Re: [AMBER-Developers] what programs are using scipy?

From: Hai Nguyen <nhai.qn.gmail.com>
Date: Thu, 20 Apr 2017 14:02:31 -0400

ParmEd and pymsmt uses it for optimization.

Jason made a good argument about why keeping scipy in

http://dev-archive.ambermd.org/201612/0032.html

Below is his:

---------------

I'm personally -1 on this. scipy is used in some obscure places, like
minimizing structures within ParmEd using the sander API, for example. If
we're doing this for typical Amber users, we should assume that anything in
our Pythoniverse that doesn't work "out-of-the-box" is something that those
users will not be able to get to work without frustration and irritation.
So if removing a package results in any kind of feature reduction, that
should be explicitly requested rather than default behavior (and even then,
you should think carefully about whether adding the complexity of yet
another configure-time choice is justified by the benefit of this option --
my feeling here is 'no').

Jason
---------------

Hai

On Thu, Apr 20, 2017 at 1:47 PM, David Case <david.case.rutgers.edu> wrote:
>
> I know I've asked this before, but have forgotten; and I don't know how
> easily to find the answer:
>
> what is the origin of the requirment for scipy in Amber?
> how important (or irreplaceable) is it?
>
> ...thx...dac
>
>
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Received on Thu Apr 20 2017 - 11:30:03 PDT
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