diff --git a/.github/workflows/docker.yml b/.github/workflows/docker.yml
index fb8c855b..e31e4621 100644
--- a/.github/workflows/docker.yml
+++ b/.github/workflows/docker.yml
@@ -9,13 +9,11 @@ on:
   push:
     branches: [main]
     paths:
-      - 'pyproject.toml'
-      - 'pixi.lock'
-      - 'src/**'
-      - 'scripts/**'
       - 'Dockerfile'
       - 'docker-entrypoint.sh'
       - '.github/workflows/docker.yml'
+    tags:
+      - 'v*.*.*'
   workflow_dispatch:
 
 env:
@@ -30,13 +28,13 @@ jobs:
 
     steps:
       - name: Checkout code
-        uses: actions/checkout@v4
+        uses: actions/checkout@v6
 
       - name: Set up Docker Buildx
-        uses: docker/setup-buildx-action@v3
+        uses: docker/setup-buildx-action@v4
 
       - name: Login to Docker Hub
-        uses: docker/login-action@v3
+        uses: docker/login-action@v4
         with:
           username: ${{ secrets.DOCKERHUB_USERNAME }}
           password: ${{ secrets.DOCKERHUB_TOKEN }}
@@ -44,15 +42,25 @@ jobs:
       # The Dockerfile uses COPY --from=diffuseproject/sampleworks-checkpoints:latest
       # which Docker automatically pulls from Docker Hub during the build.
       # No checkpoint files are needed in the CI build context.
+
+      - name: Docker metadata
+        id: meta
+        uses: docker/metadata-action@v6
+        with:
+          images: ${{ env.DOCKERHUB_ORG }}/${{ env.IMAGE_NAME }}
+          tags: |
+            type=raw,value=latest
+            type=sha,prefix=
+            type=semver,pattern={{version}}
+            type=semver,pattern=v{{version}}
       - name: Build and push Docker image
         id: build-push
-        uses: docker/build-push-action@v5
+        uses: docker/build-push-action@v7
         with:
           context: .
           push: true
-          tags: |
-            ${{ env.DOCKERHUB_ORG }}/${{ env.IMAGE_NAME }}:latest
-            ${{ env.DOCKERHUB_ORG }}/${{ env.IMAGE_NAME }}:${{ github.sha }}
+          tags: ${{ steps.meta.outputs.tags }}
+          labels: ${{ steps.meta.outputs.labels }}
           cache-from: type=gha
           cache-to: type=gha,mode=max
           provenance: false
diff --git a/.github/workflows/release.yml b/.github/workflows/release.yml
new file mode 100644
index 00000000..51fee3a3
--- /dev/null
+++ b/.github/workflows/release.yml
@@ -0,0 +1,39 @@
+name: Release
+
+on:
+  push:
+    branches: [main]
+
+permissions:
+  contents: read
+
+jobs:
+  release:
+    runs-on: ubuntu-latest
+    concurrency: release
+    permissions:
+      contents: write
+
+    steps:
+      - uses: actions/checkout@v6
+        with:
+          ref: ${{ github.ref_name }}
+          fetch-depth: 0
+          fetch-tags: true
+
+      - run: git reset --hard ${{ github.sha }}
+
+      - name: Semantic Release
+        id: release
+        uses: python-semantic-release/python-semantic-release@v10.5.3
+        with:
+          github_token: ${{ secrets.GITHUB_TOKEN }}
+          git_committer_name: "github-actions"
+          git_committer_email: "actions@users.noreply.github.com"
+
+      - name: Publish to GitHub Releases
+        if: steps.release.outputs.released == 'true'
+        uses: python-semantic-release/publish-action@v10.5.3
+        with:
+          github_token: ${{ secrets.GITHUB_TOKEN }}
+          tag: ${{ steps.release.outputs.tag }}
diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml
index 6b884fb6..6563b68f 100644
--- a/.pre-commit-config.yaml
+++ b/.pre-commit-config.yaml
@@ -20,6 +20,12 @@ repos:
         additional_dependencies:
           - toml-sort==0.24.3
 
+  - repo: https://github.com/commitizen-tools/commitizen
+    rev: v4.13.9
+    hooks:
+      - id: commitizen
+        stages: [commit-msg]
+
   - repo: https://github.com/astral-sh/ruff-pre-commit
     rev: v0.15.0
     hooks:
diff --git a/AGENTS.md b/AGENTS.md
index aef1bc83..a017e274 100644
--- a/AGENTS.md
+++ b/AGENTS.md
@@ -233,6 +233,80 @@ pixi run -e boltz-dev prek run -a       # Run all hooks on all files
 
 Note: `ty` type checking is split per environment — Boltz files are checked in `boltz-dev`, Protenix files in `protenix-dev`, RF3 files in `rf3-dev`. See `.pre-commit-config.yaml` for the file routing rules.
 
+## Release Process
+
+Releases are fully automated via [python-semantic-release](https://python-semantic-release.readthedocs.io/) (PSR v10). No manual version bumps or changelog edits are needed.
+
+### Conventional Commits (Required)
+
+All commit messages **must** follow the [Conventional Commits](https://www.conventionalcommits.org/) format:
+
+```
+<type>(<optional scope>): <summary>
+
+[optional body]
+
+[optional footer(s)]
+```
+
+**Types and their effect on versioning:**
+
+| Type | Description | Version bump |
+|------|-------------|-------------|
+| `feat` | New feature | Minor (0.x.0) |
+| `fix` | Bug fix | Patch (0.x.x) |
+| `docs` | Documentation only | None |
+| `refactor` | Code change (no new feature or fix) | None |
+| `test` | Adding/updating tests | None |
+| `chore` | Maintenance (CI, deps, tooling) | None |
+| `perf` | Performance improvement | Patch (0.x.x) |
+
+**Breaking changes** (append `!` after type, e.g. `feat!:`) bump the minor version while we're in 0.x (`major_on_zero = false`).
+
+**Examples:**
+```bash
+feat(rewards): add cryo-EM image stack reward function
+fix(boltz): correct atom reconciler index mapping for OXT atoms
+docs: update AGENTS.md with new model wrapper example
+refactor(scalers)!: rename StepScaler to StepGuide
+chore(ci): pin Docker build action to v5
+```
+
+A **commitizen** pre-commit hook validates commit messages locally. Install it with:
+```bash
+pixi run -e boltz-dev prek install --hook-type commit-msg
+```
+
+### How Releases Work
+
+1. Push/merge to `main` with `feat:` or `fix:` commits
+2. The **Release** workflow runs PSR, which:
+   - Analyzes commits since the last tag
+   - Determines the version bump (or skips if no releasable commits)
+   - Updates `version` in `pyproject.toml`
+   - Updates `CHANGELOG.md`
+   - Creates a version commit and `v{version}` tag
+   - Pushes the commit and tag
+3. The **Docker** workflow triggers on the new `v*.*.*` tag and builds images tagged with the version
+
+### What Does NOT Trigger a Release
+
+Commits with types `docs`, `refactor`, `test`, `chore`, `ci`, or `style` do not bump the version. They will appear in the next changelog under their respective sections when a releasable commit is included.
+
+### Version Strategy
+
+We use `major_on_zero = false`, meaning breaking changes bump minor (not major) while the version is 0.x. This will change when we decide to release 1.0.
+
+### Merge Strategy
+
+Use **squash merge** for all PRs. This collapses a PR's commits into a single commit on `main`, with the PR title as the commit message. The PR title **must** follow Conventional Commits format and controls the version bump:
+
+- `feat(rewards): add cryo-EM image stack reward` → minor bump
+- `fix(boltz): correct OXT atom mapping` → patch bump
+- `docs: update installation guide` → no release
+
+This keeps the changelog clean (one entry per PR), the version history predictable (one potential bump per PR), and requires no discipline around individual commit messages during development. PRs should be focused on a single logical change — avoid PRs that bundle unrelated features and fixes.
+
 ## Testing Philosophy
 
 Write black-box tests that verify **behavior**, not implementation. Test public interfaces with realistic inputs. Verify outputs match contracts — shapes, value ranges, mathematical properties.
diff --git a/CHANGELOG.md b/CHANGELOG.md
new file mode 100644
index 00000000..9b0dc8bc
--- /dev/null
+++ b/CHANGELOG.md
@@ -0,0 +1,3 @@
+# CHANGELOG
+
+<!--next-version-placeholder-->
diff --git a/README.md b/README.md
index b818c42a..7087c139 100644
--- a/README.md
+++ b/README.md
@@ -150,6 +150,7 @@ pixi run test-all            # run all tests across all environments
 
 ```bash
 pixi run -e [model]-dev prek install
+pixi run -e [model]-dev prek install --hook-type commit-msg
 pixi run -e [model]-dev prek run --all-files
 ```
 
@@ -171,3 +172,14 @@ To develop on OS X, ensure you have [homebrew](https://brew.sh/) installed and r
 There are different (and as yet untested) environments for `boltz`. `protenix` won't currently work on a Mac due to
 the strict requirement of `triton` which requires an NVIDIA GPU. You may find similar issues with other environments.
 Debug as needed.
+
+
+## Commit Messages
+
+This project uses [Conventional Commits](https://www.conventionalcommits.org/) to automate versioning and changelog generation. Format:
+
+```
+<type>(<scope>): <summary>
+```
+
+Common types: `feat`, `fix`, `docs`, `refactor`, `chore`, `test`, `perf`. A commitizen pre-commit hook validates messages at commit time. See [AGENTS.md](AGENTS.md#release-process) for full details.
diff --git a/pixi.lock b/pixi.lock
index 2a0a0210..3986761a 100644
--- a/pixi.lock
+++ b/pixi.lock
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+      - pypi: https://files.pythonhosted.org/packages/3f/51/d4db610ef29373b879047326cbf6fa98b6c1969d6f6dc423279de2b1be2c/requests_toolbelt-1.0.0-py2.py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/25/7a/b0178788f8dc6cafce37a212c99565fa1fe7872c70c6c9c1e1a372d9d88f/rich-14.2.0-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/19/17/1e8ba0be5b52aa7a18f0df7bd6ab31345a3a4f515d6beac6a765fcacaaa3/rootutils-1.0.7-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/ae/93/f36d89fa021543187f98991609ce6e47e24f35f008dfe1af01379d248a41/ruff-0.14.11-py3-none-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
@@ -3767,6 +3810,7 @@ environments:
       - pypi: https://files.pythonhosted.org/packages/04/be/d09147ad1ec7934636ad912901c5fd7667e1c858e19d355237db0d0cd5e4/smmap-5.0.2-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/f1/7b/ce1eafaf1a76852e2ec9b22edecf1daa58175c090266e9f6c64afcd81d91/stack_data-0.6.3-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/a2/09/77d55d46fd61b4a135c444fc97158ef34a095e5681d0a6c10b75bf356191/sympy-1.14.0-py3-none-any.whl
+      - pypi: https://files.pythonhosted.org/packages/bd/75/8539d011f6be8e29f339c42e633aae3cb73bffa95dd0f9adec09b9c58e85/tomlkit-0.13.3-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/fb/12/5911ae3eeec47800503a238d971e51722ccea5feb8569b735184d5fcdbc0/toolz-1.1.0-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/56/7e/67c3fe2b8c33f40af06326a3d6ae7776b3e3a01daa8f71d125d78594d874/torch-2.7.1-cp312-cp312-manylinux_2_28_x86_64.whl
       - pypi: https://files.pythonhosted.org/packages/02/21/aa0f434434c48490f91b65962b1ce863fdcce63febc166ca9fe9d706c2b6/torchmetrics-1.8.2-py3-none-any.whl
@@ -4559,6 +4603,14 @@ packages:
   - colorama ; sys_platform == 'win32'
   - importlib-metadata ; python_full_version < '3.8'
   requires_python: '>=3.7'
+- pypi: https://files.pythonhosted.org/packages/7e/d4/7ebdbd03970677812aac39c869717059dbb71a4cfc033ca6e5221787892c/click-8.1.8-py3-none-any.whl
+  name: click
+  version: 8.1.8
+  sha256: 63c132bbbed01578a06712a2d1f497bb62d9c1c0d329b7903a866228027263b2
+  requires_dist:
+  - colorama ; sys_platform == 'win32'
+  - importlib-metadata ; python_full_version < '3.8'
+  requires_python: '>=3.7'
 - pypi: https://files.pythonhosted.org/packages/98/78/01c019cdb5d6498122777c1a43056ebb3ebfeef2076d9d026bfe15583b2b/click-8.3.1-py3-none-any.whl
   name: click
   version: 8.3.1
@@ -4566,6 +4618,21 @@ packages:
   requires_dist:
   - colorama ; sys_platform == 'win32'
   requires_python: '>=3.10'
+- pypi: https://files.pythonhosted.org/packages/75/45/54bb2d8d4138964a94bef6e9afe48b0be4705ba66ac442ae7d8a8dc4ffef/click_option_group-0.5.9-py3-none-any.whl
+  name: click-option-group
+  version: 0.5.9
+  sha256: ad2599248bd373e2e19bec5407967c3eec1d0d4fc4a5e77b08a0481e75991080
+  requires_dist:
+  - click>=7.0
+  - pre-commit ; extra == 'dev'
+  - pytest ; extra == 'dev'
+  - m2r2 ; extra == 'docs'
+  - pallets-sphinx-themes ; extra == 'docs'
+  - sphinx ; extra == 'docs'
+  - pytest ; extra == 'test'
+  - pytest ; extra == 'test-cov'
+  - pytest-cov ; extra == 'test-cov'
+  requires_python: '>=3.7'
 - pypi: https://files.pythonhosted.org/packages/d1/d6/3965ed04c63042e047cb6a3e6ed1a63a35087b6a609aa3a15ed8ac56c221/colorama-0.4.6-py2.py3-none-any.whl
   name: colorama
   version: 0.4.6
@@ -5454,6 +5521,19 @@ packages:
   - transformers>=4.32.1 ; extra == 'all'
   - future ; extra == 'all'
   - triton==1.0.0 ; extra == 'all'
+- pypi: https://files.pythonhosted.org/packages/84/d0/205d54408c08b13550c733c4b85429e7ead111c7f0014309637425520a9a/deprecated-1.3.1-py2.py3-none-any.whl
+  name: deprecated
+  version: 1.3.1
+  sha256: 597bfef186b6f60181535a29fbe44865ce137a5079f295b479886c82729d5f3f
+  requires_dist:
+  - wrapt>=1.10,<3
+  - inspect2 ; python_full_version < '3'
+  - tox ; extra == 'dev'
+  - pytest ; extra == 'dev'
+  - pytest-cov ; extra == 'dev'
+  - bump2version<1 ; extra == 'dev'
+  - setuptools ; python_full_version >= '3.12' and extra == 'dev'
+  requires_python: '>=2.7,!=3.0.*,!=3.1.*,!=3.2.*,!=3.3.*'
 - pypi: https://files.pythonhosted.org/packages/c9/d4/8cbb857612ca69763ee4f4f97c7b91659df1d373d62237cb9c772e55ae97/dm_tree-0.1.8-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
   name: dm-tree
   version: 0.1.8
@@ -5483,6 +5563,11 @@ packages:
   version: 0.22.4
   sha256: d0013f540772d1420576855455d050a2180186c91c15779301ac2ccb3eeb68de
   requires_python: '>=3.9'
+- pypi: https://files.pythonhosted.org/packages/1a/91/e0d457ee03ec33d79ee2cd8d212debb1bc21dfb99728ae35efdb5832dc22/dotty_dict-1.3.1-py3-none-any.whl
+  name: dotty-dict
+  version: 1.3.1
+  sha256: 5022d234d9922f13aa711b4950372a06a6d64cb6d6db9ba43d0ba133ebfce31f
+  requires_python: '>=3.5,<4.0'
 - pypi: https://files.pythonhosted.org/packages/44/5a/f0b9ad6c0a9017e62d4735daaeb11ba3b6c009d69a26141b258cd37b5588/einops-0.8.0-py3-none-any.whl
   name: einops
   version: 0.8.0
@@ -6175,6 +6260,27 @@ packages:
   sha256: 528a6efe9c6576ace3b33cfde531f177a17e791ff365039582620b6ad9fbe441
   requires_dist:
   - msgpack
+- pypi: https://files.pythonhosted.org/packages/a4/ed/1f1afb2e9e7f38a545d628f864d562a5ae64fe6f7a10e28ffb9b185b4e89/importlib_resources-6.5.2-py3-none-any.whl
+  name: importlib-resources
+  version: 6.5.2
+  sha256: 789cfdc3ed28c78b67a06acb8126751ced69a3d5f79c095a98298cd8a760ccec
+  requires_dist:
+  - zipp>=3.1.0 ; python_full_version < '3.10'
+  - pytest>=6,!=8.1.* ; extra == 'test'
+  - zipp>=3.17 ; extra == 'test'
+  - jaraco-test>=5.4 ; extra == 'test'
+  - sphinx>=3.5 ; extra == 'doc'
+  - jaraco-packaging>=9.3 ; extra == 'doc'
+  - rst-linker>=1.9 ; extra == 'doc'
+  - furo ; extra == 'doc'
+  - sphinx-lint ; extra == 'doc'
+  - jaraco-tidelift>=1.4 ; extra == 'doc'
+  - pytest-checkdocs>=2.4 ; extra == 'check'
+  - pytest-ruff>=0.2.1 ; sys_platform != 'cygwin' and extra == 'check'
+  - pytest-cov ; extra == 'cover'
+  - pytest-enabler>=2.2 ; extra == 'enabler'
+  - pytest-mypy ; extra == 'type'
+  requires_python: '>=3.9'
 - pypi: https://files.pythonhosted.org/packages/cb/b1/3846dd7f199d53cb17f49cba7e651e9ce294d8497c8c150530ed11865bb8/iniconfig-2.3.0-py3-none-any.whl
   name: iniconfig
   version: 2.3.0
@@ -9934,6 +10040,65 @@ packages:
   requires_dist:
   - click>=5.0 ; extra == 'cli'
   requires_python: '>=3.9'
+- pypi: https://files.pythonhosted.org/packages/34/bd/b0d440685fbcafee462bed793a74aea88541887c4c30556a55ac64914b8d/python_gitlab-6.5.0-py3-none-any.whl
+  name: python-gitlab
+  version: 6.5.0
+  sha256: 494e1e8e5edd15286eaf7c286f3a06652688f1ee20a49e2a0218ddc5cc475e32
+  requires_dist:
+  - requests>=2.32.0
+  - requests-toolbelt>=1.0.0
+  - argcomplete>=1.10.0,<3 ; extra == 'autocompletion'
+  - pyyaml>=6.0.1 ; extra == 'yaml'
+  - gql[httpx]>=3.5.0,<4 ; extra == 'graphql'
+  requires_python: '>=3.9.0'
+- pypi: https://files.pythonhosted.org/packages/6b/01/ada29a1215df601bded0a2efd3b6d53864a0a9e0a9ea52aeaebe14fd03fd/python_semantic_release-10.5.3-py3-none-any.whl
+  name: python-semantic-release
+  version: 10.5.3
+  sha256: 1be0e07c36fa1f1ec9da4f438c1f6bbd7bc10eb0d6ac0089b0643103708c2823
+  requires_dist:
+  - click~=8.1.0
+  - click-option-group~=0.5
+  - gitpython~=3.0
+  - requests~=2.25
+  - jinja2~=3.1
+  - python-gitlab>=4.0.0,<7.0.0
+  - tomlkit~=0.13.0
+  - dotty-dict~=1.3
+  - importlib-resources~=6.0
+  - pydantic~=2.0
+  - rich~=14.0
+  - shellingham~=1.5
+  - deprecated~=1.2
+  - build~=1.2 ; extra == 'build'
+  - tomlkit~=0.13.0 ; extra == 'build'
+  - sphinx~=7.4 ; extra == 'docs'
+  - sphinxcontrib-apidoc==0.6.0 ; extra == 'docs'
+  - sphinx-autobuild==2024.2.4 ; extra == 'docs'
+  - furo~=2025.9 ; extra == 'docs'
+  - coverage[toml]~=7.0 ; extra == 'test'
+  - filelock~=3.15 ; extra == 'test'
+  - flatdict~=4.0 ; extra == 'test'
+  - freezegun~=1.5 ; extra == 'test'
+  - pyyaml~=6.0 ; extra == 'test'
+  - pytest~=8.3 ; extra == 'test'
+  - pytest-clarity~=1.0 ; extra == 'test'
+  - pytest-cov>=5.0.0,<8.0.0 ; extra == 'test'
+  - pytest-env~=1.0 ; extra == 'test'
+  - pytest-lazy-fixtures~=1.4 ; extra == 'test'
+  - pytest-mock~=3.0 ; extra == 'test'
+  - pytest-order~=1.3 ; extra == 'test'
+  - pytest-pretty~=1.2 ; extra == 'test'
+  - pytest-xdist~=3.0 ; extra == 'test'
+  - responses~=0.25.0 ; extra == 'test'
+  - requests-mock~=1.10 ; extra == 'test'
+  - pre-commit~=4.3 ; extra == 'dev'
+  - tox~=4.11 ; extra == 'dev'
+  - ruff==0.6.1 ; extra == 'dev'
+  - mypy==1.16.1 ; extra == 'mypy'
+  - types-deprecated~=1.2 ; extra == 'mypy'
+  - types-requests~=2.32.0 ; extra == 'mypy'
+  - types-pyyaml~=6.0 ; extra == 'mypy'
+  requires_python: ~=3.8
 - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.12-8_cp312.conda
   build_number: 8
   sha256: 80677180dd3c22deb7426ca89d6203f1c7f1f256f2d5a94dc210f6e758229809
@@ -10263,6 +10428,13 @@ packages:
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   - chardet>=3.0.2,<6 ; extra == 'use-chardet-on-py3'
   requires_python: '>=3.9'
+- pypi: https://files.pythonhosted.org/packages/3f/51/d4db610ef29373b879047326cbf6fa98b6c1969d6f6dc423279de2b1be2c/requests_toolbelt-1.0.0-py2.py3-none-any.whl
+  name: requests-toolbelt
+  version: 1.0.0
+  sha256: cccfdd665f0a24fcf4726e690f65639d272bb0637b9b92dfd91a5568ccf6bd06
+  requires_dist:
+  - requests>=2.0.1,<3.0.0
+  requires_python: '>=2.7,!=3.0.*,!=3.1.*,!=3.2.*,!=3.3.*'
 - pypi: https://files.pythonhosted.org/packages/25/7a/b0178788f8dc6cafce37a212c99565fa1fe7872c70c6c9c1e1a372d9d88f/rich-14.2.0-py3-none-any.whl
   name: rich
   version: 14.2.0
@@ -10313,7 +10485,7 @@ packages:
 - pypi: ./
   name: sampleworks
   version: 0.1.0
-  sha256: 9ed5c46ba96626fadd3eda042d20509717b0744b6ac227e75f2eb1b0c2908803
+  sha256: f15242f470d2699b08b7c27599b69e13fdbd1852f1650a4570d71bcacf895c21
   requires_dist:
   - atomworks[ml]==2.1.1
   - python-dotenv
@@ -10836,6 +11008,11 @@ packages:
   version: 5.0.2
   sha256: b30115f0def7d7531d22a0fb6502488d879e75b260a9db4d0819cfb25403af5e
   requires_python: '>=3.7'
+- pypi: https://files.pythonhosted.org/packages/c1/d4/59e74daffcb57a07668852eeeb6035af9f32cbfd7a1d2511f17d2fe6a738/smmap-5.0.3-py3-none-any.whl
+  name: smmap
+  version: 5.0.3
+  sha256: c106e05d5a61449cf6ba9a1e650227ecfb141590d2a98412103ff35d89fc7b2f
+  requires_python: '>=3.7'
 - conda: https://conda.anaconda.org/conda-forge/linux-64/snappy-1.2.2-h03e3b7b_1.conda
   sha256: 48f3f6a76c34b2cfe80de9ce7f2283ecb55d5ed47367ba91e8bb8104e12b8f11
   md5: 98b6c9dc80eb87b2519b97bcf7e578dd
@@ -10947,11 +11124,6 @@ packages:
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   sha256: c89c649d79ee40629a9fda55f8ace8c6a1b42deb912b2a8fd8d942ddadb606b0
   requires_python: '>=3.8'
-- pypi: https://files.pythonhosted.org/packages/b5/11/87d6d29fb5d237229d67973a6c9e06e048f01cf4994dee194ab0ea841814/tomlkit-0.14.0-py3-none-any.whl
-  name: tomlkit
-  version: 0.14.0
-  sha256: 592064ed85b40fa213469f81ac584f67a4f2992509a7c3ea2d632208623a3680
-  requires_python: '>=3.9'
 - pypi: https://files.pythonhosted.org/packages/fb/12/5911ae3eeec47800503a238d971e51722ccea5feb8569b735184d5fcdbc0/toolz-1.1.0-py3-none-any.whl
   name: toolz
   version: 1.1.0
@@ -11241,16 +11413,16 @@ packages:
   - shellingham>=1.3.0
   - rich>=10.11.0
   requires_python: '>=3.9'
-- pypi: https://files.pythonhosted.org/packages/85/d0/4da85c2a45054bb661993c93524138ace4956cb075a7ae0c9d1deadc331b/typer-0.24.0-py3-none-any.whl
+- pypi: https://files.pythonhosted.org/packages/d5/91/9b286ab899c008c2cb05e8be99814807e7fbbd33f0c0c960470826e5ac82/typer-0.23.1-py3-none-any.whl
   name: typer
-  version: 0.24.0
-  sha256: 5fc435a9c8356f6160ed6e85a6301fdd6e3d8b2851da502050d1f92c5e9eddc8
+  version: 0.23.1
+  sha256: 3291ad0d3c701cbf522012faccfbb29352ff16ad262db2139e6b01f15781f14e
   requires_dist:
-  - click>=8.2.1
+  - click>=8.0.0
   - shellingham>=1.3.0
-  - rich>=12.3.0
+  - rich>=10.11.0
   - annotated-doc>=0.0.2
-  requires_python: '>=3.10'
+  requires_python: '>=3.9'
 - pypi: https://files.pythonhosted.org/packages/1c/12/709ea261f2bf91ef0a26a9eed20f2623227a8ed85610c1e54c5805692ecb/types_requests-2.32.4.20260107-py3-none-any.whl
   name: types-requests
   version: 2.32.4.20260107
@@ -11592,6 +11764,14 @@ packages:
   - pytest ; extra == 'dev'
   - setuptools ; extra == 'dev'
   requires_python: '>=3.8'
+- pypi: https://files.pythonhosted.org/packages/af/aa/ead46a88f9ec3a432a4832dfedb84092fc35af2d0ba40cd04aea3889f247/wrapt-2.1.2-cp312-cp312-manylinux1_x86_64.manylinux_2_28_x86_64.manylinux_2_5_x86_64.whl
+  name: wrapt
+  version: 2.1.2
+  sha256: c20b757c268d30d6215916a5fa8461048d023865d888e437fab451139cad6c8e
+  requires_dist:
+  - pytest ; extra == 'dev'
+  - setuptools ; extra == 'dev'
+  requires_python: '>=3.9'
 - conda: https://conda.anaconda.org/conda-forge/linux-64/xcb-util-0.4.1-h4f16b4b_2.conda
   sha256: ad8cab7e07e2af268449c2ce855cbb51f43f4664936eff679b1f3862e6e4b01d
   md5: fdc27cb255a7a2cc73b7919a968b48f0
diff --git a/pyproject.toml b/pyproject.toml
index e409630f..77775bcc 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -16,7 +16,7 @@ analysis = [
   "seaborn"
 ]
 boltz = ["boltz", "cuequivariance-torch", "cuequivariance-ops-torch-cu12", "rdkit>=2025.3.6"]
-dev = ["pytest", "pytest-cov", "mypy", "prek", "ty", "ruff", "pytest-loguru"]
+dev = ["pytest", "pytest-cov", "mypy", "prek", "ty", "ruff", "pytest-loguru", "python-semantic-release"]
 protenix = ["protenix>=0.6.3", "einx", "triton"]
 
 [project]
@@ -146,6 +146,27 @@ order-by-type = false
 [tool.ruff.lint.per-file-ignores]
 "*.mo.py" = ["ALL"]
 
+[tool.semantic_release]
+allow_zero_version = true
+commit_message = "{version}\n\nAutomatically generated by python-semantic-release"
+commit_parser = "conventional"
+major_on_zero = false
+tag_format = "v{version}"
+version_toml = ["pyproject.toml:project.version"]
+
+[tool.semantic_release.changelog]
+mode = "update"
+
+[tool.semantic_release.changelog.default_templates]
+changelog_file = "CHANGELOG.md"
+output_format = "md"
+
+[tool.semantic_release.publish]
+upload_to_vcs_release = true
+
+[tool.semantic_release.remote]
+type = "github"
+
 [tool.ty.environment]
 python-version = "3.11"