\u001b[39m\u001b[32m 30\u001b[39m \n\u001b[32m 31\u001b[39m )\n",
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"\u001b[36mFile \u001b[39m\u001b[32m~/aiida-mlip/.venv/lib/python3.12/site-packages/ase/io/formats.py:776\u001b[39m, in \u001b[36mread\u001b[39m\u001b[34m(filename, index, format, parallel, do_not_split_by_at_sign, **kwargs)\u001b[39m\n\u001b[32m 774\u001b[39m \u001b[38;5;28;01mif\u001b[39;00m \u001b[38;5;28misinstance\u001b[39m(filename, PurePath):\n\u001b[32m 775\u001b[39m filename = \u001b[38;5;28mstr\u001b[39m(filename)\n\u001b[32m--> \u001b[39m\u001b[32m776\u001b[39m \u001b[38;5;28;01mif\u001b[39;00m filename == \u001b[33m'\u001b[39m\u001b[33m-\u001b[39m\u001b[33m'\u001b[39m:\n\u001b[32m 777\u001b[39m filename = sys.stdin\n\u001b[32m 778\u001b[39m \u001b[38;5;28;01mif\u001b[39;00m \u001b[38;5;28misinstance\u001b[39m(index, \u001b[38;5;28mstr\u001b[39m):\n",
385+
"\u001b[36mFile \u001b[39m\u001b[32m~/aiida-mlip/.venv/lib/python3.12/site-packages/node_graph/socket.py:266\u001b[39m, in \u001b[36mOperatorSocketMixin.__bool__\u001b[39m\u001b[34m(self)\u001b[39m\n\u001b[32m 265\u001b[39m \u001b[38;5;28;01mdef\u001b[39;00m\u001b[38;5;250m \u001b[39m\u001b[34m__bool__\u001b[39m(\u001b[38;5;28mself\u001b[39m):\n\u001b[32m--> \u001b[39m\u001b[32m266\u001b[39m \u001b[43m_raise_illegal\u001b[49m\u001b[43m(\u001b[49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[33;43m\"\u001b[39;49m\u001b[33;43mboolean evaluation\u001b[39;49m\u001b[33;43m\"\u001b[39;49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43m_tip_bool\u001b[49m\u001b[43m(\u001b[49m\u001b[43m)\u001b[49m\u001b[43m)\u001b[49m\n",
386+
"\u001b[36mFile \u001b[39m\u001b[32m~/aiida-mlip/.venv/lib/python3.12/site-packages/node_graph/socket.py:104\u001b[39m, in \u001b[36m_raise_illegal\u001b[39m\u001b[34m(sock, what, tips)\u001b[39m\n\u001b[32m 99\u001b[39m msg = (\n\u001b[32m 100\u001b[39m \u001b[33mf\u001b[39m\u001b[33m\"\u001b[39m\u001b[33mIllegal operation on a future value (Socket): \u001b[39m\u001b[38;5;132;01m{\u001b[39;00mwhat\u001b[38;5;132;01m}\u001b[39;00m\u001b[38;5;130;01m\\n\u001b[39;00m\u001b[33m\"\u001b[39m\n\u001b[32m 101\u001b[39m \u001b[33mf\u001b[39m\u001b[33m\"\u001b[39m\u001b[33mSocket: \u001b[39m\u001b[38;5;132;01m{\u001b[39;00msocket_name\u001b[38;5;132;01m}\u001b[39;00m\u001b[33m of node \u001b[39m\u001b[33m'\u001b[39m\u001b[38;5;132;01m{\u001b[39;00mnode_name\u001b[38;5;132;01m}\u001b[39;00m\u001b[33m'\u001b[39m\u001b[33m\"\u001b[39m\n\u001b[32m 102\u001b[39m )\n\u001b[32m 103\u001b[39m msg += \u001b[33m\"\u001b[39m\u001b[38;5;130;01m\\n\u001b[39;00m\u001b[38;5;130;01m\\n\u001b[39;00m\u001b[33mFix:\u001b[39m\u001b[38;5;130;01m\\n\u001b[39;00m\u001b[33m\"\u001b[39m + \u001b[33m\"\u001b[39m\u001b[38;5;130;01m\\n\u001b[39;00m\u001b[33m\"\u001b[39m.join(tips + [\u001b[33m\"\u001b[39m\u001b[33m\"\u001b[39m] + common)\n\u001b[32m--> \u001b[39m\u001b[32m104\u001b[39m \u001b[38;5;28;01mraise\u001b[39;00m GraphDeferredIllegalOperationError(msg)\n",
387+
"\u001b[31mGraphDeferredIllegalOperationError\u001b[39m: Illegal operation on a future value (Socket): boolean evaluation\nSocket: result of node 'op_eq'\n\nFix:\nYou used a future in a boolean context (if/while/assert/and/or).\nWrap logic in a nested @node.graph.\n\nGeneral guidance:\n • Wrap logic in a nested @node.graph.\n • Or use the WorkGraph If zone for branching on predicates.\n • Or for loops, use the While zone or Map zone."
388+
]
389+
}
390+
],
231391
"source": [
232392
"from aiida_workgraph import WorkGraph\n",
233393
"\n",
@@ -239,30 +399,66 @@
239399
" name=\"md\",\n",
240400
" **inputs\n",
241401
" )\n",
242-
" \n",
402+
" trajectory = md_task.outputs.traj_output\n",
403+
" \n",
404+
" # output=StructureData(ase=read(trajectory, index=\":\"))\n",
405+
" # for i in enumerate(output):\n",
406+
"\n",
407+
" for i in range(1):\n",
408+
" output=StructureData(ase=read(trajectory, index=i))\n",
409+
" # Descriptors on intermediate structures\n",
410+
" desc_task = wg.add_task(\n",
411+
" descriptorsCalc,\n",
412+
" name=f\"descriptors_{i}\",\n",
413+
" code=inputs['code'],\n",
414+
" model=inputs['model'],\n",
415+
" arch=inputs['arch'],\n",
416+
" device=inputs['device'],\n",
417+
" metadata=inputs['metadata'],\n",
418+
" calc_per_element=Bool(True),\n",
419+
" struct=md_task.outputs.final_structure,\n",
420+
" trajectory_data=output,\n",
421+
" \n",
422+
" )\n",
423+
" # # Descriptors on final structure\n",
243424
" \n",
244-
" # Descriptors on final structure\n",
245-
" desc_task = wg.add_task(\n",
246-
" descriptorsCalc,\n",
247-
" name=\"descriptors\",\n",
248-
" code=inputs['code'],\n",
249-
" model=inputs['model'],\n",
250-
" arch=inputs['arch'],\n",
251-
" device=inputs['device'],\n",
252-
" metadata=inputs['metadata'],\n",
253-
" calc_per_element=Bool(True),\n",
254-
" struct=md_task.outputs.final_structure\n",
255-
" )\n",
425+
" # desc_task = wg.add_task(\n",
426+
" # descriptorsCalc,\n",
427+
" # name=\"descriptors\",\n",
428+
" # code=inputs['code'],\n",
429+
" # model=inputs['model'],\n",
430+
" # arch=inputs['arch'],\n",
431+
" # device=inputs['device'],\n",
432+
" # metadata=inputs['metadata'],\n",
433+
" # calc_per_element=Bool(True),\n",
434+
" # struct=md_task.outputs.final_structure,\n",
435+
" # )\n",
256436
"\n",
257437
"wg.run()"
258438
]
259439
},
260440
{
261441
"cell_type": "code",
262-
"execution_count": null,
442+
"execution_count": 52,
263443
"id": "c3069b29",
264444
"metadata": {},
265-
"outputs": [],
445+
"outputs": [
446+
{
447+
"data": {
448+
"application/vnd.jupyter.widget-view+json": {
449+
"model_id": "46ad262faf0e42cdbc843cdfc79c7e89",
450+
"version_major": 2,
451+
"version_minor": 1
452+
},
453+
"text/plain": [
454+
"NodeGraphWidget(settings={'minimap': True}, style={'width': '90%', 'height': '600px'}, value={'name': 'MD_Simp…"
455+
]
456+
},
457+
"execution_count": 52,
458+
"metadata": {},
459+
"output_type": "execute_result"
460+
}
461+
],
266462
"source": [
267463
"wg"
268464
]

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