Add socket mode compatibility

[alchem0x2A]

Nov 18, 2024
Name: Tian Tian, Lucas Timmerman
Changes: (initialization.c, initialization.h, electronicGroundState.c,
include/isddft.h, main.c, main_socket.c, makefile, md.c, relax.c,
socket/.h, socket/.c, tests/Socket/*, CI workflow, doc)

1. Add socket communication layer and socket submodule
2. Unifying MLFF and DFT single point calculations to Calculate_Properties function
3. Update CI workflow for compiling socket code
4. Update socket mode simple tests
5. Update documentation for socket mode

[alchem0x2A]

@ltimmerman3 please review especially if all your changes to the MLFF codes are incorporated.

[ltimmerman3]

Seems mostly okay. Made a suggestion regarding the documentation naming/searching. Need to add declaration for Calculate_Properties to include/electronicGroundState.h

[ltimmerman3]

I believe this is for compatibility with the json API. I'm not sure if it makes more sense to change the file names or just the search string in the API. In fact, I think it makes more sense to allow the api to find files that are agnostic to whether Manual appears first or second. I think the current formulation is a bit brittle as it is entirely possible the file will be renamed again in future commits.

[alchem0x2A]

I see. The current way API searches the doc is to scan both main Manual.tex and any Manual_*.tex in sub-directories. I'll modify to make sure the main doc tex file is scanned regardless of the name, and keep either one of mlff_manual.tex or Manual_mlff.tex

[ltimmerman3]

Include function declaration in include/electronicGroundState.h