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Merged
Buld1n merged 1 commit into from
Nov 6, 2026
Merged

docs: add PMD Workflow Store metadata for v0.6.1 #1

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16 changes: 16 additions & 0 deletions meta.json
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Original file line number Diff line number Diff line change
@@ -0,0 +1,16 @@
{
"title": "Molecular QM Models",
"workflow_environment": "SimStack",
"description": "Shared molecular data models for electronic-structure calculations in SimStack, including molecules, quantum-mechanical inputs and results, and nodes for importing molecule lists, building molecular databases and analysing conformer diversity.",
"authors": [
"Wolfgang Wenzel",
"Phillip Dullinger"
],
"release": "v0.6.1",
"keywords": [
"SimStack",
"molecular quantum mechanics",
"molecular models",
"conformer analysis"
]
}
4 changes: 4 additions & 0 deletions pyproject.toml
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Expand Up @@ -3,6 +3,10 @@ name = "molecular_qm_models"
dynamic = ["version"]
description = "Molecular QM Models"
requires-python = ">=3.12, <3.13"
authors = [
{ name = "Wolfgang Wenzel" },
{ name = "Phillip Dullinger" },
]
dependencies = [
"pydantic",
"numpy",
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