From a9b7f6020a8ee7a4409c68a8029e302ae8ae2cf7 Mon Sep 17 00:00:00 2001
From: Fabian Zills <fzills@icp.uni-stuttgart.de>
Date: Tue, 10 Mar 2026 15:24:51 +0100
Subject: [PATCH] build: switch to hatchling + hatch-vcs and add PyPI publish
 workflow

Replace uv_build with hatchling/hatch-vcs for automatic git-tag versioning.
Add GitHub Actions workflow for publishing to PyPI on release via trusted publishing.

Co-Authored-By: Claude Opus 4.6 <noreply@anthropic.com>
---
 .github/workflows/publish.yaml | 42 ++++++++++++++++++++++++++++++++++
 .gitignore                     |  3 +++
 pyproject.toml                 | 12 +++++++---
 uv.lock                        | 13 +++++------
 4 files changed, 60 insertions(+), 10 deletions(-)
 create mode 100644 .github/workflows/publish.yaml

diff --git a/.github/workflows/publish.yaml b/.github/workflows/publish.yaml
new file mode 100644
index 0000000..2ba5a48
--- /dev/null
+++ b/.github/workflows/publish.yaml
@@ -0,0 +1,42 @@
+name: Build and upload to PyPI
+
+on:
+  workflow_dispatch:
+  release:
+    types:
+      - published
+
+jobs:
+  build:
+    name: Build distribution
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v4
+        with:
+          fetch-depth: 0
+      - uses: astral-sh/setup-uv@v5
+      - name: Build sdist and wheel
+        run: uv build
+      - name: Upload artifacts
+        uses: actions/upload-artifact@v4
+        with:
+          name: dist
+          path: dist/*
+
+  upload_pypi:
+    needs: [build]
+    environment:
+      name: pypi
+      url: https://pypi.org/p/asebytes
+    permissions:
+      id-token: write
+    runs-on: ubuntu-latest
+    if: github.event_name == 'workflow_dispatch' || (github.event_name == 'release' && github.event.action == 'published')
+    steps:
+      - name: Download all artifacts
+        uses: actions/download-artifact@v4
+        with:
+          name: dist
+          path: dist
+      - name: Publish to PyPI
+        uses: pypa/gh-action-pypi-publish@release/v1
diff --git a/.gitignore b/.gitignore
index 09c44c8..ea0aa35 100644
--- a/.gitignore
+++ b/.gitignore
@@ -19,3 +19,6 @@ benchmark_results.json
 
 # Git worktrees
 .worktrees/
+
+# hatch-vcs generated version file
+src/asebytes/_version.py
diff --git a/pyproject.toml b/pyproject.toml
index bc63f89..9f4c60c 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -1,6 +1,6 @@
 [project]
 name = "asebytes"
-version = "0.3.0"
+dynamic = ["version"]
 description = "Fast binary serialization and storage for ASE Atoms."
 authors = [
     { name = "Fabian Zills", email = "fzills@icp.uni-stuttgart.de" },
@@ -15,8 +15,8 @@ dependencies = [
 ]
 
 [build-system]
-requires = ["uv_build>=0.9.6,<0.10.0"]
-build-backend = "uv_build"
+requires = ["hatchling", "hatch-vcs"]
+build-backend = "hatchling.build"
 
 [dependency-groups]
 dev = [
@@ -62,6 +62,12 @@ redis = [
     "redis>=5.0",
 ]
 
+[tool.hatch.version]
+source = "vcs"
+
+[tool.hatch.build.hooks.vcs]
+version-file = "src/asebytes/_version.py"
+
 [tool.pytest.ini_options]
 testpaths = ["tests"]
 python_files = ["test_*.py"]
diff --git a/uv.lock b/uv.lock
index b0ce766..9e8ec18 100644
--- a/uv.lock
+++ b/uv.lock
@@ -194,7 +194,6 @@ wheels = [
 
 [[package]]
 name = "asebytes"
-version = "0.3.0"
 source = { editable = "." }
 dependencies = [
     { name = "ase" },
@@ -204,7 +203,7 @@ dependencies = [
 ]
 
 [package.optional-dependencies]
-h5md = [
+h5 = [
     { name = "h5py" },
 ]
 hf = [
@@ -227,7 +226,7 @@ zarr = [
 dev = [
     { name = "anyio" },
     { name = "ase-db-backends" },
-    { name = "asebytes", extra = ["h5md", "hf", "lmdb", "mongodb", "redis", "zarr"] },
+    { name = "asebytes", extra = ["h5", "hf", "lmdb", "mongodb", "redis", "zarr"] },
     { name = "ipykernel" },
     { name = "matplotlib" },
     { name = "molify" },
@@ -241,8 +240,8 @@ dev = [
 requires-dist = [
     { name = "ase", specifier = ">=3.26.0" },
     { name = "datasets", marker = "extra == 'hf'", specifier = ">=4.5.0" },
-    { name = "h5py", marker = "extra == 'h5md'", specifier = ">=3.8.0" },
-    { name = "lmdb", marker = "extra == 'lmdb'", specifier = ">=1.7.5" },
+    { name = "h5py", marker = "extra == 'h5'", specifier = ">=3.12.0" },
+    { name = "lmdb", marker = "extra == 'lmdb'", specifier = ">=1.6.0" },
     { name = "msgpack", specifier = ">=1.1.2" },
     { name = "msgpack-numpy", specifier = ">=0.4.8" },
     { name = "pymongo", marker = "extra == 'mongodb'", specifier = ">=4.13" },
@@ -250,13 +249,13 @@ requires-dist = [
     { name = "typing-extensions", specifier = ">=4.5.0" },
     { name = "zarr", marker = "extra == 'zarr'", specifier = ">=3.0" },
 ]
-provides-extras = ["lmdb", "hf", "h5md", "zarr", "mongodb", "redis"]
+provides-extras = ["h5", "hf", "lmdb", "mongodb", "redis", "zarr"]
 
 [package.metadata.requires-dev]
 dev = [
     { name = "anyio", specifier = ">=4.0" },
     { name = "ase-db-backends", specifier = ">=0.10.0" },
-    { name = "asebytes", extras = ["h5md"] },
+    { name = "asebytes", extras = ["h5"] },
     { name = "asebytes", extras = ["hf"] },
     { name = "asebytes", extras = ["lmdb"] },
     { name = "asebytes", extras = ["mongodb"] },