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superstar54 committed Dec 5, 2024
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2 changes: 1 addition & 1 deletion docs/source/howto/html/test_use_calcjob.html
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const { RenderUtils } = ReteRenderUtils;
const styled = window.styled;

const nodegraphData = {"name": "test_use_calcjob", "uuid": "58a1dc38-b2f7-11ef-ad43-906584de3e5b", "state": "CREATED", "nodes": {"add1": {"label": "add1", "node_type": "CALCJOB", "inputs": [{"name": "x", "identifier": "workgraph.any"}, {"name": "y", "identifier": "workgraph.any"}], "properties": {"metadata": {"identifier": "workgraph.any", "value": null}, "metadata.store_provenance": {"identifier": "workgraph.bool", "value": null}, "metadata.description": {"identifier": "workgraph.any", "value": null}, "metadata.label": {"identifier": "workgraph.any", "value": null}, "metadata.call_link_label": {"identifier": "workgraph.string", "value": null}, "metadata.disable_cache": {"identifier": "workgraph.any", "value": null}, "metadata.dry_run": {"identifier": "workgraph.bool", "value": null}, "metadata.computer": {"identifier": "workgraph.any", "value": null}, "metadata.options": {"identifier": "workgraph.any", "value": null}, "metadata.options.input_filename": {"identifier": "workgraph.any", "value": null}, "metadata.options.output_filename": {"identifier": "workgraph.any", "value": null}, "metadata.options.submit_script_filename": {"identifier": "workgraph.string", "value": null}, "metadata.options.scheduler_stdout": {"identifier": "workgraph.string", "value": null}, "metadata.options.scheduler_stderr": {"identifier": "workgraph.string", "value": null}, "metadata.options.resources": {"identifier": "workgraph.any", "value": null}, "metadata.options.max_wallclock_seconds": {"identifier": "workgraph.any", "value": null}, "metadata.options.custom_scheduler_commands": {"identifier": "workgraph.string", "value": null}, "metadata.options.queue_name": {"identifier": "workgraph.any", "value": null}, "metadata.options.rerunnable": {"identifier": "workgraph.any", "value": null}, "metadata.options.account": {"identifier": "workgraph.any", "value": null}, "metadata.options.qos": {"identifier": "workgraph.any", "value": null}, "metadata.options.withmpi": {"identifier": "workgraph.any", "value": null}, "metadata.options.mpirun_extra_params": {"identifier": "workgraph.any", "value": null}, "metadata.options.import_sys_environment": {"identifier": "workgraph.bool", "value": null}, "metadata.options.environment_variables": {"identifier": "workgraph.any", "value": null}, "metadata.options.environment_variables_double_quotes": {"identifier": "workgraph.bool", "value": null}, "metadata.options.priority": {"identifier": "workgraph.any", "value": null}, "metadata.options.max_memory_kb": {"identifier": "workgraph.any", "value": null}, "metadata.options.prepend_text": {"identifier": "workgraph.string", "value": null}, "metadata.options.append_text": {"identifier": "workgraph.string", "value": null}, "metadata.options.parser_name": {"identifier": "workgraph.any", "value": null}, "metadata.options.additional_retrieve_list": {"identifier": "workgraph.any", "value": null}, "metadata.options.stash": {"identifier": "workgraph.any", "value": null}, "metadata.options.stash.target_base": {"identifier": "workgraph.any", "value": null}, "metadata.options.stash.source_list": {"identifier": "workgraph.any", "value": null}, "metadata.options.stash.stash_mode": {"identifier": "workgraph.any", "value": null}, "metadata.options.sleep": {"identifier": "workgraph.any", "value": null}, "code": {"identifier": "workgraph.any", "value": null}, "monitors": {"identifier": "workgraph.any", "value": null}, "remote_folder": {"identifier": "workgraph.any", "value": null}, "x": {"identifier": "workgraph.any", "value": null}, "y": {"identifier": "workgraph.any", "value": null}, "_wait": {"identifier": "workgraph.any", "value": null}}, "outputs": [{"name": "sum"}], "position": [30, 30], "children": []}, "add2": {"label": "add2", "node_type": "CALCJOB", "inputs": [{"name": "x", "identifier": "workgraph.any"}, {"name": "y", "identifier": "workgraph.any"}, {"name": "x"}], "properties": {"metadata": {"identifier": "workgraph.any", "value": null}, "metadata.store_provenance": {"identifier": "workgraph.bool", "value": null}, "metadata.description": {"identifier": "workgraph.any", "value": null}, "metadata.label": {"identifier": "workgraph.any", "value": null}, "metadata.call_link_label": {"identifier": "workgraph.string", "value": null}, "metadata.disable_cache": {"identifier": "workgraph.any", "value": null}, "metadata.dry_run": {"identifier": "workgraph.bool", "value": null}, "metadata.computer": {"identifier": "workgraph.any", "value": null}, "metadata.options": {"identifier": "workgraph.any", "value": null}, "metadata.options.input_filename": {"identifier": "workgraph.any", "value": null}, "metadata.options.output_filename": {"identifier": "workgraph.any", "value": null}, "metadata.options.submit_script_filename": {"identifier": "workgraph.string", "value": null}, "metadata.options.scheduler_stdout": {"identifier": "workgraph.string", "value": null}, "metadata.options.scheduler_stderr": {"identifier": "workgraph.string", "value": null}, "metadata.options.resources": {"identifier": "workgraph.any", "value": null}, "metadata.options.max_wallclock_seconds": {"identifier": "workgraph.any", "value": null}, "metadata.options.custom_scheduler_commands": {"identifier": "workgraph.string", "value": null}, "metadata.options.queue_name": {"identifier": "workgraph.any", "value": null}, "metadata.options.rerunnable": {"identifier": "workgraph.any", "value": null}, "metadata.options.account": {"identifier": "workgraph.any", "value": null}, "metadata.options.qos": {"identifier": "workgraph.any", "value": null}, "metadata.options.withmpi": {"identifier": "workgraph.any", "value": null}, "metadata.options.mpirun_extra_params": {"identifier": "workgraph.any", "value": null}, "metadata.options.import_sys_environment": {"identifier": "workgraph.bool", "value": null}, "metadata.options.environment_variables": {"identifier": "workgraph.any", "value": null}, "metadata.options.environment_variables_double_quotes": {"identifier": "workgraph.bool", "value": null}, "metadata.options.priority": {"identifier": "workgraph.any", "value": null}, "metadata.options.max_memory_kb": {"identifier": "workgraph.any", "value": null}, "metadata.options.prepend_text": {"identifier": "workgraph.string", "value": null}, "metadata.options.append_text": {"identifier": "workgraph.string", "value": null}, "metadata.options.parser_name": {"identifier": "workgraph.any", "value": null}, "metadata.options.additional_retrieve_list": {"identifier": "workgraph.any", "value": null}, "metadata.options.stash": {"identifier": "workgraph.any", "value": null}, "metadata.options.stash.target_base": {"identifier": "workgraph.any", "value": null}, "metadata.options.stash.source_list": {"identifier": "workgraph.any", "value": null}, "metadata.options.stash.stash_mode": {"identifier": "workgraph.any", "value": null}, "metadata.options.sleep": {"identifier": "workgraph.any", "value": null}, "code": {"identifier": "workgraph.any", "value": null}, "monitors": {"identifier": "workgraph.any", "value": null}, "remote_folder": {"identifier": "workgraph.any", "value": null}, "x": {"identifier": "workgraph.any", "value": null}, "y": {"identifier": "workgraph.any", "value": null}, "_wait": {"identifier": "workgraph.any", "value": null}}, "outputs": [], "position": [60, 60], "children": []}}, "links": [{"from_socket": "sum", "from_node": "add1", "to_socket": "x", "to_node": "add2", "state": false}]}
const nodegraphData = {"name": "test_use_calcjob", "uuid": "8bc77c88-b2f9-11ef-ad43-906584de3e5b", "state": "CREATED", "nodes": {"add1": {"label": "add1", "node_type": "CALCJOB", "inputs": [{"name": "x", "identifier": "workgraph.any"}, {"name": "y", "identifier": "workgraph.any"}], "properties": {"metadata": {"identifier": "workgraph.any", "value": null}, "metadata.store_provenance": {"identifier": "workgraph.bool", "value": null}, "metadata.description": {"identifier": "workgraph.any", "value": null}, "metadata.label": {"identifier": "workgraph.any", "value": null}, "metadata.call_link_label": {"identifier": "workgraph.string", "value": null}, "metadata.disable_cache": {"identifier": "workgraph.any", "value": null}, "metadata.dry_run": {"identifier": "workgraph.bool", "value": null}, "metadata.computer": {"identifier": "workgraph.any", "value": null}, "metadata.options": {"identifier": "workgraph.any", "value": null}, "metadata.options.input_filename": {"identifier": "workgraph.any", "value": null}, "metadata.options.output_filename": {"identifier": "workgraph.any", "value": null}, "metadata.options.submit_script_filename": {"identifier": "workgraph.string", "value": null}, "metadata.options.scheduler_stdout": {"identifier": "workgraph.string", "value": null}, "metadata.options.scheduler_stderr": {"identifier": "workgraph.string", "value": null}, "metadata.options.resources": {"identifier": "workgraph.any", "value": null}, "metadata.options.max_wallclock_seconds": {"identifier": "workgraph.any", "value": null}, "metadata.options.custom_scheduler_commands": {"identifier": "workgraph.string", "value": null}, "metadata.options.queue_name": {"identifier": "workgraph.any", "value": null}, "metadata.options.rerunnable": {"identifier": "workgraph.any", "value": null}, "metadata.options.account": {"identifier": "workgraph.any", "value": null}, "metadata.options.qos": {"identifier": "workgraph.any", "value": null}, "metadata.options.withmpi": {"identifier": "workgraph.any", "value": null}, "metadata.options.mpirun_extra_params": {"identifier": "workgraph.any", "value": null}, "metadata.options.import_sys_environment": {"identifier": "workgraph.bool", "value": null}, "metadata.options.environment_variables": {"identifier": "workgraph.any", "value": null}, "metadata.options.environment_variables_double_quotes": {"identifier": "workgraph.bool", "value": null}, "metadata.options.priority": {"identifier": "workgraph.any", "value": null}, "metadata.options.max_memory_kb": {"identifier": "workgraph.any", "value": null}, "metadata.options.prepend_text": {"identifier": "workgraph.string", "value": null}, "metadata.options.append_text": {"identifier": "workgraph.string", "value": null}, "metadata.options.parser_name": {"identifier": "workgraph.any", "value": null}, "metadata.options.additional_retrieve_list": {"identifier": "workgraph.any", "value": null}, "metadata.options.stash": {"identifier": "workgraph.any", "value": null}, "metadata.options.stash.target_base": {"identifier": "workgraph.any", "value": null}, "metadata.options.stash.source_list": {"identifier": "workgraph.any", "value": null}, "metadata.options.stash.stash_mode": {"identifier": "workgraph.any", "value": null}, "metadata.options.sleep": {"identifier": "workgraph.any", "value": null}, "code": {"identifier": "workgraph.any", "value": null}, "monitors": {"identifier": "workgraph.any", "value": null}, "remote_folder": {"identifier": "workgraph.any", "value": null}, "x": {"identifier": "workgraph.any", "value": null}, "y": {"identifier": "workgraph.any", "value": null}, "_wait": {"identifier": "workgraph.any", "value": null}}, "outputs": [{"name": "sum"}], "position": [30, 30], "children": []}, "add2": {"label": "add2", "node_type": "CALCJOB", "inputs": [{"name": "x", "identifier": "workgraph.any"}, {"name": "y", "identifier": "workgraph.any"}, {"name": "x"}], "properties": {"metadata": {"identifier": "workgraph.any", "value": null}, "metadata.store_provenance": {"identifier": "workgraph.bool", "value": null}, "metadata.description": {"identifier": "workgraph.any", "value": null}, "metadata.label": {"identifier": "workgraph.any", "value": null}, "metadata.call_link_label": {"identifier": "workgraph.string", "value": null}, "metadata.disable_cache": {"identifier": "workgraph.any", "value": null}, "metadata.dry_run": {"identifier": "workgraph.bool", "value": null}, "metadata.computer": {"identifier": "workgraph.any", "value": null}, "metadata.options": {"identifier": "workgraph.any", "value": null}, "metadata.options.input_filename": {"identifier": "workgraph.any", "value": null}, "metadata.options.output_filename": {"identifier": "workgraph.any", "value": null}, "metadata.options.submit_script_filename": {"identifier": "workgraph.string", "value": null}, "metadata.options.scheduler_stdout": {"identifier": "workgraph.string", "value": null}, "metadata.options.scheduler_stderr": {"identifier": "workgraph.string", "value": null}, "metadata.options.resources": {"identifier": "workgraph.any", "value": null}, "metadata.options.max_wallclock_seconds": {"identifier": "workgraph.any", "value": null}, "metadata.options.custom_scheduler_commands": {"identifier": "workgraph.string", "value": null}, "metadata.options.queue_name": {"identifier": "workgraph.any", "value": null}, "metadata.options.rerunnable": {"identifier": "workgraph.any", "value": null}, "metadata.options.account": {"identifier": "workgraph.any", "value": null}, "metadata.options.qos": {"identifier": "workgraph.any", "value": null}, "metadata.options.withmpi": {"identifier": "workgraph.any", "value": null}, "metadata.options.mpirun_extra_params": {"identifier": "workgraph.any", "value": null}, "metadata.options.import_sys_environment": {"identifier": "workgraph.bool", "value": null}, "metadata.options.environment_variables": {"identifier": "workgraph.any", "value": null}, "metadata.options.environment_variables_double_quotes": {"identifier": "workgraph.bool", "value": null}, "metadata.options.priority": {"identifier": "workgraph.any", "value": null}, "metadata.options.max_memory_kb": {"identifier": "workgraph.any", "value": null}, "metadata.options.prepend_text": {"identifier": "workgraph.string", "value": null}, "metadata.options.append_text": {"identifier": "workgraph.string", "value": null}, "metadata.options.parser_name": {"identifier": "workgraph.any", "value": null}, "metadata.options.additional_retrieve_list": {"identifier": "workgraph.any", "value": null}, "metadata.options.stash": {"identifier": "workgraph.any", "value": null}, "metadata.options.stash.target_base": {"identifier": "workgraph.any", "value": null}, "metadata.options.stash.source_list": {"identifier": "workgraph.any", "value": null}, "metadata.options.stash.stash_mode": {"identifier": "workgraph.any", "value": null}, "metadata.options.sleep": {"identifier": "workgraph.any", "value": null}, "code": {"identifier": "workgraph.any", "value": null}, "monitors": {"identifier": "workgraph.any", "value": null}, "remote_folder": {"identifier": "workgraph.any", "value": null}, "x": {"identifier": "workgraph.any", "value": null}, "y": {"identifier": "workgraph.any", "value": null}, "_wait": {"identifier": "workgraph.any", "value": null}}, "outputs": [], "position": [60, 60], "children": []}}, "links": [{"from_socket": "sum", "from_node": "add1", "to_socket": "x", "to_node": "add2", "state": false}]}

// Define Schemes to use in vanilla JS
const Schemes = {
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43 changes: 34 additions & 9 deletions docs/source/howto/use_calcjob_workchain.ipynb
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Expand Up @@ -11,7 +11,7 @@
},
{
"cell_type": "code",
"execution_count": 1,
"execution_count": 2,
"id": "a6e0038f",
"metadata": {},
"outputs": [
Expand All @@ -30,10 +30,10 @@
" "
],
"text/plain": [
"<IPython.lib.display.IFrame at 0x7329bd87c650>"
"<IPython.lib.display.IFrame at 0x7329bd9dca90>"
]
},
"execution_count": 1,
"execution_count": 2,
"metadata": {},
"output_type": "execute_result"
}
Expand All @@ -44,8 +44,8 @@
"from aiida.calculations.arithmetic.add import ArithmeticAddCalculation\n",
"\n",
"wg = WorkGraph(\"test_use_calcjob\")\n",
"wg.add_task(ArithmeticAddCalculation, name=\"add1\")\n",
"wg.add_task(ArithmeticAddCalculation, name=\"add2\", x=wg.tasks[\"add1\"].outputs[\"sum\"])\n",
"task1 = wg.add_task(ArithmeticAddCalculation, name=\"add1\")\n",
"task2 = wg.add_task(ArithmeticAddCalculation, name=\"add2\", x=wg.tasks[\"add1\"].outputs[\"sum\"])\n",
"wg.to_html()"
]
},
Expand All @@ -54,8 +54,35 @@
"id": "1781a459",
"metadata": {},
"source": [
"## Set inputs from a process builder\n",
"\n"
"## Set inputs\n",
"One can set the inputs when adding the task, or using the `set` method of the `Task` object."
]
},
{
"cell_type": "code",
"execution_count": 5,
"id": "288327e4",
"metadata": {},
"outputs": [],
"source": [
"from aiida import load_profile\n",
"from aiida.orm import Int\n",
"\n",
"load_profile()\n",
"\n",
"# use set method\n",
"task1.set({\"x\": Int(1), \"y\": Int(2)})\n",
"# set the inputs when adding the task\n",
"task3 = wg.add_task(ArithmeticAddCalculation, name=\"add3\", x=Int(3), y=Int(4))\n"
]
},
{
"cell_type": "markdown",
"id": "ef4ba444",
"metadata": {},
"source": [
"### Use process builder\n",
"One can also set the inputs of the task using the process builder."
]
},
{
Expand All @@ -68,9 +95,7 @@
"\n",
"from aiida.calculations.arithmetic.add import ArithmeticAddCalculation\n",
"from aiida.orm import Int, load_code\n",
"from aiida import load_profile\n",
"\n",
"load_profile()\n",
"\n",
"code = load_code(\"add@localhost\")\n",
"builder = ArithmeticAddCalculation.get_builder()\n",
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