[ase-users] lammpsrun.py: no test cases?

[Van Dam, Hubertus]

Hi,

I am relatively new to ASE but have recently started using it to link X-ray data analysis to simulations. For this purpose I am looking at two calculators: lammpsrun.py and nwchem.py. For what I need the current NWChem calculator is essentially fine as it is. The situation around LAMMPS is different as I want to the ReaxFF force field in LAMMPS. So far I have made a bunch of local changes that get my setup to work to experiment with. I am now looking at what needs to happen to feed the relevant changes back to ASE. As I don’t like to break things I checked the test directory to see what is in place to prevent screw ups and found no test cases for lammpsrun at all and I am not sure what to make of this. I don’t mind writing some test cases for the changes I am making but I don’t have the resources to go write tests for much else. Can someone inform me about the status of the LAMMPS calculator and what the best way is to proceed, please?

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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