[ase-users] What is the relationship between ASE and MultiASE?

[Ask Hjorth Larsen]

Hi

2016-08-19 20:38 GMT+02:00 Van Dam, Hubertus via ase-users
<ase-users at listserv.fysik.dtu.dk>:
> Hi Everyone,
>
> I posted a question a few days back about the status of the LAMMPS
> interface. In the meantime I have found a paper and library (MultiASE) that
> is based on ASE and that to some degree implements the kind of features that
> I am looking for. See https://dx.doi.org/10.1109/MCSE.2013.51 and
> https://github.com/csmm/multiase for details. However, the focus of the
> latter library is on mixed QM and MM calculations whereas the enhancements I
> am looking for are on the MM side. What seems nice about MultiASE is that
> they have put a significant effort in to generate different calculators for
> many of the different force fields that LAMMPS provides. The really big
> disadvantage of MultiASE is that it is a development separate from ASE. It
> is hard enough to keep a development like ASE going and fragmenting it into
> smaller independent projects is not going to help in the long run.
>
> My question therefore is two-fold:
>
> Are you aware of this MultiASE library?

I, for one, was not.

> Are there any plans to integrate bits from MultiASE back into ASE? Licenses
> are not an issue as both are released as GPL.Lesser.

Thus, I guess there is no plan :)

It seems MultiASE defines some different calculators and combines
them.  It thus adds something to ASE, but is not part of ASE, and in
particular is noy a copy or fork of ASE in spite of the name.

MultiASE does not seem to be actively developed though, as there have
been no commits in 3-4 years.  But maybe the developers are
responsive.

Best regards
Ask

>
> Best wishes,
>
>      Huub
>
> ________________________________
> Hubertus van Dam
> Brookhaven National Laboratory
> Tel: 631-344-6020
> hvandam at bnl.gov
> www.linkedin.com/in/HuubVanDam
> orcid.org/0000-0002-0876-3294
>
>
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