Add ecp arguments to main() function and CLI parser

lcmd-epfl / Q-stack

Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)

MIT License

13 stars 5 forks source link

Add ecp arguments to main() function and CLI parser #48

Closed YAY-C closed 1 month ago

YAY-C commented 2 months ago

include the ecp arguments to the CLI parser (for both SPAHM-a and SPAHM-b)
include a check into main() to set ecp when minao is used and args.elements
contains atoms with Z>39

YAY-C commented 2 months ago

          > I just realized I should do the same for spahm-b, let me know if you want both in a new PR!

And I was thinking maybe in the main() we should enforce and warn about the need for ecp argument when using minao with elements heavier than Y. What do you think?

yes to both! but yeah probably this ecp stuff should be separate

Originally posted by @briling in https://github.com/lcmd-epfl/Q-stack/issues/39#issuecomment-2099007875

YAY-C commented 2 months ago

cherry-picked changes for spahm-a from #39 (811d0bf)