diff --git a/.gitignore b/.gitignore index eac40d1d7..63a886e56 100644 --- a/.gitignore +++ b/.gitignore @@ -44,4 +44,5 @@ workflows/maxquant/out/ # builds docs/_* -docs/source \ No newline at end of file +docs/source +build \ No newline at end of file diff --git a/environment.yml b/environment.yml index 148f8610d..34680a89c 100644 --- a/environment.yml +++ b/environment.yml @@ -8,7 +8,7 @@ channels: - fastai - plotly dependencies: - - biopython # Aligner + # - biopython # Aligner - python=3.8 - numpy=1.20 - pandas=1 @@ -71,6 +71,8 @@ dependencies: - pytest - pytest-cov - jupytext + - flake8 + - flake8-bugbear - pip: - -e . - mrmr-selection diff --git a/pyproject.toml b/pyproject.toml new file mode 100644 index 000000000..07de284aa --- /dev/null +++ b/pyproject.toml @@ -0,0 +1,3 @@ +[build-system] +requires = ["setuptools", "wheel"] +build-backend = "setuptools.build_meta" \ No newline at end of file diff --git a/setup.cfg b/setup.cfg new file mode 100644 index 000000000..afa297c30 --- /dev/null +++ b/setup.cfg @@ -0,0 +1,43 @@ +[metadata] +name = pimms +version = attr:vaep.__version__ +description = Imputing (MS-based prote-) omics data using self supervised deep learning models +long_description = file: README.md +long_description_content_type = text/markdown +url = https://github.com/RasmussenLab/pimms +author = Henry Webel +author_email = "Henry Webel" +license = gpl-3.0 +license_files = LICENSE +classifiers = + License :: OSI Approved :: GPL 3.0 LICENSE + Intended Audience :: Proteomics + Intended Audience :: Healthcare Industry + Intended Audience :: Science/Research + Programming Language :: Python :: 3 + Topic :: Scientific/Engineering :: Bio-Informatics +[options] +# package_dir = +packages = find: +include_package_data = True +install_requires = + numpy + matplotlib + pandas>=1.4 + plotly + torch<2 + scikit-learn>=1.0 + scipy + seaborn + fastai + omegaconf + tqdm + +[options.packages.find] +# where = vaep +exclude = + test* + + +[flake8] +max_line_length = 120 \ No newline at end of file diff --git a/setup.py b/setup.py index ea17c567e..8ab824cc7 100644 --- a/setup.py +++ b/setup.py @@ -1,35 +1,2 @@ -from setuptools import setup, find_packages -setup( - name="vaep", - version="0.1", - packages=find_packages(), - # scripts=['say_hello.py'], - - # Project uses reStructuredText, so ensure that the docutils get - # installed or upgraded on the target machine - install_requires=['docutils>=0.3'], - - package_data={ - # If any package contains *.txt or *.rst files, include them: - '': ['*.txt', '*.rst'], - # And include any *.msg files found in the 'hello' package, too: - 'hello': ['*.msg'], - }, - - # metadata to display on PyPI - author="Henry Webel", - author_email="henry.webel@sund.ku.dk", - description="Variational Autoencoder for Proteomics data.", - keywords="proteomics", - # url="http://example.com/HelloWorld/", # project home page, if any - # project_urls={ - # "Bug Tracker": "https://bugs.example.com/HelloWorld/", - # "Documentation": "https://docs.example.com/HelloWorld/", - # "Source Code": "https://code.example.com/HelloWorld/", - # }, - # classifiers=[ - # 'License :: OSI Approved :: Python Software Foundation License' - # ] - - # could also include long_description, download_url, etc. -) \ No newline at end of file +from setuptools import setup +setup() \ No newline at end of file diff --git a/vaep/__init__.py b/vaep/__init__.py index 0378b3aa4..1b7375a3f 100644 --- a/vaep/__init__.py +++ b/vaep/__init__.py @@ -20,6 +20,9 @@ from . import nb +__license__ = 'GPLv3' +__version__ = (0, 0, 1) + ## set some defaults class IntArrayFormatter(pf.GenericArrayFormatter): def _format_strings(self): diff --git a/vaep/tests/test_tf_board.py b/vaep/tests/test_tf_board.py deleted file mode 100644 index 3bbea3398..000000000 --- a/vaep/tests/test_tf_board.py +++ /dev/null @@ -1,20 +0,0 @@ -from vaep.tf_board import TensorboardModelNamer -from vaep.transform import StandardScaler -import pytest - -def test_TensorboardModelNamer(): - expected = 'model_hl01_12_13_14_scaler' - - tensorboard_model_namer = TensorboardModelNamer(prefix_folder='experiment') - - assert tensorboard_model_namer.get_model_name( - hidden_layers=1, neurons=[12, 13, 14], scaler='scaler') == expected - assert tensorboard_model_namer.get_model_name( - hidden_layers=1, neurons='12 13 14', scaler='scaler') == expected - assert tensorboard_model_namer.get_model_name( - hidden_layers=1, neurons='12_13_14', scaler='scaler') == expected - scaler=StandardScaler() - assert tensorboard_model_namer.get_model_name( - hidden_layers=1, neurons='12_13_14', scaler=scaler) == 'model_hl01_12_13_14_StandardScaler()' - with pytest.raises(TypeError): - tensorboard_model_namer.get_writer(hidden_layers=1, neurons=1, scaler=scaler) \ No newline at end of file