diff --git a/.github/workflows/lint.yml b/.github/workflows/lint.yml new file mode 100644 index 0000000..ac74403 --- /dev/null +++ b/.github/workflows/lint.yml @@ -0,0 +1,32 @@ +name: ruff + +on: [push] + +jobs: + build: + runs-on: ubuntu-latest + strategy: + matrix: + python-version: ["3.11"] + + steps: + - uses: actions/checkout@v4 + - name: Set up Python ${{ matrix.python-version }} + uses: actions/setup-python@v5 + with: + python-version: ${{ matrix.python-version }} + + - name: Install dependencies + run: | + python -m pip install --upgrade pip + + - name: Lint with Ruff + run: | + pip install ruff + ruff check --output-format=github . + + - name: Upload coverage to Codecov + uses: codecov/codecov-action@v3 + with: + file: ./coverage.xml + flags: unittests diff --git a/.github/workflows/mypy.yml b/.github/workflows/mypy.yml new file mode 100644 index 0000000..d65c9c9 --- /dev/null +++ b/.github/workflows/mypy.yml @@ -0,0 +1,27 @@ +name: mypy + +on: [push] + +jobs: + build: + runs-on: ubuntu-latest + strategy: + matrix: + python-version: ["3.11"] + + steps: + - uses: actions/checkout@v4 + - name: Set up Python ${{ matrix.python-version }} + uses: actions/setup-python@v5 + with: + python-version: ${{ matrix.python-version }} + + - name: Install dependencies + run: | + python -m pip install --upgrade pip + + - name: mypy + run: | + pip install mypy + mypy --install-types --non-interactive meteor/ test/ + mypy meteor/ test/ diff --git a/.github/workflows/tests.yml b/.github/workflows/tests.yml new file mode 100644 index 0000000..87ef7f0 --- /dev/null +++ b/.github/workflows/tests.yml @@ -0,0 +1,33 @@ +name: tests + +on: [push] + +jobs: + build: + runs-on: ubuntu-latest + strategy: + matrix: + python-version: ["3.11"] + + steps: + - uses: actions/checkout@v4 + - name: Set up Python ${{ matrix.python-version }} + uses: actions/setup-python@v5 + with: + python-version: ${{ matrix.python-version }} + + - name: Install dependencies + run: | + python -m pip install --upgrade pip + + - name: Test with pytest + run: | + pip install pytest pytest-cov + pip install . + pytest test/ + + - name: Upload coverage to Codecov + uses: codecov/codecov-action@v3 + with: + file: ./coverage.xml + flags: unittests diff --git a/.gitignore b/.gitignore new file mode 100644 index 0000000..82f9275 --- /dev/null +++ b/.gitignore @@ -0,0 +1,162 @@ +# Byte-compiled / optimized / DLL files +__pycache__/ +*.py[cod] +*$py.class + +# C extensions +*.so + +# Distribution / packaging +.Python +build/ +develop-eggs/ +dist/ +downloads/ +eggs/ +.eggs/ +lib/ +lib64/ +parts/ +sdist/ +var/ +wheels/ +share/python-wheels/ +*.egg-info/ +.installed.cfg +*.egg +MANIFEST + +# PyInstaller +# Usually these files are written by a python script from a template +# before PyInstaller builds the exe, so as to inject date/other infos into it. +*.manifest +*.spec + +# Installer logs +pip-log.txt +pip-delete-this-directory.txt + +# Unit test / coverage reports +htmlcov/ +.tox/ +.nox/ +.coverage +.coverage.* +.cache +nosetests.xml +coverage.xml +*.cover +*.py,cover +.hypothesis/ +.pytest_cache/ +cover/ + +# Translations +*.mo +*.pot + +# Django stuff: +*.log +local_settings.py +db.sqlite3 +db.sqlite3-journal + +# Flask stuff: +instance/ +.webassets-cache + +# Scrapy stuff: +.scrapy + +# Sphinx documentation +docs/_build/ + +# PyBuilder +.pybuilder/ +target/ + +# Jupyter Notebook +.ipynb_checkpoints + +# IPython +profile_default/ +ipython_config.py + +# pyenv +# For a library or package, you might want to ignore these files since the code is +# intended to run in multiple environments; otherwise, check them in: +# .python-version + +# pipenv +# According to pypa/pipenv#598, it is recommended to include Pipfile.lock in version control. +# However, in case of collaboration, if having platform-specific dependencies or dependencies +# having no cross-platform support, pipenv may install dependencies that don't work, or not +# install all needed dependencies. +#Pipfile.lock + +# poetry +# Similar to Pipfile.lock, it is generally recommended to include poetry.lock in version control. +# This is especially recommended for binary packages to ensure reproducibility, and is more +# commonly ignored for libraries. +# https://python-poetry.org/docs/basic-usage/#commit-your-poetrylock-file-to-version-control +#poetry.lock + +# pdm +# Similar to Pipfile.lock, it is generally recommended to include pdm.lock in version control. +#pdm.lock +# pdm stores project-wide configurations in .pdm.toml, but it is recommended to not include it +# in version control. +# https://pdm.fming.dev/latest/usage/project/#working-with-version-control +.pdm.toml +.pdm-python +.pdm-build/ + +# PEP 582; used by e.g. github.com/David-OConnor/pyflow and github.com/pdm-project/pdm +__pypackages__/ + +# Celery stuff +celerybeat-schedule +celerybeat.pid + +# SageMath parsed files +*.sage.py + +# Environments +.env +.venv +env/ +venv/ +ENV/ +env.bak/ +venv.bak/ + +# Spyder project settings +.spyderproject +.spyproject + +# Rope project settings +.ropeproject + +# mkdocs documentation +/site + +# mypy +.mypy_cache/ +.dmypy.json +dmypy.json + +# Pyre type checker +.pyre/ + +# pytype static type analyzer +.pytype/ + +# Cython debug symbols +cython_debug/ + +# PyCharm +# JetBrains specific template is maintained in a separate JetBrains.gitignore that can +# be found at https://github.com/github/gitignore/blob/main/Global/JetBrains.gitignore +# and can be added to the global gitignore or merged into this file. For a more nuclear +# option (not recommended) you can uncomment the following to ignore the entire idea folder. +#.idea/ diff --git a/LICENSE b/LICENSE new file mode 100644 index 0000000..7861ca3 --- /dev/null +++ b/LICENSE @@ -0,0 +1,21 @@ +MIT License + +Copyright (c) 2024 Alisia Fadini and T. J. Lane + +Permission is hereby granted, free of charge, to any person obtaining a copy +of this software and associated documentation files (the "Software"), to deal +in the Software without restriction, including without limitation the rights +to use, copy, modify, merge, publish, distribute, sublicense, and/or sell +copies of the Software, and to permit persons to whom the Software is +furnished to do so, subject to the following conditions: + +The above copyright notice and this permission notice shall be included in all +copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR +IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, +FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE +AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER +LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, +OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE +SOFTWARE. \ No newline at end of file diff --git a/pyproject.toml b/pyproject.toml new file mode 100644 index 0000000..263b9a1 --- /dev/null +++ b/pyproject.toml @@ -0,0 +1,20 @@ +[project] +name = "meteor" +description = "denoise crystallographic difference maps" +version = "2.0.0" +authors = [ + { name = "Alisia Fadini", email = "af840@cam.ac.uk" }, + { name = "Thomas Lane", email = "thomas.lane@desy.de" } +] +dependencies = [ + "reciprocalspaceship", +] + +[project.optional-dependencies] +dev = [ + "pre-commit", +] + +[build-system] +requires = ["setuptools >= 61.0"] +build-backend = "setuptools.build_meta" diff --git a/setup.py b/setup.py deleted file mode 100755 index 88f8a27..0000000 --- a/setup.py +++ /dev/null @@ -1,30 +0,0 @@ -DESCRIPTION = "Scripts for crystallographic electron density maps containing low occupancy species" -LONG_DESCRIPTION = """ -METEOR contains commandline scripts and functions for finding low occupancy species in crystallographic maps. -This module will be part of reciprocalspaceship and its "booster" package, rs-booster. -""" - -try: - from setuptools import setup, find_packages - -except ImportError: - from disutils.core import setup - - -setup( - name="meteor", - description=DESCRIPTION, - long_description=LONG_DESCRIPTION, - author="Alisia Fadini", - author_email="alisia.fadini15@imperial.ac.uk", - install_requires=["reciprocalspaceship", "matplotlib", "seaborn"], - packages=find_packages(), - entry_points={ - "console_scripts": [ - "meteor.bckgr_subtract=meteor.background_subtraction.make_Nbgmax_map:main", - "meteor.diffmap=meteor.background_subtraction.make_diffmap:main", - "meteor.tv_denoise=meteor.TV_filtering.tv_denoise_map:main", - "meteor.iterative_TV=meteor.TV_filtering.iterative_tv:main", - ] - }, -)