[AMBER] Query about AmberTools21 conda distribution

From: David A Case <david.case.rutgers.edu>
Date: Sat, 22 May 2021 08:08:08 -0400

janbre.amu.edu.pl asked:

> How should downstream users import AmberTools?

Sorry for the slow reply here. I didn't get this question to the right
person earlier. It actually doesn't have much to do with the conda package
per se.

See the response from Jason Swails below.


----- Forwarded message from Jason Swails <jason.swails.gmail.com> -----

On Fri, May 21, 2021 at 9:53 AM David A Case <david.case.rutgers.edu> wrote:

> Hi Jason: I think the user below is referring to the renaming of
> "ambertools" (an internal package you used to make) to "AmberUtils". I
> vaguely remember talking about doing this to reduce confusion or name
> collisions with the full AmberTools package.

The old "ambertools" package was actually just the collection of all Python
utilities in AmberTools/src/etc/ (that was something I added long before we
played with conda). It looks like some packages used the presence of that
package as a proxy for the availability of the entirety of the AmberTools

Moving forward, we can either:

* Reverse that decision and re-publish an AmberTools package
* Tell packages to start depending on AmberUtils instead

I'd probably opt for the latter.

> Of course, I may be completely off base, but can you see enough info below
> to help the user? How should downstream users import AmberTools?

I think the problem is for downstream software developers that want to
release packages that rely on AmberTools. They have to declare that Amber
be installed as a package requirement (I think), so they should simply look
for AmberUtils instead of AmberTools.

----- End forwarded message -----

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Received on Sat May 22 2021 - 05:30:02 PDT
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