Implemented atomic representation for a single element type and valence electron only representation

[YAY-C]

• Fix element types ordering (moved to func)
• Fix output name for singlet open-shell
• implemented single atom type rep generation
• Implemented valence-onyl atom density rep
• Fixed argument passing
• Refix argument-passing bug in 5653500

[YAY-C]

I added test units for the developped features within test_spahm_a.py.

[YAY-C]

Sorry forgot to push the test-data, tests should be fine now

[YAY-C]

2. if in test_water_single_element() remove only_z=['O'] the test still passes

I explicitly check for the array shape within the test, that should fix the issue.

[briling]

2. if in test_water_single_element() remove only_z=['O'] the test still passes

I explicitly check for the array shape within the test, that should fix the issue.

cool thanks

[briling]

maybe remove the wrong valence only and have it in another pr? if we even need it

[YAY-C]

I also added a few changes to get the ecp parameter from the CLI parser.

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?

[briling]

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

[briling]

at this point there's so many commits and reverts that I'd squash and merge rather than merge

[YAY-C]

at this point there's so many commits and reverts that I'd squash and merge rather than merge

agreed, "17 commits" sounds too much for so few changes in the end!

I have never done it though, you wan to do it?