Skip to content

Added publishing workflow #12

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Merged
daenuprobst merged 2 commits into from
Apr 12, 2025
Merged

Added publishing workflow #12

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
2 commits
Select commit Hold shift + click to select a range
b8c8cd2
Added publishing workflow
daenuprobst Apr 12, 2025
f7b64d6
Merge branch 'main' into publish-action
daenuprobst Apr 12, 2025
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
20 changes: 20 additions & 0 deletions .github/workflows/publish.yml
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,20 @@
name: Publish

on:
push:
tags:
- v*

jobs:
pypi:
name: Publish to PyPI
runs-on: ubuntu-latest
environment:
name: buildpublish
permissions:
id-token: write
steps:
- uses: actions/checkout@v4
- uses: astral-sh/setup-uv@v3
- run: uv build
- run: uv publish --trusted-publishing always
54 changes: 26 additions & 28 deletions pyproject.toml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -2,43 +2,41 @@
name = "drfp"
dynamic = ["version"]
description = "An NLP-inspired chemical reaction fingerprint based on basic set arithmetic."
authors = [
{name = "Daniel Probst", email = "daniel.probst@hey.com"}
]
license = {text = "MIT"}
authors = [{ name = "Daniel Probst", email = "daniel.probst@hey.com" }]
license = { text = "MIT" }
readme = "README.md"
requires-python = ">=3.10"
classifiers = [
"Development Status :: 5 - Production/Stable",
"Topic :: Scientific/Engineering :: Chemistry",
"Programming Language :: Python",
"Programming Language :: Python :: 3",
"Programming Language :: Python :: 3 :: Only",
"Environment :: Console",
"Intended Audience :: Science/Research",
"License :: OSI Approved :: MIT License",
"Operating System :: POSIX :: Linux",
"Operating System :: Unix",
"Operating System :: MacOS",
"Operating System :: Microsoft :: Windows"
"Development Status :: 5 - Production/Stable",
"Topic :: Scientific/Engineering :: Chemistry",
"Programming Language :: Python",
"Programming Language :: Python :: 3",
"Programming Language :: Python :: 3 :: Only",
"Environment :: Console",
"Intended Audience :: Science/Research",
"License :: OSI Approved :: MIT License",
"Operating System :: POSIX :: Linux",
"Operating System :: Unix",
"Operating System :: MacOS",
"Operating System :: Microsoft :: Windows",
]
dependencies = [
"tqdm",
"click",
"xgboost",
"openpyxl",
"numpy",
"rdkit",
"pre-commit",
"tqdm",
"click",
"xgboost",
"openpyxl",
"numpy>=2.2.2",
"rdkit>=2024.9.4",
"pre-commit>=4.1.0",
]

[dependency-groups]
dev = [
"black>=25.1.0",
"pytest>=8.3.4",
"pytest-cov>=6.0.0",
"tox>=4.24.1",
"ruff>=0.9.4",
"black>=25.1.0",
"pytest>=8.3.4",
"pytest-cov>=6.0.0",
"tox>=4.24.1",
"ruff>=0.9.4",
]


Expand Down