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Merged
nmaeder merged 5 commits into from
Oct 23, 2025
Merged

Feat/pyproject #17

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ec0a10c
move to the more modern pyproject.toml
nmaeder Oct 8, 2025
96463d9
add maintainers
nmaeder Oct 8, 2025
e043937
running pre-commit migrate-config
nmaeder Oct 8, 2025
a38bfe4
set line length for black
nmaeder Oct 8, 2025
edcd5af
changes as per @marc-lehner
nmaeder Oct 22, 2025
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4 changes: 2 additions & 2 deletions .pre-commit-config.yaml
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Original file line number Diff line number Diff line change
Expand Up @@ -60,11 +60,11 @@ repos:
entry: jupytext --pipe-fmt ".py" --pipe "isort - --multi-line=3 --trailing-comma --force-grid-wrap=0 --use-parentheses --line-width=99" --sync
files: \.ipynb$
language: python
stages: [push]
stages: [pre-push]

- id: jupyblack
name: Fixes ipynb format
entry: jupytext --pipe-fmt ".py" --pipe "black - --line-length=120" --sync
files: \.ipynb$
language: python
stages: [push]
stages: [pre-push]
46 changes: 46 additions & 0 deletions pyproject.toml
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Original file line number Diff line number Diff line change
@@ -0,0 +1,46 @@
[build-system]
requires = ["setuptools>=61.0"]
build-backend = "setuptools.build_meta"

[project]
name = "serenityff"
version = "2.0.1"
authors = [{ name = "rinikerlab", email = "mlehner@proton.me" }]
maintainers = [
{ name = "Niels Maeder", email = "maedern@ethz.ch" },
{ name = "Marc Lehner", email = "mlehner@proton.me" },
]
description = "Serenity Force Field"
readme = "README.md"
license = { file = "LICENSE" }
keywords = [
"molecular dynamics",
"force field",
"parametrization",
"nonbonded parameters",
"explainable ml",
]
requires-python = ">=3.7"
classifiers = [
"Programming Language :: Python :: 3",
"License :: OSI Approved :: MIT License",
"Operating System :: OS Independent",
]

[project.urls]
"Homepage" = "http://github.com/rinikerlab/serenityff"
"Repository" = "http://github.com/rinikerlab/serenityff"
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nmaeder marked this conversation as resolved.
"DASH" = "https://doi.org/10.1021/acs.jcim.3c00800"
"DASH Properties" = "https://doi.org/10.1063/5.0218154"

[tool.setuptools]
include-package-data = true

[tool.setuptools.packages.find]
where = ["serenityff"]

[project.entry-points."openff.toolkit.plugins.handlers"]
SerenityFFCharge = "serenityff.charge.utils.serenityff_charge_handler:SerenityFFChargeHandler"

[tool.black]
line-length = 120
41 changes: 0 additions & 41 deletions setup.py
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