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tbereau / auto_martini

Automatic MARTINI parametrization of small organic molecules
GNU General Public License v2.0
59 stars 22 forks source link

No Metadata for AutoMartini #40

Closed achenie closed 6 months ago

achenie commented 1 year ago

I have encountered this problem as I was trying to access AutoMartini directory on Google Colab: "PackageNotFoundError: No package metadata was found for auto_martini". Is there a work around? Better yet is there a pip or apt-get installation for AutoMartini? Thank you.

This gives more detail: /usr/lib/python3.10/importlib/metadata/init.py in from_name(cls, name) 546 return dist 547 else: --> 548 raise PackageNotFoundError(name) 549 550 @classmethod

PackageNotFoundError: No package metadata was found for auto_martini

tbereau commented 1 year ago

I've never tried auto-martini in Google Colab, so I can't really help you. If you manage to fix it, please consider submitting a PR!

HopeLynx commented 6 months ago

Is there any news on getting it working in colab?

anabiman commented 6 months ago

With Google Colab you're just using an online jupyter notebook ... so one way you can do a pip install is by running from your notebook:

!pip install git+https://github.com/tbereau/auto_martini

This should enable you to import auto_martini from your notebook. Alternatively, I could upload a wheel to pypi for a simpler pip install, but there hasn't been any demand.

HopeLynx commented 6 months ago

My man, you are a hero, I've been fighting with conda enviroments etc like past 16 hours and there was oneliner to make it possible to work with.... Very appresiated

anabiman commented 6 months ago

Glad it worked. PR49 improves installation instructions with pip.