Skip to content
Merged
Show file tree
Hide file tree
Changes from all commits
Commits
File filter

Filter by extension

Filter by extension


Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
4 changes: 3 additions & 1 deletion .github/workflows/jobflow.yml
Original file line number Diff line number Diff line change
Expand Up @@ -25,5 +25,7 @@ jobs:
pip install -e python_workflow_definition
conda install -c conda-forge jupyter papermill
export ESPRESSO_PSEUDO=$(pwd)/espresso/pseudo
papermill universal_simple_to_jobflow.ipynb universal_simple_to_jobflow_out.ipynb -k "python3"
papermill jobflow_to_pyiron_base_simple.ipynb jobflow_to_pyiron_base_simple_out.ipynb -k "python3"
papermill universal_qe_to_jobflow.ipynb universal_qe_to_jobflow_out.ipynb -k "python3"
papermill jobflow_to_pyiron_base.ipynb jobflow_to_pyiron_base_out.ipynb -k "python3"
papermill jobflow_to_pyiron_base_qe.ipynb jobflow_to_pyiron_base_qe_out.ipynb -k "python3"
4 changes: 3 additions & 1 deletion .github/workflows/pyiron.yml
Original file line number Diff line number Diff line change
Expand Up @@ -25,5 +25,7 @@ jobs:
pip install -e python_workflow_definition
conda install -c conda-forge jupyter papermill
export ESPRESSO_PSEUDO=$(pwd)/espresso/pseudo
papermill universal_simple_to_pyiron_base.ipynb universal_simple_to_pyiron_base_out.ipynb -k "python3"
papermill pyiron_base_to_jobflow_simple.ipynb pyiron_base_to_jobflow_simple_out.ipynb -k "python3"
papermill universal_qe_to_pyiron_base.ipynb universal_qe_to_pyiron_base_out.ipynb -k "python3"
papermill pyiron_base_to_jobflow.ipynb pyiron_base_to_jobflow_out.ipynb -k "python3"
papermill pyiron_base_to_jobflow_qe.ipynb pyiron_base_to_jobflow_qe_out.ipynb -k "python3"
File renamed without changes.
1 change: 1 addition & 0 deletions jobflow_to_pyiron_base_simple.ipynb
Original file line number Diff line number Diff line change
@@ -0,0 +1 @@
{"metadata":{"kernelspec":{"display_name":"Python 3 (ipykernel)","language":"python","name":"python3"},"language_info":{"name":"python","version":"3.12.8","mimetype":"text/x-python","codemirror_mode":{"name":"ipython","version":3},"pygments_lexer":"ipython3","nbconvert_exporter":"python","file_extension":".py"}},"nbformat_minor":5,"nbformat":4,"cells":[{"id":"c9e32d6d-5a26-43b3-8455-fae305761a5d","cell_type":"code","source":"import numpy as np","metadata":{"trusted":true},"outputs":[],"execution_count":1},{"id":"000bbd4a-f53c-4eea-9d85-76f0aa2ca10b","cell_type":"code","source":"from jobflow import job, Flow","metadata":{"trusted":true},"outputs":[],"execution_count":2},{"id":"b4a78447-e87c-4fb4-8d17-d9a280eb7254","cell_type":"code","source":"from pyiron_base import Project","metadata":{"trusted":true},"outputs":[],"execution_count":3},{"id":"06c2bd9e-b2ac-4b88-9158-fa37331c3418","cell_type":"code","source":"from python_workflow_definition.jobflow import write_workflow_json","metadata":{"trusted":true},"outputs":[],"execution_count":4},{"id":"fb6dbdaa-8cab-48b2-8307-448003eca3f5","cell_type":"code","source":"from python_workflow_definition.pyiron_base import load_workflow_json","metadata":{"trusted":true},"outputs":[],"execution_count":5},{"id":"fb847d49-7bf9-4839-9b99-c116d1b0e9ee","cell_type":"code","source":"from simple_workflow import (\n add_x_and_y as _add_x_and_y, \n add_x_and_y_and_z as _add_x_and_y_and_z,\n)","metadata":{"trusted":true},"outputs":[],"execution_count":6},{"id":"07598344-0f75-433b-8902-bea21a42088c","cell_type":"code","source":"add_x_and_y = job(_add_x_and_y, data=[\"x\", \"y\", \"z\"])\nadd_x_and_y_and_z = job(_add_x_and_y_and_z)","metadata":{"trusted":true},"outputs":[],"execution_count":7},{"id":"ecef1ed5-a8d3-48c3-9e01-4a40e55c1153","cell_type":"code","source":"obj = add_x_and_y(x=1, y=2)","metadata":{"trusted":true},"outputs":[],"execution_count":8},{"id":"2b88a30a-e26b-4802-89b7-79ca08cc0af9","cell_type":"code","source":"w = add_x_and_y_and_z(x=obj.output.x, y=obj.output.y, z=obj.output.z)","metadata":{"trusted":true},"outputs":[],"execution_count":9},{"id":"a5e5ca63-2906-47c9-bac6-adebf8643cba","cell_type":"code","source":"flow = Flow([obj, w])","metadata":{"trusted":true},"outputs":[],"execution_count":10},{"id":"e464da97-16a1-4772-9a07-0a47f152781d","cell_type":"code","source":"write_workflow_json(flow=flow, file_name=\"workflow_jobflow.json\")","metadata":{"trusted":true},"outputs":[],"execution_count":11},{"id":"bca646b2-0a9a-4271-966a-e5903a8c9031","cell_type":"code","source":"!cat workflow_jobflow.json","metadata":{"trusted":true},"outputs":[{"name":"stdout","output_type":"stream","text":"{\"nodes\": {\"0\": \"simple_workflow.add_x_and_y\", \"1\": \"simple_workflow.add_x_and_y_and_z\", \"2\": 1, \"3\": 2}, \"edges\": [{\"target\": 0, \"targetHandle\": \"x\", \"source\": 2, \"sourceHandle\": null}, {\"target\": 0, \"targetHandle\": \"y\", \"source\": 3, \"sourceHandle\": null}, {\"target\": 1, \"targetHandle\": \"x\", \"source\": 0, \"sourceHandle\": \"x\"}, {\"target\": 1, \"targetHandle\": \"y\", \"source\": 0, \"sourceHandle\": \"y\"}, {\"target\": 1, \"targetHandle\": \"z\", \"source\": 0, \"sourceHandle\": \"z\"}]}"}],"execution_count":12},{"id":"f45684a8-2613-415a-ab0a-5cb2bafaffea","cell_type":"code","source":"pr = Project(\"test\")\npr.remove_jobs(recursive=True, silently=True)","metadata":{"trusted":true},"outputs":[{"output_type":"display_data","data":{"text/plain":"0it [00:00, ?it/s]","application/vnd.jupyter.widget-view+json":{"version_major":2,"version_minor":0,"model_id":"1dc9fa2d8f8044c8977e1ad0669596b5"}},"metadata":{}}],"execution_count":13},{"id":"8f2a621d-b533-4ddd-8bcd-c22db2f922ec","cell_type":"code","source":"delayed_object = load_workflow_json(project=pr, file_name=\"workflow_jobflow.json\")\ndelayed_object.draw()","metadata":{"trusted":true},"outputs":[{"output_type":"display_data","data":{"text/plain":"<IPython.core.display.SVG object>","image/svg+xml":"<svg xmlns=\"http://www.w3.org/2000/svg\" xmlns:xlink=\"http://www.w3.org/1999/xlink\" width=\"2387pt\" height=\"188pt\" viewBox=\"0.00 0.00 2386.99 188.00\">\n<g id=\"graph0\" class=\"graph\" transform=\"scale(1 1) rotate(0) translate(4 184)\">\n<polygon fill=\"white\" stroke=\"none\" points=\"-4,4 -4,-184 2382.99,-184 2382.99,4 -4,4\"/>\n<!-- create_function_job_2c457c823cb47e0ef9ae0df5b2d1fb40 -->\n<g id=\"node1\" class=\"node\">\n<title>create_function_job_2c457c823cb47e0ef9ae0df5b2d1fb40</title>\n<ellipse fill=\"none\" stroke=\"black\" cx=\"1185.39\" cy=\"-18\" rx=\"483.67\" ry=\"18\"/>\n<text text-anchor=\"middle\" x=\"1185.39\" y=\"-13.32\" font-family=\"Times,serif\" font-size=\"14.00\">create_function_job=&lt;pyiron_base.project.delayed.DelayedObject object at 0x7e21ef5bc560&gt;</text>\n</g>\n<!-- x_7bbe883cf8e84e98be86ef51b3b4b3f0 -->\n<g id=\"node2\" class=\"node\">\n<title>x_7bbe883cf8e84e98be86ef51b3b4b3f0</title>\n<ellipse fill=\"none\" stroke=\"black\" cx=\"387.39\" cy=\"-90\" rx=\"387.39\" ry=\"18\"/>\n<text text-anchor=\"middle\" x=\"387.39\" y=\"-85.33\" font-family=\"Times,serif\" font-size=\"14.00\">x=&lt;pyiron_base.project.delayed.DelayedObject object at 0x7e21ef56ffb0&gt;</text>\n</g>\n<!-- x_7bbe883cf8e84e98be86ef51b3b4b3f0&#45;&gt;create_function_job_2c457c823cb47e0ef9ae0df5b2d1fb40 -->\n<g id=\"edge1\" class=\"edge\">\n<title>x_7bbe883cf8e84e98be86ef51b3b4b3f0-&gt;create_function_job_2c457c823cb47e0ef9ae0df5b2d1fb40</title>\n<path fill=\"none\" stroke=\"black\" d=\"M563.5,-73.55C689.83,-62.47 860.05,-47.54 990.46,-36.1\"/>\n<polygon fill=\"black\" stroke=\"black\" points=\"990.6,-39.6 1000.25,-35.24 989.99,-32.63 990.6,-39.6\"/>\n</g>\n<!-- x_1d847da32ecaabf6731c38f798c3d4ce -->\n<g id=\"node3\" class=\"node\">\n<title>x_1d847da32ecaabf6731c38f798c3d4ce</title>\n<ellipse fill=\"none\" stroke=\"black\" cx=\"1144.39\" cy=\"-162\" rx=\"31.74\" ry=\"18\"/>\n<text text-anchor=\"middle\" x=\"1144.39\" y=\"-157.32\" font-family=\"Times,serif\" font-size=\"14.00\">x=1</text>\n</g>\n<!-- x_1d847da32ecaabf6731c38f798c3d4ce&#45;&gt;x_7bbe883cf8e84e98be86ef51b3b4b3f0 -->\n<g id=\"edge2\" class=\"edge\">\n<title>x_1d847da32ecaabf6731c38f798c3d4ce-&gt;x_7bbe883cf8e84e98be86ef51b3b4b3f0</title>\n<path fill=\"none\" stroke=\"black\" d=\"M1113.31,-158.13C1022.35,-149.72 751.62,-124.68 567.75,-107.68\"/>\n<polygon fill=\"black\" stroke=\"black\" points=\"568.11,-104.2 557.83,-106.76 567.46,-111.17 568.11,-104.2\"/>\n</g>\n<!-- y_8ac62ebe82912d404811d7b4f684816a -->\n<g id=\"node4\" class=\"node\">\n<title>y_8ac62ebe82912d404811d7b4f684816a</title>\n<ellipse fill=\"none\" stroke=\"black\" cx=\"1185.39\" cy=\"-90\" rx=\"392.13\" ry=\"18\"/>\n<text text-anchor=\"middle\" x=\"1185.39\" y=\"-85.33\" font-family=\"Times,serif\" font-size=\"14.00\">y=&lt;pyiron_base.project.delayed.DelayedObject object at 0x7e21ef5bc200&gt;</text>\n</g>\n<!-- x_1d847da32ecaabf6731c38f798c3d4ce&#45;&gt;y_8ac62ebe82912d404811d7b4f684816a -->\n<g id=\"edge3\" class=\"edge\">\n<title>x_1d847da32ecaabf6731c38f798c3d4ce-&gt;y_8ac62ebe82912d404811d7b4f684816a</title>\n<path fill=\"none\" stroke=\"black\" d=\"M1154.11,-144.41C1158.67,-136.62 1164.23,-127.14 1169.39,-118.33\"/>\n<polygon fill=\"black\" stroke=\"black\" points=\"1172.37,-120.15 1174.41,-109.75 1166.33,-116.61 1172.37,-120.15\"/>\n</g>\n<!-- z_5e7b48ebebaa407e4bfec5ab40e64557 -->\n<g id=\"node5\" class=\"node\">\n<title>z_5e7b48ebebaa407e4bfec5ab40e64557</title>\n<ellipse fill=\"none\" stroke=\"black\" cx=\"1987.39\" cy=\"-90\" rx=\"391.6\" ry=\"18\"/>\n<text text-anchor=\"middle\" x=\"1987.39\" y=\"-85.33\" font-family=\"Times,serif\" font-size=\"14.00\">z=&lt;pyiron_base.project.delayed.DelayedObject object at 0x7e21ef5bc170&gt;</text>\n</g>\n<!-- x_1d847da32ecaabf6731c38f798c3d4ce&#45;&gt;z_5e7b48ebebaa407e4bfec5ab40e64557 -->\n<g id=\"edge4\" class=\"edge\">\n<title>x_1d847da32ecaabf6731c38f798c3d4ce-&gt;z_5e7b48ebebaa407e4bfec5ab40e64557</title>\n<path fill=\"none\" stroke=\"black\" d=\"M1167.64,-149.58C1173.02,-147.37 1178.81,-145.33 1184.39,-144 1235.46,-131.83 1503.39,-115.68 1715.92,-104.42\"/>\n<polygon fill=\"black\" stroke=\"black\" points=\"1715.96,-107.92 1725.76,-103.9 1715.59,-100.93 1715.96,-107.92\"/>\n</g>\n<!-- y_8ac62ebe82912d404811d7b4f684816a&#45;&gt;create_function_job_2c457c823cb47e0ef9ae0df5b2d1fb40 -->\n<g id=\"edge8\" class=\"edge\">\n<title>y_8ac62ebe82912d404811d7b4f684816a-&gt;create_function_job_2c457c823cb47e0ef9ae0df5b2d1fb40</title>\n<path fill=\"none\" stroke=\"black\" d=\"M1185.39,-71.7C1185.39,-64.41 1185.39,-55.73 1185.39,-47.54\"/>\n<polygon fill=\"black\" stroke=\"black\" points=\"1188.89,-47.62 1185.39,-37.62 1181.89,-47.62 1188.89,-47.62\"/>\n</g>\n<!-- z_5e7b48ebebaa407e4bfec5ab40e64557&#45;&gt;create_function_job_2c457c823cb47e0ef9ae0df5b2d1fb40 -->\n<g id=\"edge9\" class=\"edge\">\n<title>z_5e7b48ebebaa407e4bfec5ab40e64557-&gt;create_function_job_2c457c823cb47e0ef9ae0df5b2d1fb40</title>\n<path fill=\"none\" stroke=\"black\" d=\"M1809.9,-73.51C1682.91,-62.42 1511.99,-47.51 1381.06,-36.08\"/>\n<polygon fill=\"black\" stroke=\"black\" points=\"1381.49,-32.6 1371.23,-35.22 1380.88,-39.58 1381.49,-32.6\"/>\n</g>\n<!-- y_a9ec4f5f33f0d64e74ed5d9900bceac6 -->\n<g id=\"node6\" class=\"node\">\n<title>y_a9ec4f5f33f0d64e74ed5d9900bceac6</title>\n<ellipse fill=\"none\" stroke=\"black\" cx=\"1225.39\" cy=\"-162\" rx=\"31.74\" ry=\"18\"/>\n<text text-anchor=\"middle\" x=\"1225.39\" y=\"-157.32\" font-family=\"Times,serif\" font-size=\"14.00\">y=2</text>\n</g>\n<!-- y_a9ec4f5f33f0d64e74ed5d9900bceac6&#45;&gt;x_7bbe883cf8e84e98be86ef51b3b4b3f0 -->\n<g id=\"edge5\" class=\"edge\">\n<title>y_a9ec4f5f33f0d64e74ed5d9900bceac6-&gt;x_7bbe883cf8e84e98be86ef51b3b4b3f0</title>\n<path fill=\"none\" stroke=\"black\" d=\"M1202.15,-149.58C1196.76,-147.37 1190.97,-145.33 1185.39,-144 1134.58,-131.88 867.73,-115.7 656.4,-104.41\"/>\n<polygon fill=\"black\" stroke=\"black\" points=\"656.8,-100.93 646.62,-103.89 656.42,-107.92 656.8,-100.93\"/>\n</g>\n<!-- y_a9ec4f5f33f0d64e74ed5d9900bceac6&#45;&gt;y_8ac62ebe82912d404811d7b4f684816a -->\n<g id=\"edge6\" class=\"edge\">\n<title>y_a9ec4f5f33f0d64e74ed5d9900bceac6-&gt;y_8ac62ebe82912d404811d7b4f684816a</title>\n<path fill=\"none\" stroke=\"black\" d=\"M1215.91,-144.41C1211.46,-136.62 1206.04,-127.14 1201.01,-118.33\"/>\n<polygon fill=\"black\" stroke=\"black\" points=\"1204.11,-116.71 1196.11,-109.76 1198.04,-120.18 1204.11,-116.71\"/>\n</g>\n<!-- y_a9ec4f5f33f0d64e74ed5d9900bceac6&#45;&gt;z_5e7b48ebebaa407e4bfec5ab40e64557 -->\n<g id=\"edge7\" class=\"edge\">\n<title>y_a9ec4f5f33f0d64e74ed5d9900bceac6-&gt;z_5e7b48ebebaa407e4bfec5ab40e64557</title>\n<path fill=\"none\" stroke=\"black\" d=\"M1256.68,-158.13C1348.21,-149.72 1620.63,-124.69 1805.7,-107.69\"/>\n<polygon fill=\"black\" stroke=\"black\" points=\"1805.79,-111.2 1815.43,-106.8 1805.15,-104.23 1805.79,-111.2\"/>\n</g>\n</g>\n</svg>"},"metadata":{}}],"execution_count":14},{"id":"cf80267d-c2b0-4236-bf1d-a57596985fc1","cell_type":"code","source":"delayed_object.pull()","metadata":{"trusted":true},"outputs":[{"name":"stdout","output_type":"stream","text":"The job add_x_and_y_68901482a2c5221cc845f828aabebd27 was saved and received the ID: 1\nThe job add_x_and_y_and_z_b671e81aaa4670d81d7eee509650af8d was saved and received the ID: 2\n"},{"execution_count":15,"output_type":"execute_result","data":{"text/plain":"6"},"metadata":{}}],"execution_count":15}]}
File renamed without changes.
Loading
Loading