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ajkerr0 / kappa

A python package to calculate thermal conductivity across molecular interfaces.
MIT License
6 stars 4 forks source link

Calculations using kappa #101

Closed Petlas closed 7 years ago

Petlas commented 7 years ago

I would like to draw your attention to an error that pops up when running calculations. AttributeError: 'Amber' object has no attribute 'imptors'.

Please have a look into it and advice on how to over come the error.

ajkerr0 commented 7 years ago

Thanks for raising the issue. Can you tell me the code you are running that raises this error?

Petlas commented 7 years ago

It is basically the Attachment tutorial, the part where we run the code

"mols = kappa.Calculation(cnt)" .

On 12 May 2017 at 14:44, Alex Kerr notifications@github.com wrote:

Thanks for raising the issue. Can you tell me the code you are running that raises this error?

— You are receiving this because you authored the thread. Reply to this email directly, view it on GitHub https://github.com/ajkerr0/kappa/issues/101#issuecomment-301096504, or mute the thread https://github.com/notifications/unsubscribe-auth/AbUtKp1VFu8AXafQ-qvJMdzNGpf7vjmVks5r5HBlgaJpZM4NZOgA .

ajkerr0 commented 7 years ago

Try this temporary fix: Add a line under amber = kappa.Amber() that reads amber.imptors = False.

The error is that one part of the program expects an imptors attribute for forcefield objects but they are currently not implemented. I will look for a permanent solution in time.

Petlas commented 7 years ago

Thank you very much. You have been of great help.

I would like to maintain close contact with you as I am new in the field and am yet to encounter quite a lot of obstacles. I could use your expertise.

Thank you once again.

On 12 May 2017 at 20:39, Alex Kerr notifications@github.com wrote:

Try this temporary fix: Add a line under amber = kappa.Amber() that reads amber.imptors = False.

The error is that one part of the program expects an imptors attribute for forcefield objects but they are currently not implemented. I will look for a permanent solution in time.

— You are receiving this because you authored the thread. Reply to this email directly, view it on GitHub https://github.com/ajkerr0/kappa/issues/101#issuecomment-301180648, or mute the thread https://github.com/notifications/unsubscribe-auth/AbUtKnYG6o969p6MO1HEUirDmbY3aP1tks5r5MOegaJpZM4NZOgA .

ajkerr0 commented 7 years ago

My latest change fixes this problem. Thanks again for bringing it to my attention! It was a huge oversight by me that the code wasn't left in running condition.