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

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YAY-C opened this issue May 8, 2024 · 2 comments · Fixed by #49
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Add ecp arguments to main() function and CLI parser #48

YAY-C opened this issue May 8, 2024 · 2 comments · Fixed by #49
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YAY-C commented May 8, 2024

  • 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 YAY-C self-assigned this May 8, 2024
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YAY-C commented May 8, 2024 

          > 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 #39 (comment)

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YAY-C commented May 8, 2024

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

YAY-C added a commit that referenced this issue May 8, 2024
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Revert "Add ECP argument to CLI"
8dc1deb 
This reverts commit 811d0bf.
Moves to new issue (#48)
@YAY-C YAY-C mentioned this issue May 8, 2024
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@YAY-C YAY-C linked a pull request May 9, 2024 that will close this issue
Fix #48 add ecp arguments to main function and cli parser #49
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briling pushed a commit that referenced this issue May 13, 2024
@YAY-C
Fix #48 add ecp arguments to main function and cli parser (#49)
a4c5f30 
* Add ECP argument to SPAHM(a,b) CLI arguments
* Includes ecp check to xyz_to_mol() and raises error
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Fix #48 add ecp arguments to main function and cli parser lcmd-epfl/Q-stack
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