support for restarts from old wavefunctions

[bernstei]

It would be nice if SPARC supported some way to start a calculation from the results of the previous, for example when using an ASE dynamics algorithm (MD, relaxation, NEB, whatever). The simplest approach would be to save and reload wavefunctions, but another (arguably better) way would be to have the sparc executable work in a sort of client-server mode, where it waited for new input positions/cell passed from the ASE calculator somehow. I've done things like that with file based I/O for VASP, so if that seems useful, I'd be happy to help if I can.

[alchem0x2A]

Hi @bernstei, it's been quite a while but there is a working version of the python API https://github.com/SPARC-X/SPARC-X-API that supports the socket-server communication. We're using an i-PI compatible protocol that allows additional data transfer between the sparc binary and the API server. Please take a look if you have any comments. Currently the feature is still in alpha testing phase but the functionalities should be in-par with vasp-interactive.