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

[Van Dam, Hubertus]

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:

  1.  Are you aware of this MultiASE library?
  2.  Are there any plans to integrate bits from MultiASE back into ASE? Licenses are not an issue as both are released as GPL.Lesser.

Best wishes,

     Huub

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

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