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jan-janssenjan-janssen
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fix import
1 parent b61ba76 commit b0b97df

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9 files changed

+100
-122
lines changed

9 files changed

+100
-122
lines changed

‎example_workflows/arithmetic/aiida_arithmetic.ipynb‎

Lines changed: 8 additions & 12 deletions
Original file line numberDiff line numberDiff line change
@@ -41,27 +41,23 @@
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"execution_count": 1
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},
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{
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"metadata": {},
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"cell_type": "code",
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"outputs": [],
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"execution_count": null,
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"source": [
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"from example_workflows.arithmetic.arithmetic_workflow import (\n",
49+
"from arithmetic_workflow import (\n",
4750
" get_sum as _get_sum,\n",
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" get_prod_and_div as _get_prod_and_div,\n",
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")"
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],
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"metadata": {
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"trusted": true
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},
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"outputs": [],
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"execution_count": 2
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]
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},
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{
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"metadata": {},
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"cell_type": "code",
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"source": "wg = WorkGraph(\"arithmetic\")",
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"metadata": {
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"trusted": true
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},
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"outputs": [],
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"execution_count": 3
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"execution_count": null,
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"source": "wg = WorkGraph(\"arithmetic\")"
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},
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{
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"cell_type": "code",

‎example_workflows/arithmetic/jobflow_arithmetic.ipynb‎

Lines changed: 9 additions & 13 deletions
Original file line numberDiff line numberDiff line change
@@ -60,29 +60,25 @@
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"execution_count": 2
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},
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{
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"id": "fb847d49-7bf9-4839-9b99-c116d1b0e9ee",
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"metadata": {},
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"cell_type": "code",
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"outputs": [],
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"execution_count": null,
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"source": [
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"from example_workflows.arithmetic.arithmetic_workflow import (\n",
68+
"from arithmetic_workflow import (\n",
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" get_sum as _get_sum,\n",
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" get_prod_and_div as _get_prod_and_div,\n",
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")"
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],
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"metadata": {
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"trusted": true
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},
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"outputs": [],
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"execution_count": 3
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"id": "f9217ce7b093b5fc"
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},
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{
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"id": "8f95244e",
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"metadata": {},
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"cell_type": "code",
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"source": "workflow_json_filename = \"jobflow_simple.json\"",
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"metadata": {
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"trusted": true
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},
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"outputs": [],
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"execution_count": 4
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"execution_count": null,
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"source": "workflow_json_filename = \"jobflow_simple.json\"",
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"id": "1feba0898ee4e361"
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},
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{
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"id": "07598344-0f75-433b-8902-bea21a42088c",

‎example_workflows/arithmetic/pyiron_base_arithmetic.ipynb‎

Lines changed: 9 additions & 13 deletions
Original file line numberDiff line numberDiff line change
@@ -54,29 +54,25 @@
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"execution_count": 2
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},
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{
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"id": "fb847d49-7bf9-4839-9b99-c116d1b0e9ee",
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"metadata": {},
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"cell_type": "code",
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"outputs": [],
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"execution_count": null,
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"source": [
60-
"from example_workflows.arithmetic.arithmetic_workflow import (\n",
62+
"from arithmetic_workflow import (\n",
6163
" get_sum as _get_sum,\n",
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" get_prod_and_div as _get_prod_and_div,\n",
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")"
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],
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"metadata": {
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"trusted": true
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},
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"outputs": [],
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"execution_count": 3
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"id": "6d859dfff0c2df5c"
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},
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{
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"id": "8f95244e",
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"metadata": {},
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"cell_type": "code",
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"source": "workflow_json_filename = \"pyiron_arithmetic.json\"",
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"metadata": {
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"trusted": true
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},
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"outputs": [],
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"execution_count": 4
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"execution_count": null,
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"source": "workflow_json_filename = \"pyiron_arithmetic.json\"",
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"id": "77135b0c61898507"
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},
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{
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"id": "07598344-0f75-433b-8902-bea21a42088c",

‎example_workflows/nfdi/aiida_nfdi.ipynb‎

Lines changed: 12 additions & 13 deletions
Original file line numberDiff line numberDiff line change
@@ -53,10 +53,12 @@
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"execution_count": 1
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},
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{
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"id": "a76e6c0a-98f2-4436-af10-8097da183341",
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"metadata": {},
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"cell_type": "code",
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"outputs": [],
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"execution_count": null,
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"source": [
59-
"from example_workflows.nfdi.nfdi_ing_workflow import (\n",
61+
"from nfdi_ing_workflow import (\n",
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" generate_mesh,\n",
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" convert_to_xdmf as _convert_to_xdmf,\n",
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" poisson as _poisson,\n",
@@ -65,21 +67,18 @@
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" compile_paper,\n",
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")"
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],
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"metadata": {
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"trusted": true
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},
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"outputs": [],
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"execution_count": 2
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"id": "6dac225a1ce86b25"
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},
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{
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"id": "549ecf27-88ef-4e77-8bd4-b616cfdda2e4",
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"metadata": {},
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"cell_type": "code",
77-
"source": "convert_to_xdmf = task(outputs=[\"xdmf_file\", \"h5_file\"])(_convert_to_xdmf)\npoisson = task(outputs=[\"numdofs\", \"pvd_file\", \"vtu_file\"])(_poisson)",
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"metadata": {
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"trusted": true
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},
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"outputs": [],
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"execution_count": 3
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"execution_count": null,
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"source": [
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"convert_to_xdmf = task(outputs=[\"xdmf_file\", \"h5_file\"])(_convert_to_xdmf)\n",
79+
"poisson = task(outputs=[\"numdofs\", \"pvd_file\", \"vtu_file\"])(_poisson)"
80+
],
81+
"id": "c47205d289499756"
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},
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{
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"id": "8d911f98-3b80-457f-a0f4-3cb37ebf1691",

‎example_workflows/nfdi/jobflow_nfdi.ipynb‎

Lines changed: 16 additions & 13 deletions
Original file line numberDiff line numberDiff line change
@@ -56,10 +56,12 @@
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"execution_count": 1
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},
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{
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"id": "a76e6c0a-98f2-4436-af10-8097da183341",
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"metadata": {},
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"cell_type": "code",
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"outputs": [],
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"execution_count": null,
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"source": [
62-
"from example_workflows.nfdi.nfdi_ing_workflow import (\n",
64+
"from nfdi_ing_workflow import (\n",
6365
" generate_mesh as _generate_mesh, \n",
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" convert_to_xdmf as _convert_to_xdmf,\n",
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" poisson as _poisson,\n",
@@ -68,21 +70,22 @@
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" compile_paper as _compile_paper,\n",
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")"
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],
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"metadata": {
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"trusted": true
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},
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"outputs": [],
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"execution_count": 2
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"id": "864f048d78ea3f08"
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},
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{
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"id": "549ecf27-88ef-4e77-8bd4-b616cfdda2e4",
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"metadata": {},
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"cell_type": "code",
80-
"source": "generate_mesh = job(_generate_mesh)\nconvert_to_xdmf = job(_convert_to_xdmf, data=[\"xdmf_file\", \"h5_file\"])\npoisson = job(_poisson, data=[\"numdofs\", \"pvd_file\", \"vtu_file\"])\nplot_over_line = job(_plot_over_line)\nsubstitute_macros = job(_substitute_macros)\ncompile_paper = job(_compile_paper)",
81-
"metadata": {
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"trusted": true
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},
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"outputs": [],
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"execution_count": 3
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"execution_count": null,
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"source": [
81+
"generate_mesh = job(_generate_mesh)\n",
82+
"convert_to_xdmf = job(_convert_to_xdmf, data=[\"xdmf_file\", \"h5_file\"])\n",
83+
"poisson = job(_poisson, data=[\"numdofs\", \"pvd_file\", \"vtu_file\"])\n",
84+
"plot_over_line = job(_plot_over_line)\n",
85+
"substitute_macros = job(_substitute_macros)\n",
86+
"compile_paper = job(_compile_paper)"
87+
],
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"id": "147b81b7b494ceda"
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},
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{
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"id": "8d911f98-3b80-457f-a0f4-3cb37ebf1691",

‎example_workflows/nfdi/pyiron_base_nfdi.ipynb‎

Lines changed: 13 additions & 13 deletions
Original file line numberDiff line numberDiff line change
@@ -34,10 +34,12 @@
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"metadata": {}
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},
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{
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"id": "a76e6c0a-98f2-4436-af10-8097da183341",
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"metadata": {},
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"cell_type": "code",
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"outputs": [],
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"execution_count": null,
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"source": [
40-
"from example_workflows.nfdi.nfdi_ing_workflow import (\n",
42+
"from nfdi_ing_workflow import (\n",
4143
" generate_mesh as _generate_mesh, \n",
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" convert_to_xdmf as _convert_to_xdmf,\n",
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" poisson as _poisson,\n",
@@ -46,21 +48,19 @@
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" compile_paper as _compile_paper,\n",
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")"
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],
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"metadata": {
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"trusted": true
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},
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"outputs": [],
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"execution_count": 1
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"id": "d265bb5aa6af79d6"
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},
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{
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"id": "89c02460-b543-442c-a27e-f1757dc2262e",
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"metadata": {},
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"cell_type": "code",
58-
"source": "from pyiron_base import job\n\nfrom python_workflow_definition.pyiron_base import write_workflow_json",
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"metadata": {
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"trusted": true
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},
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"outputs": [],
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"execution_count": 2
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"execution_count": null,
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"source": [
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"from pyiron_base import job\n",
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"\n",
61+
"from python_workflow_definition.pyiron_base import write_workflow_json"
62+
],
63+
"id": "2dced28725813fc1"
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},
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{
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"id": "549ecf27-88ef-4e77-8bd4-b616cfdda2e4",

‎example_workflows/quantum_espresso/aiida_qe.ipynb‎

Lines changed: 16 additions & 20 deletions
Original file line numberDiff line numberDiff line change
@@ -50,36 +50,32 @@
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"execution_count": 2
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},
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{
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"metadata": {},
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"cell_type": "code",
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"source": [
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"from example_workflows.quantum_espresso.quantum_espresso_workflow import generate_structures\n",
56-
"from example_workflows.quantum_espresso.quantum_espresso_workflow import get_bulk_structure\n",
57-
"from example_workflows.quantum_espresso.quantum_espresso_workflow import calculate_qe as _calculate_qe\n",
58-
"from example_workflows.quantum_espresso.quantum_espresso_workflow import plot_energy_volume_curve"
59-
],
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"metadata": {
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"trusted": true
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},
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"outputs": [],
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"execution_count": 3
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"execution_count": null,
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"source": [
58+
"from quantum_espresso_workflow import (\n",
59+
" generate_structures,\n",
60+
" get_bulk_structure,\n",
61+
" calculate_qe as _calculate_qe,\n",
62+
" plot_energy_volume_curve,\n",
63+
")"
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]
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},
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{
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"metadata": {},
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"cell_type": "code",
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"source": "calculate_qe = task(outputs=[\"energy\", \"volume\", \"structure\"])(_calculate_qe)",
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"metadata": {
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"trusted": true
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},
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"outputs": [],
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"execution_count": 4
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"execution_count": null,
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"source": "calculate_qe = task(outputs=[\"energy\", \"volume\", \"structure\"])(_calculate_qe)"
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},
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{
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"metadata": {},
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"cell_type": "code",
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"source": "wg = WorkGraph(\"wg-qe\")",
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"metadata": {
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"trusted": true
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},
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"outputs": [],
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"execution_count": 5
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"execution_count": null,
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"source": "wg = WorkGraph(\"wg-qe\")"
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},
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{
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"cell_type": "markdown",

‎example_workflows/quantum_espresso/jobflow_qe.ipynb‎

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"execution_count": 3
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},
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{
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"metadata": {},
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"cell_type": "code",
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"outputs": [],
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"execution_count": null,
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"source": [
70-
"from example_workflows.quantum_espresso.quantum_espresso_workflow import (\n",
73+
"from quantum_espresso_workflow import (\n",
7174
" calculate_qe as _calculate_qe, \n",
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" generate_structures as _generate_structures, \n",
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" get_bulk_structure as _get_bulk_structure, \n",
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" plot_energy_volume_curve as _plot_energy_volume_curve,\n",
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")"
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],
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"metadata": {
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"trusted": true
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},
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"outputs": [],
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"execution_count": 4
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]
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},
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{
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"metadata": {},
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"cell_type": "code",
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"source": "workflow_json_filename = \"jobflow_qe.json\"",
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"metadata": {
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"trusted": true
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},
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"outputs": [],
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"execution_count": 5
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"execution_count": null,
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"source": "workflow_json_filename = \"jobflow_qe.json\""
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},
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{
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"cell_type": "code",

‎example_workflows/quantum_espresso/pyiron_base_qe.ipynb‎

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Original file line numberDiff line numberDiff line change
@@ -44,31 +44,27 @@
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"execution_count": 1
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},
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{
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"id": "b75c2530-9b89-4185-838f-a17e517fa68f",
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"metadata": {},
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"cell_type": "code",
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"outputs": [],
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"execution_count": null,
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"source": [
50-
"from example_workflows.quantum_espresso.quantum_espresso_workflow import (\n",
52+
"from quantum_espresso_workflow import (\n",
5153
" calculate_qe as _calculate_qe, \n",
5254
" generate_structures as _generate_structures, \n",
5355
" get_bulk_structure as _get_bulk_structure, \n",
5456
" plot_energy_volume_curve as _plot_energy_volume_curve,\n",
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")"
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],
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"metadata": {
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"trusted": true
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},
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"outputs": [],
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"execution_count": 2
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"id": "ea65c6275f956bdb"
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},
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{
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"id": "07a950ca",
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"metadata": {},
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"cell_type": "code",
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"source": "workflow_json_filename = \"pyiron_base_qe.json\"",
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"metadata": {
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"trusted": true
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},
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"outputs": [],
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"execution_count": 3
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"execution_count": null,
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"source": "workflow_json_filename = \"pyiron_base_qe.json\"",
67+
"id": "686a6a5f54a0cef5"
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},
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{
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"id": "208ddfb8-dfda-4227-aa1f-3dc29e34ea82",

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