screamlab 0.1.0__tar.gz

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Files changed (39) hide show
  1. screamlab-0.1.0/LICENSE +24 -0
  2. screamlab-0.1.0/MANIFEST.in +11 -0
  3. screamlab-0.1.0/PKG-INFO +90 -0
  4. screamlab-0.1.0/README.rst +33 -0
  5. screamlab-0.1.0/VERSION +1 -0
  6. screamlab-0.1.0/screamlab/__init__.py +1 -0
  7. screamlab-0.1.0/screamlab/__pycache__/__init__.cpython-310.pyc +0 -0
  8. screamlab-0.1.0/screamlab/__pycache__/__init__.cpython-312.pyc +0 -0
  9. screamlab-0.1.0/screamlab/__pycache__/__init__.cpython-313.pyc +0 -0
  10. screamlab-0.1.0/screamlab/__pycache__/__init__.cpython-38.pyc +0 -0
  11. screamlab-0.1.0/screamlab/__pycache__/dataset.cpython-310.pyc +0 -0
  12. screamlab-0.1.0/screamlab/__pycache__/dataset.cpython-312.pyc +0 -0
  13. screamlab-0.1.0/screamlab/__pycache__/dataset.cpython-313.pyc +0 -0
  14. screamlab-0.1.0/screamlab/__pycache__/functions.cpython-310.pyc +0 -0
  15. screamlab-0.1.0/screamlab/__pycache__/functions.cpython-312.pyc +0 -0
  16. screamlab-0.1.0/screamlab/__pycache__/io.cpython-310.pyc +0 -0
  17. screamlab-0.1.0/screamlab/__pycache__/io.cpython-312.pyc +0 -0
  18. screamlab-0.1.0/screamlab/__pycache__/settings.cpython-310.pyc +0 -0
  19. screamlab-0.1.0/screamlab/__pycache__/settings.cpython-312.pyc +0 -0
  20. screamlab-0.1.0/screamlab/__pycache__/settings.cpython-313.pyc +0 -0
  21. screamlab-0.1.0/screamlab/__pycache__/utils.cpython-310.pyc +0 -0
  22. screamlab-0.1.0/screamlab/__pycache__/utils.cpython-312.pyc +0 -0
  23. screamlab-0.1.0/screamlab/dataset.py +655 -0
  24. screamlab-0.1.0/screamlab/functions.py +415 -0
  25. screamlab-0.1.0/screamlab/io.py +984 -0
  26. screamlab-0.1.0/screamlab/settings.py +281 -0
  27. screamlab-0.1.0/screamlab/utils.py +729 -0
  28. screamlab-0.1.0/screamlab.egg-info/PKG-INFO +90 -0
  29. screamlab-0.1.0/screamlab.egg-info/SOURCES.txt +37 -0
  30. screamlab-0.1.0/screamlab.egg-info/dependency_links.txt +1 -0
  31. screamlab-0.1.0/screamlab.egg-info/requires.txt +22 -0
  32. screamlab-0.1.0/screamlab.egg-info/top_level.txt +1 -0
  33. screamlab-0.1.0/setup.cfg +4 -0
  34. screamlab-0.1.0/setup.py +72 -0
  35. screamlab-0.1.0/tests/test_dataset.py +604 -0
  36. screamlab-0.1.0/tests/test_exporter_with_real_data.py +101 -0
  37. screamlab-0.1.0/tests/test_io.py +339 -0
  38. screamlab-0.1.0/tests/test_settings.py +289 -0
  39. screamlab-0.1.0/tests/test_utils.py +894 -0
screamlab-0.1.0/LICENSE ADDED
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+ Copyright (c) 2024 Florian Taube
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+ All rights reserved.
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+
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+ Redistribution and use in source and binary forms, with or without
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+ modification, are permitted provided that the following conditions are met:
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+
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+ 1. Redistributions of source code must retain the above copyright notice,
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+ this list of conditions and the following disclaimer.
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+
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+ 2. Redistributions in binary form must reproduce the above copyright notice,
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+ this list of conditions and the following disclaimer in the documentation
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+ and/or other materials provided with the distribution.
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+
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+ THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
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+ AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO,
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+ THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
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+ PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS
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+ BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR
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+ CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF
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+ SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS
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+ INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN
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+ CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE)
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+ ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE
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+ POSSIBILITY OF SUCH DAMAGE.
screamlab-0.1.0/MANIFEST.in ADDED
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+ # Include the README
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+ include README*
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+
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+ # Include the VERSION
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+ include VERSION
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+
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+ # Include the LICENSE
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+ include LICENSE*
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+
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+ # Include package data
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+ recursive-include screamlab *
screamlab-0.1.0/PKG-INFO ADDED
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+ Metadata-Version: 2.4
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+ Name: screamlab
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+ Version: 0.1.0
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+ Summary: Package for reproducible evaluation of SCREAM-DNP data.
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+ Home-page: https://github.com/FlorianTaube/screamlab
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+ Author: Florian Taube
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+ Author-email: florian.taube@uni-rostock.de
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+ License: BSD
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+ Project-URL: Documentation, https://github.com/FlorianTaube/screamlab/docs
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+ Project-URL: Source, https://github.com/FlorianTaube/screamlab/screamlab
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+ Keywords: Buildup Time Calculator,NMR,DNP,SCREAM_DNP,TopspinExport
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+ Classifier: Programming Language :: Python :: 3
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+ Classifier: Programming Language :: Python :: 3.10
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+ Classifier: Programming Language :: Python :: 3.11
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+ Classifier: Programming Language :: Python :: 3.12
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+ Classifier: Programming Language :: Python :: 3.13
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+ Classifier: License :: OSI Approved :: BSD License
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+ Classifier: Operating System :: OS Independent
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+ Classifier: Intended Audience :: Science/Research
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+ Classifier: Development Status :: 4 - Beta
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+ Requires-Python: >=3.10
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+ Description-Content-Type: text/x-rst
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+ License-File: LICENSE
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+ Requires-Dist: matplotlib
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+ Requires-Dist: numpy
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+ Requires-Dist: lmfit
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+ Requires-Dist: scipy
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+ Requires-Dist: nmrglue
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+ Requires-Dist: pyDOE3
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+ Provides-Extra: dev
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+ Requires-Dist: prospector; extra == "dev"
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+ Requires-Dist: pyroma; extra == "dev"
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+ Requires-Dist: bandit; extra == "dev"
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+ Requires-Dist: black; extra == "dev"
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+ Requires-Dist: pymetacode; extra == "dev"
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+ Provides-Extra: docs
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+ Requires-Dist: sphinx; extra == "docs"
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+ Requires-Dist: sphinx-rtd-theme; extra == "docs"
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+ Requires-Dist: sphinx_multiversion; extra == "docs"
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+ Provides-Extra: deployment
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+ Requires-Dist: build; extra == "deployment"
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+ Requires-Dist: twine; extra == "deployment"
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+ Dynamic: author
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+ Dynamic: author-email
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+ Dynamic: classifier
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+ Dynamic: description
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+ Dynamic: description-content-type
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+ Dynamic: home-page
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+ Dynamic: keywords
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+ Dynamic: license
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+ Dynamic: license-file
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+ Dynamic: project-url
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+ Dynamic: provides-extra
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+ Dynamic: requires-dist
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+ Dynamic: requires-python
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+ Dynamic: summary
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+
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+ =========
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+ screamlab
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+ =========
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+
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+ Welcome! This is screamlab, a Python package for the evaluation of relaxation processes in multi-spin system observed by SCREAM-DNP (Specific Cross Relaxation Enhancement by Active Motions under Dynamic Nuclear Polarization).
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+
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+
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+ Features
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+ ========
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+
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+ A list of features:
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+
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+ * Spectral deconvolution with various possible lineshapes (Gaussian, Lorentzian, Voigtian)
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+
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+ * Global fitting of spectra with consistent parameters
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+
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+ * Subsequent fitting of peak areas over time with exponential or biexponential behavior, or involving Solomon equations for a more complex fitting.
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+
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+
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+ And to make it even more convenient for users and future-proof:
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+
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+ * Open source project written in Python (>= 3.7)
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+
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+ * High test coverage
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+
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+ * Extensive user and API documentation
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+
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+
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+
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+ License
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+ =======
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+
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+ This program is free software: you can redistribute it and/or modify it under the terms of the **BSD License**. See the file ``LICENSE`` for more details.
screamlab-0.1.0/README.rst ADDED
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+ =========
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+ screamlab
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+ =========
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+
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+ Welcome! This is screamlab, a Python package for the evaluation of relaxation processes in multi-spin system observed by SCREAM-DNP (Specific Cross Relaxation Enhancement by Active Motions under Dynamic Nuclear Polarization).
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+
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+
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+ Features
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+ ========
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+
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+ A list of features:
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+
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+ * Spectral deconvolution with various possible lineshapes (Gaussian, Lorentzian, Voigtian)
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+
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+ * Global fitting of spectra with consistent parameters
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+
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+ * Subsequent fitting of peak areas over time with exponential or biexponential behavior, or involving Solomon equations for a more complex fitting.
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+
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+
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+ And to make it even more convenient for users and future-proof:
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+
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+ * Open source project written in Python (>= 3.7)
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+
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+ * High test coverage
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+
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+ * Extensive user and API documentation
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+
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+
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+
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+ License
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+ =======
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+
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+ This program is free software: you can redistribute it and/or modify it under the terms of the **BSD License**. See the file ``LICENSE`` for more details.
screamlab-0.1.0/VERSION ADDED
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+ 0.1.0
screamlab-0.1.0/screamlab/__init__.py ADDED
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+ """Package for reproducible evaluation of SCREAM-DNP data."""