zarr-particle-tools 0.3.4__tar.gz
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- zarr_particle_tools-0.3.4/.github/workflows/conventional-commits.yml +22 -0
- zarr_particle_tools-0.3.4/.github/workflows/py-formatting.yml +26 -0
- zarr_particle_tools-0.3.4/.github/workflows/pytest.yml +105 -0
- zarr_particle_tools-0.3.4/.github/workflows/release-please.yml +64 -0
- zarr_particle_tools-0.3.4/.gitignore +219 -0
- zarr_particle_tools-0.3.4/.pre-commit-config.yaml +12 -0
- zarr_particle_tools-0.3.4/.release-please.manifest.json +3 -0
- zarr_particle_tools-0.3.4/CHANGELOG.md +54 -0
- zarr_particle_tools-0.3.4/CONTRIBUTING.md +159 -0
- zarr_particle_tools-0.3.4/LICENSE +21 -0
- zarr_particle_tools-0.3.4/PKG-INFO +283 -0
- zarr_particle_tools-0.3.4/README.md +222 -0
- zarr_particle_tools-0.3.4/SECURITY.md +3 -0
- zarr_particle_tools-0.3.4/pyproject.toml +84 -0
- zarr_particle_tools-0.3.4/pytest.ini +3 -0
- zarr_particle_tools-0.3.4/release-please.config.json +29 -0
- zarr_particle_tools-0.3.4/src/zarr_particle_tools/__init__.py +1 -0
- zarr_particle_tools-0.3.4/src/zarr_particle_tools/cli/__init__.py +0 -0
- zarr_particle_tools-0.3.4/src/zarr_particle_tools/cli/options.py +254 -0
- zarr_particle_tools-0.3.4/src/zarr_particle_tools/cli/types.py +58 -0
- zarr_particle_tools-0.3.4/src/zarr_particle_tools/core/backprojection.py +326 -0
- zarr_particle_tools-0.3.4/src/zarr_particle_tools/core/constants.py +89 -0
- zarr_particle_tools-0.3.4/src/zarr_particle_tools/core/ctf.py +172 -0
- zarr_particle_tools-0.3.4/src/zarr_particle_tools/core/data.py +180 -0
- zarr_particle_tools-0.3.4/src/zarr_particle_tools/core/dose.py +65 -0
- zarr_particle_tools-0.3.4/src/zarr_particle_tools/core/forwardprojection.py +340 -0
- zarr_particle_tools-0.3.4/src/zarr_particle_tools/core/helpers.py +202 -0
- zarr_particle_tools-0.3.4/src/zarr_particle_tools/core/mask.py +50 -0
- zarr_particle_tools-0.3.4/src/zarr_particle_tools/core/symmetry.py +500 -0
- zarr_particle_tools-0.3.4/src/zarr_particle_tools/core/symmetry_constants.py +289 -0
- zarr_particle_tools-0.3.4/src/zarr_particle_tools/generate/__init__.py +0 -0
- zarr_particle_tools-0.3.4/src/zarr_particle_tools/generate/cdp_cache.py +440 -0
- zarr_particle_tools-0.3.4/src/zarr_particle_tools/generate/cdp_generate_starfiles.py +746 -0
- zarr_particle_tools-0.3.4/src/zarr_particle_tools/generate/copick_generate_starfiles.py +95 -0
- zarr_particle_tools-0.3.4/src/zarr_particle_tools/pipeliner/__init__.py +0 -0
- zarr_particle_tools-0.3.4/src/zarr_particle_tools/pipeliner/subtomo_extract_pipeliner_job.py +77 -0
- zarr_particle_tools-0.3.4/src/zarr_particle_tools/pipeliner/subtomo_reconstruct_pipeliner_job.py +82 -0
- zarr_particle_tools-0.3.4/src/zarr_particle_tools/subtomo_extract.py +918 -0
- zarr_particle_tools-0.3.4/src/zarr_particle_tools/subtomo_reconstruct.py +810 -0
- zarr_particle_tools-0.3.4/src/zarr_particle_tools/tools/__init__.py +0 -0
- zarr_particle_tools-0.3.4/src/zarr_particle_tools/tools/compare_mrcs.py +307 -0
- zarr_particle_tools-0.3.4/tests/__init__.py +0 -0
- zarr_particle_tools-0.3.4/tests/conftest.py +94 -0
- zarr_particle_tools-0.3.4/tests/helpers/compare.py +143 -0
- zarr_particle_tools-0.3.4/tests/test_extract.py +190 -0
- zarr_particle_tools-0.3.4/tests/test_generate.py +166 -0
- zarr_particle_tools-0.3.4/tests/test_reconstruct.py +215 -0
- zarr_particle_tools-0.3.4/uv.lock +3296 -0
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# commonly ignored for libraries.
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#pixi.lock
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# Pixi creates a virtual environment in the .pixi directory, just like venv module creates one
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# in the .venv directory. It is recommended not to include this directory in version control.
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.pixi
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# PEP 582; used by e.g. github.com/David-OConnor/pyflow and github.com/pdm-project/pdm
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__pypackages__/
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# Celery stuff
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celerybeat-schedule
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celerybeat.pid
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*.sage.py
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# Environments
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.env
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.envrc
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.venv
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env/
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venv/
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ENV/
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env.bak/
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venv.bak/
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# Spyder project settings
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# Rope project settings
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.ropeproject
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# mkdocs documentation
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/site
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# mypy
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.dmypy.json
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dmypy.json
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cython_debug/
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# PyCharm
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# JetBrains specific template is maintained in a separate JetBrains.gitignore that can
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# be found at https://github.com/github/gitignore/blob/main/Global/JetBrains.gitignore
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# and can be added to the global gitignore or merged into this file. For a more nuclear
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# option (not recommended) you can uncomment the following to ignore the entire idea folder.
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#.idea/
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# Abstra
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# Ignore directories containing user credentials, local state, and settings.
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# Learn more at https://abstra.io/docs
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.abstra/
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# Visual Studio Code
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# Visual Studio Code specific template is maintained in a separate VisualStudioCode.gitignore
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# that can be found at https://github.com/github/gitignore/blob/main/Global/VisualStudioCode.gitignore
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# and can be added to the global gitignore or merged into this file. However, if you prefer,
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# you could uncomment the following to ignore the entire vscode folder
|
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# .vscode/
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# Ruff stuff:
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.ruff_cache/
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# PyPI configuration file
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.pypirc
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# Cursor
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# Cursor is an AI-powered code editor. `.cursorignore` specifies files/directories to
|
|
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# exclude from AI features like autocomplete and code analysis. Recommended for sensitive data
|
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# refer to https://docs.cursor.com/context/ignore-files
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.cursorignore
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.cursorindexingignore
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# Marimo
|
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marimo/_static/
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marimo/_lsp/
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__marimo__/
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# analysis results
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mrc_comparison_results*/
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# test output files
|
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tests/output/
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# test data (input) files
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tests/data/
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# demo scripts and whatnot
|
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demo/
|
|
@@ -0,0 +1,54 @@
|
|
|
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|
+
# Changelog
|
|
2
|
+
|
|
3
|
+
## [0.3.4](https://github.com/czimaginginstitute/zarr-particle-tools/compare/zarr-particle-tools-v0.3.3...zarr-particle-tools-v0.3.4) (2025-11-17)
|
|
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|
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+
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|
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+
### 🐞 Bug Fixes
|
|
7
|
+
|
|
8
|
+
* Remove CCPEM-pipeliner extra dependency. ([#16](https://github.com/czimaginginstitute/zarr-particle-tools/issues/16)) ([1ca9f32](https://github.com/czimaginginstitute/zarr-particle-tools/commit/1ca9f3260bc47613caba2f90efb4d64433bccba2))
|
|
9
|
+
|
|
10
|
+
## [0.3.3](https://github.com/czimaginginstitute/zarr-particle-tools/compare/zarr-particle-tools-v0.3.2...zarr-particle-tools-v0.3.3) (2025-11-17)
|
|
11
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+
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|
+
|
|
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|
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### 🧹 Miscellaneous Chores
|
|
14
|
+
|
|
15
|
+
* Enable publishing workflow for PyPI ([#14](https://github.com/czimaginginstitute/zarr-particle-tools/issues/14)) ([3b1fa32](https://github.com/czimaginginstitute/zarr-particle-tools/commit/3b1fa32e61150e758adc92bd79e6d2966c4546b5))
|
|
16
|
+
|
|
17
|
+
## [0.3.2](https://github.com/czimaginginstitute/zarr-particle-tools/compare/zarr-particle-tools-v0.3.1...zarr-particle-tools-v0.3.2) (2025-11-17)
|
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|
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|
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### 🧹 Miscellaneous Chores
|
|
21
|
+
|
|
22
|
+
* Address medium security vulnerabilities. ([#11](https://github.com/czimaginginstitute/zarr-particle-tools/issues/11)) ([bdd500b](https://github.com/czimaginginstitute/zarr-particle-tools/commit/bdd500b5a0ac668169544d8d3dad7fa125af8147))
|
|
23
|
+
|
|
24
|
+
## [0.3.1](https://github.com/czimaginginstitute/zarr-particle-tools/compare/zarr-particle-tools-v0.3.0...zarr-particle-tools-v0.3.1) (2025-11-17)
|
|
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### 🐞 Bug Fixes
|
|
28
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+
|
|
29
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+
* add CONTRIBUTING.md ([#8](https://github.com/czimaginginstitute/zarr-particle-tools/issues/8)) ([d1a6a07](https://github.com/czimaginginstitute/zarr-particle-tools/commit/d1a6a071c10ba2a48c973dda187155d6220957f2))
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* use caching for pytest only on main ([#7](https://github.com/czimaginginstitute/zarr-particle-tools/issues/7)) ([c2f7f99](https://github.com/czimaginginstitute/zarr-particle-tools/commit/c2f7f99218f145fac2f5ca2e6e3671cf431de506))
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+
|
|
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## [0.3.0](https://github.com/czimaginginstitute/zarr-particle-tools/compare/zarr-particle-tools-v0.2.0...zarr-particle-tools-v0.3.0) (2025-11-14)
|
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### ✨ Features
|
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* add rich logging, minor README updates, add tests & bugfix extraction from data portal ([#4](https://github.com/czimaginginstitute/zarr-particle-tools/issues/4)) ([b9feb7e](https://github.com/czimaginginstitute/zarr-particle-tools/commit/b9feb7e90464dfb33e09e7650b319ecb849ba624))
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### 🐞 Bug Fixes
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+
|
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* pytest caching ([#5](https://github.com/czimaginginstitute/zarr-particle-tools/issues/5)) ([8102fd9](https://github.com/czimaginginstitute/zarr-particle-tools/commit/8102fd9297085fafcfb912f1cba7c44a90ec3f5e))
|
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+
|
|
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+
## [0.2.0](https://github.com/czimaginginstitute/zarr-particle-tools/compare/zarr-particle-tools-v0.1.0...zarr-particle-tools-v0.2.0) (2025-11-14)
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### ✨ Features
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+
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+
* setup ci/cd pytest and improve tests ([#2](https://github.com/czimaginginstitute/zarr-particle-tools/issues/2)) ([552c2ad](https://github.com/czimaginginstitute/zarr-particle-tools/commit/552c2ad1a51eed3ba637cd68524c542d00c97b37))
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### 🧹 Miscellaneous Chores
|
|
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+
|
|
54
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+
* add RP, prep for open source ([#1](https://github.com/czimaginginstitute/zarr-particle-tools/issues/1)) ([add0ae1](https://github.com/czimaginginstitute/zarr-particle-tools/commit/add0ae1ba0ba1ff3b93751b153ae18ec344e492f))
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# Contributing to zarr-particle-tools
|
|
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|
+
|
|
3
|
+
Thank you for your interest in contributing to zarr-particle-tools! This document provides guidelines and instructions for contributing to the project.
|
|
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|
+
|
|
5
|
+
## Ways to Contribute
|
|
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|
+
|
|
7
|
+
There are many ways to contribute to zarr-particle-tools:
|
|
8
|
+
|
|
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|
+
- **Report bugs**: Open an issue describing the bug and how to reproduce it
|
|
10
|
+
- **Suggest features**: Open an issue describing the feature you'd like to see
|
|
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|
+
- **Improve documentation**: Fix typos, clarify instructions, or add examples
|
|
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|
+
- **Write tests**: Increase test coverage or add tests for edge cases
|
|
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|
+
- **Fix bugs**: Submit a pull request fixing an open issue
|
|
14
|
+
- **Add features**: Implement new functionality or address limitations listed in the README
|
|
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|
+
|
|
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## Getting Started
|
|
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|
+
|
|
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|
+
### Development Setup
|
|
19
|
+
|
|
20
|
+
1. **Fork and clone the repository**:
|
|
21
|
+
```bash
|
|
22
|
+
git clone git@github.com:YOUR-USERNAME/zarr-particle-tools.git
|
|
23
|
+
cd zarr-particle-tools
|
|
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|
+
```
|
|
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|
+
|
|
26
|
+
2. **Create a conda environment** (recommended):
|
|
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|
+
```bash
|
|
28
|
+
conda create -n zarr-particle-tools-dev python=3.12
|
|
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|
+
conda activate zarr-particle-tools-dev
|
|
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|
+
pip install uv
|
|
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|
+
```
|
|
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|
+
|
|
33
|
+
3. **Install the package in development mode**:
|
|
34
|
+
```bash
|
|
35
|
+
uv pip install -e .[dev]
|
|
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|
+
```
|
|
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|
+
|
|
38
|
+
4. **Set up pre-commit hooks**:
|
|
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|
+
```bash
|
|
40
|
+
pre-commit install
|
|
41
|
+
```
|
|
42
|
+
|
|
43
|
+
This will automatically run code formatters and linters before each commit.
|
|
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|
+
|
|
45
|
+
### Download Test Data (Optional)
|
|
46
|
+
|
|
47
|
+
To run the full test suite, you'll need to download the test data:
|
|
48
|
+
|
|
49
|
+
```bash
|
|
50
|
+
mkdir -p tests/data
|
|
51
|
+
cd tests/data
|
|
52
|
+
|
|
53
|
+
# Download test data from Zenodo
|
|
54
|
+
curl -L --fail --retry 5 --retry-delay 5 --continue-at - \
|
|
55
|
+
-o zarr_particle_tools_test_data_large.tar.gz \
|
|
56
|
+
"https://zenodo.org/records/17338016/files/zarr_particle_tools_test_data_large.tar.gz?download=1"
|
|
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|
+
curl -L --fail --retry 5 --retry-delay 5 --continue-at - \
|
|
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|
+
-o zarr_particle_tools_test_data_small.tar.gz \
|
|
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|
+
"https://zenodo.org/records/17338016/files/zarr_particle_tools_test_data_small.tar.gz?download=1"
|
|
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+
|
|
61
|
+
# Extract
|
|
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|
+
for f in *.tar.gz; do tar -xzf "$f"; done
|
|
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|
+
```
|
|
64
|
+
|
|
65
|
+
## Development Workflow
|
|
66
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+
|
|
67
|
+
### Making Changes
|
|
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+
|
|
69
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+
1. **Create a new branch** for your changes:
|
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+
```bash
|
|
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+
git checkout -b your-feature-branch
|
|
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|
+
```
|
|
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|
+
|
|
74
|
+
2. **Make your changes** following the code style guidelines below
|
|
75
|
+
|
|
76
|
+
3. **Run tests** to ensure your changes don't break existing functionality:
|
|
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|
+
```bash
|
|
78
|
+
pytest
|
|
79
|
+
```
|
|
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|
+
|
|
81
|
+
4. **Commit your changes** with a clear, descriptive commit message:
|
|
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|
+
```bash
|
|
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+
git add .
|
|
84
|
+
git commit -m "Add feature X" -m "Detailed description of changes"
|
|
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|
+
```
|
|
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|
+
|
|
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+
5. **Push to your fork**:
|
|
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|
+
```bash
|
|
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git push origin your-feature-branch
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```
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### Code Style
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This project uses automated code formatting and linting tools:
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- **[Black](https://black.readthedocs.io/)**: Code formatter with line length 120
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- **[Ruff](https://docs.astral.sh/ruff/)**: Fast Python linter
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Pre-commit hooks will automatically format your code when you commit. You can also run these tools manually:
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```bash
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# Format code with Black
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black src/ tests/
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# Run Ruff linter
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ruff check src/ tests/ --fix
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```
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### Code Guidelines
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- Follow PEP 8 style guidelines (enforced by Ruff)
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- Write clear, descriptive variable and function names
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- Add docstrings to all public functions and classes
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- Keep functions focused and modular
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- Add type hints where appropriate
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- Comment complex logic or algorithms
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### Testing
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- Write tests for new features or bug fixes
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- Place tests in the `tests/` directory
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- Run the test suite with `pytest`
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- Run tests in parallel with `pytest -n auto` (requires pytest-xdist)
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- Ensure all tests pass before submitting a pull request
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The test suite compares output with RELION 5.0 to ensure numerical precision. Different tolerance levels are used for:
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- float16 data (relaxed tolerance due to reduced precision)
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- Experimental data (relaxed tolerance due to noise)
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### Documentation
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- Update the README.md if you add new features or change existing behavior
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- Add examples for new command-line options
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- Update docstrings for modified functions
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- Add entries to CHANGELOG.md for notable changes
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## Submitting a Pull Request
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1. **Ensure your code passes all tests** and follows the code style guidelines
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2. **Update documentation** as needed
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3. **Push your changes** to your fork
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4. **Open a pull request** against the `main` branch of the main repository
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5. **Describe your changes** in the pull request description:
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- What problem does it solve?
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- What changes did you make?
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- Are there any breaking changes?
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- Have you added tests?
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## Code of Conduct
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This project adheres to the Contributor Covenant [code of conduct](https://github.com/chanzuckerberg/.github/blob/main/CODE_OF_CONDUCT.md). By participating, you are expected to uphold this code. Please report unacceptable behavior to [opensource@chanzuckerberg.com](mailto:opensource@chanzuckerberg.com).
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## Security Issues
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If you believe you have found a security issue, please responsibly disclose by contacting us at [security@chanzuckerberg.com](mailto:security@chanzuckerberg.com). Do not open a public issue.
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## License
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By contributing to zarr-particle-tools, you agree that your contributions will be licensed under the [MIT License](LICENSE).
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MIT License
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Copyright (c) 2025 Chan Zuckerberg Imaging Institute (CZII)
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Permission is hereby granted, free of charge, to any person obtaining a copy
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of this software and associated documentation files (the "Software"), to deal
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in the Software without restriction, including without limitation the rights
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to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
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copies of the Software, and to permit persons to whom the Software is
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furnished to do so, subject to the following conditions:
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The above copyright notice and this permission notice shall be included in all
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copies or substantial portions of the Software.
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THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
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IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
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FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
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AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
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LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
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OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
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SOFTWARE.
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