Cabana version of n2p2 about n2p2 HOT 6 CLOSED

Hey,

and sorry for commenting this so late (our everyday life here changed drastically due to Corona..). That is excellent news, sounds great! I am looking forward to trying it out.

I have one minor suggestion: I originally intended to keep only the core functionality within the libnnp directory. This way compiling the basic parts of the package will be possible without many dependencies. Interfaces to external software would then go to the libnnpif ("if" for interface) directory. Then again, I am beginning to question my original idea to put ALL interfaces to libnnpif.. it makes no sense that a user who wants to build the LAMMPS interface also needs to fulfill all requirements for the future CabanaMD link. So, I am adding to the task list something for me to think about:

• Find a clever way to organize interfaces with external software.

All the best,
Andi

from n2p2.

My only new thought in finally opening the PR to close this is that perhaps libnnpif could be renamed libnnpif-lammps (or both LAMMPS and Cabana interfaces named something new)

from n2p2.

I finally merged #49 with some minor changes:

• Renamed the source files (i.e. ElementCabana instead of Element_Cabana)
• Added documentation (see here), I included also a link to your paper on arXiv.

My plan is to create a new release version (via Github releases, which will automatically create an archive and a DOI on Zenodo) as soon as you finish work on CabanaMD with NNP (ECP-copa/CabanaMD#61, ECP-copa/CabanaMD#37). This way it may be easier for users and also for CI tests.. do you think this is a good idea or do you suggest something different? Also, I will take version numbers more serious in the future. I am thinking of integrating a CabanaMD build also in Travis to make sure I don't break things without noticing.

Let me know if you need some changes or want me to do some testing!

from n2p2.

Great! I merged and removed all n2p2 code from CabanaMD.

I agree; tagged versions are best. I will update my CI once the n2p2 tag is available. I assume you would also prefer a release of CabanaMD? I have one more update in functionality before I would like to do one, but that should be done soon.

At the very least any failures due to interface should show up in CabanaMD for now

from n2p2.

Maybe best to close this and open a similar CI/tag issue here?

from n2p2.

Yes, I will add some basic testing when a tag is available, no need to hurry. Created an issue: #65. Closing this one, thanks again for your efforts!

from n2p2.