use AENET generated descriptors in python

[Prachi Gupta]

Hi all,

I want to use AENET generated descriptors in python with pytorch. Is there a way to do this?

Thanks,

Prachi

[Prachi Gupta]

Hi,

Thanks for your quick response. Is there documentation on how I can use AENET's python interface?

Thanks,

Prachi

On Mon, Feb 1, 2021 at 3:45 PM Nongnuch Artrith <na2...@columbia.edu> wrote:

Hi Prachi,

In principle, it would be possible to use the Python interface to make aenet‘s descriptors available in pytorch. However, this is not completely straightforward and would probably not be very efficient. It might be easier to implement the desired descriptor directly in pytorch.

Best,

Nong

Sent from my iPhone

On Feb 1, 2021, at 6:38 PM, Prachi Gupta <prac...@gmail.com> wrote:



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[Nongnuch Artrith]

There is no any complete documentation, but you can take a look at the example scripts that are provided here:

http://ann.atomistic.net/documentation/#ase-interface-aenet-predict-py-and-aenet-md-py

https://github.com/atomisticnet/aenet/tree/master/python3

Prof. John Kitchin (CMU) also contributed to the Python interface.

Thanks,

Nong

[Nongnuch Artrith]

Thanks very much Maxi.

Yes, this only works as serial library. And it is easiest with GNU Fortran.

Best,

Nong

On Feb 1, 2021, at 7:15 PM, Maxi Ramos <maxi...@gmail.com> wrote:



Hi,

I've only been able to build the python interface when compiling the lib with gfortran and the serial binary.

And following the instructions sent by Nong.

Hope this helps,

Maxi

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