Making testing-framework module

[LarsSchaaf]

I was wondering if we could add a setup.py and change the file strucutre to allow for the testing-framework functions to be imported.

Benefits:

1. Functions could be used ouside of the testing-framework setting, while still working there
2. Rather than having to be careful in what working dir one is and using import utils *, one could import testingframeowrk.utils, allowing for better editor support and more varied folder structure.
3. All tests would effectively become "shared", and useable accorss different tets

To Do:

• Move all files to a subfolder testingframework, such that it could be imported as from testingframework.utilities import *, note that testing-framework would not be valid subdirectory name.
• Adding a setup.py file, something like below.

Potential setup.py

from setuptools import setup, find_packages

PACKAGENAME = "testingframework"
DESCRIPTION = "Testing Framework for atomistic models"
AUTHOR = "Libatoms"
AUTHOR_EMAIL = ""

version = {}
with open("version.py") as fp:
 exec(fp.read(), version)

setup(
 name=PACKAGENAME,
 packages=find_packages(),
 version=version["__version__"],
 description=DESCRIPTION,
 long_description=open("testing-framework/README.md").read(),
 install_requires=["scipy", "numpy", "matplotlib", "pandas>=0.21.0", "scipy",],
 setup_requires=["pytest-runner",],
 tests_require=["pytest",],
 author=AUTHOR,
 author_email=AUTHOR_EMAIL,
 package_data={"": ["data/*", "calib/data/*"],},
)

Questions

1. Would someones own implementation/use of the framework impeded by the file structure change?

[gabor1]

Sounds like a good idea. Let's get some feedback from some python wizards, @jameskermode @noambernstein @stenczelt

[jameskermode]

I have no objection, sounds like it would work well.

[stenczelt]

Sounds great, let's do it! Tell me if you need help!

I would rather not encourage from testingframework.utilities import * but make sure you import what is needed and used, so that we have a sense of where functions are coming from even without smart editors that trace it.

Are you sure using an exec is the best way of handling versions in your setup.py:

version = {}
with open("version.py") as fp:
 exec(fp.read(), version)

perhaps versioneer or for a time manual versioning would be nicer.

[LarsSchaaf]

Thanks for the comments!! I had a quick look into the versioner - and it looks really cool. Didn't know that existed - cheers Tamas. If you would like to include it that'd be great!