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Mar 15, 2025
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29 changes: 29 additions & 0 deletions .github/workflows/python.yml
Original file line number Diff line number Diff line change
@@ -0,0 +1,29 @@
name: python

on:
push:
branches: [ main ]
pull_request:

jobs:
build:

runs-on: ubuntu-latest

steps:
- uses: actions/checkout@v4
- uses: conda-incubator/setup-miniconda@v3
with:
auto-update-conda: true
python-version: "3.12"
environment-file: environment.yml
auto-activate-base: false
- name: Tests
shell: bash -l {0}
run: |
pip install -e adis_tools
pip install -e python_workflow_definition
conda install -c conda-forge jupyter papermill
export ESPRESSO_PSEUDO=$(pwd)/espresso/pseudo
papermill universal_simple_to_python.ipynb universal_simple_to_python_out.ipynb -k "python3"
papermill universal_qe_to_python.ipynb universal_qe_to_python_out.ipynb -k "python3"
Original file line number Diff line number Diff line change
@@ -0,0 +1,105 @@
import json
from importlib import import_module
from inspect import isfunction


def get_dict(**kwargs):
return {k: v for k, v in kwargs.items()}


def get_list(**kwargs):
return list(kwargs.values())


def get_kwargs(lst):
return {t['targetHandle']: {'source': t['source'], 'sourceHandle': t['sourceHandle']} for t in lst}


def resort_total_lst(total_lst, nodes_dict):
nodes_with_dep_lst = list(sorted([v[0] for v in total_lst]))
nodes_without_dep_lst = [k for k in nodes_dict.keys() if k not in nodes_with_dep_lst]
ordered_lst, total_new_lst = [], []
while len(total_new_lst) < len(total_lst):
for ind, connect in total_lst:
if ind not in ordered_lst:
source_lst = [sd["source"] for sd in connect.values()]
if all([s in ordered_lst or s in nodes_without_dep_lst for s in source_lst]):
ordered_lst.append(ind)
total_new_lst.append([ind, connect])
return total_new_lst


def group_edges(edges_lst):
edges_sorted_lst = sorted(edges_lst, key=lambda x: x['target'], reverse=True)
total_lst, tmp_lst = [], []
target_id = edges_sorted_lst[0]['target']
for ed in edges_sorted_lst:
if target_id == ed["target"]:
tmp_lst.append(ed)
else:
total_lst.append((target_id, get_kwargs(lst=tmp_lst)))
target_id = ed["target"]
tmp_lst = [ed]
total_lst.append((target_id, get_kwargs(lst=tmp_lst)))
return total_lst


def get_source_handles(edges_lst):
source_handle_dict = {}
for ed in edges_lst:
if ed['source'] not in source_handle_dict.keys():
source_handle_dict[ed['source']] = [ed['sourceHandle']]
else:
source_handle_dict[ed['source']].append(ed['sourceHandle'])
return {
k: list(range(len(v))) if len(v) > 1 and all([el is None for el in v]) else v
for k, v in source_handle_dict.items()
}


def get_value(result_dict, nodes_new_dict, link_dict):
source, source_handle = link_dict["source"], link_dict["sourceHandle"]
if source in result_dict.keys():
result = result_dict[source]
elif source in nodes_new_dict.keys():
result = nodes_new_dict[source]
else:
raise KeyError()
if source_handle is None:
return result
else:
return result[source_handle]


def load_workflow_json(file_name):
with open(file_name, "r") as f:
content = json.load(f)

edges_new_lst = content["edges"]
nodes_new_dict = {}
for k, v in content["nodes"].items():
if isinstance(v, str) and "." in v:
p, m = v.rsplit('.', 1)
if p == "python_workflow_definition.pyiron_base":
p = "python_workflow_definition.purepython"
mod = import_module(p)
nodes_new_dict[int(k)] = getattr(mod, m)
else:
nodes_new_dict[int(k)] = v

total_lst = group_edges(edges_new_lst)
total_new_lst = resort_total_lst(total_lst=total_lst, nodes_dict=nodes_new_dict)

result_dict = {}
last_key = None
for lst in total_new_lst:
node = nodes_new_dict[lst[0]]
if isfunction(node):
kwargs = {
k: get_value(result_dict=result_dict, nodes_new_dict=nodes_new_dict, link_dict=v)
for k, v in lst[1].items()
}
result_dict[lst[0]] = node(**kwargs)
last_key = lst[0]

return result_dict[last_key]
45 changes: 45 additions & 0 deletions universal_qe_to_python.ipynb
Original file line number Diff line number Diff line change
@@ -0,0 +1,45 @@
{
"cells": [
{
"cell_type": "code",
"execution_count": null,
"id": "b0f920a2-c646-485b-af0f-48251e061163",
"metadata": {},
"outputs": [],
"source": [
"from python_workflow_definition.purepython import load_workflow_json"
]
},
{
"cell_type": "code",
"execution_count": null,
"id": "46559120-d58a-492f-b734-db27424b5659",
"metadata": {},
"outputs": [],
"source": [
"load_workflow_json(file_name=\"workflow_qe.json\")"
]
}
],
"metadata": {
"kernelspec": {
"display_name": "Python 3 (ipykernel)",
"language": "python",
"name": "python3"
},
"language_info": {
"codemirror_mode": {
"name": "ipython",
"version": 3
},
"file_extension": ".py",
"mimetype": "text/x-python",
"name": "python",
"nbconvert_exporter": "python",
"pygments_lexer": "ipython3",
"version": "3.12.5"
}
},
"nbformat": 4,
"nbformat_minor": 5
}
45 changes: 45 additions & 0 deletions universal_simple_to_python.ipynb
Original file line number Diff line number Diff line change
@@ -0,0 +1,45 @@
{
"cells": [
{
"cell_type": "code",
"execution_count": null,
"id": "b0f920a2-c646-485b-af0f-48251e061163",
"metadata": {},
"outputs": [],
"source": [
"from python_workflow_definition.purepython import load_workflow_json"
]
},
{
"cell_type": "code",
"execution_count": null,
"id": "46559120-d58a-492f-b734-db27424b5659",
"metadata": {},
"outputs": [],
"source": [
"load_workflow_json(file_name=\"workflow_simple.json\")"
]
}
],
"metadata": {
"kernelspec": {
"display_name": "Python 3 (ipykernel)",
"language": "python",
"name": "python3"
},
"language_info": {
"codemirror_mode": {
"name": "ipython",
"version": 3
},
"file_extension": ".py",
"mimetype": "text/x-python",
"name": "python",
"nbconvert_exporter": "python",
"pygments_lexer": "ipython3",
"version": "3.12.5"
}
},
"nbformat": 4,
"nbformat_minor": 5
}
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