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jparkhill / TensorMol

Tensorflow + Molecules = TensorMol
http://blogs.nd.edu/parkhillgroup
GNU General Public License v3.0
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Example Notebook does not work #11

Closed apahl closed 6 years ago

apahl commented 6 years ago

Hi, I am really curious to try this package out and want to run some example notebooks.

The example notebook Simple Geometry Optimization And Harmonic Analysis does not work.
It gives a FileNotFoundError in cell 2:

FileNotFoundError: [Errno 2] No such file or directory: './datasets/david_test.xyz'

I am trying this on Ubuntu 17.10 with Python 3.6 in Anaconda.

Kind regards, Axel

jparkhill commented 6 years ago

Axel - This morning we updated the readme with a link to a set of trained networks, and /samples/test_tensormol01.py which shows how to reproduce the data from the arxiv paper. I should probably clear out all the old developmental scripts to help avoid confusion, but we tend to revise things pretty rapidly.

Thanks for your interest, if you have any difficulties using test_tensormol01.py don't hesitate to reach out.

Best- John

apahl commented 6 years ago

Hi John,

thanks, I will try that.

Thanks again for this great and very promising package.

Axel.