add CITATION.cff

[liam-o-marsh]

Do you see any issues with this citation file? If not, I'll create (re-create?) a release to make a zenodo entry out of it

[liam-o-marsh]

on second thought, wait until I've added the citations

[briling]

all good

[briling]

we could switch the order of authors to semi-alphabetical though (it not fair that you're the last) and have me/Yannick/Osvaldo/you (current contributors) and Puck/Alberto/Ruben (previous contributors)

[briling]

or keep alphabetical

[liam-o-marsh]

and done!
does it look good now?

[briling]

yes!

[briling]

question: the papers listed are for what?

[briling]

in the code, we cite more papers when implementing qc methods. these papers however were supplemented by codes that are included in qstack now

[liam-o-marsh]

oh, those are most citations from the readme (all except two I think), they are the things implemented in here

[liam-o-marsh]

(B2R2, SPAHM, field computation, etc.)

[briling]

do we have to add all of the papers?
if not, good to merge I think

12:10:00-xe@stranamore:~/WORK/Q-stack> grepall doi py 
./qstack/mathutils/fps.py:        J. Chem. Phys. 146 244108 (2017), doi:10.1063/1.4989536
./qstack/mathutils/fps.py:        J. Chem. Phys. 148 241730 (2018), doi:10.1063/1.5024611
./qstack/mathutils/fps.py:        J. Chem. Theory Comput. 16 5139–5149 (2020), doi:10.1021/acs.jctc.0c00362
./qstack/regression/global_kernels.py:        Phys. Chem. Chem. Phys. 18, 13754 (2016), doi:10.1039/C6CP00415F
./qstack/qml/b2r2.py:        Mach. Learn.: Sci. Technol. 3, 045005 (2022), doi:10.1088/2632-2153/ac8f1a
./qstack/qml/slatm.py:        Nat. Chem. 12, 945–951 (2020), doi:10.1038/s41557-020-0527-z
./qstack/qml/slatm.py:        Mach. Learn.: Sci. Technol. 3, 045005 (2022), doi:10.1088/2632-2153/ac8f1a
./qstack/fields/dori.py:        J. Chem. Theory Comput. 10, 3745–3756 (2014), doi:10.1021/ct500490b
./qstack/spahm/rho/dmb_rep_atom.py:        Nat. Commun. 12, 344 (2021), doi:10.1038/s41467-020-20471-y
./qstack/spahm/rho/sym.py:        Nat. Commun. 12, 344 (2021), doi:10.1038/s41467-020-20471-y
./qstack/spahm/rho/compute_rho_spahm.py:        J. Chem. Theory Comput. 20 1108–1117 (2024), doi:10.1021/acs.jctc.3c01040
./qstack/spahm/guesses.py:        J. Chem. Phys. 20 837-843 (1952), doi:10.1063/1.1700580
./qstack/spahm/guesses.py:        J. Comput. Chem. 3, 385–399 (1982), doi:10.1002/jcc.540030314
./qstack/spahm/guesses.py:        Int. J. Quantum Chem. 87, 59–67 (2001), doi:10.1002/qua.10068
./qstack/spahm/guesses.py:        J. Comput. Chem. 27, 926–932 (2006), doi:10.1002/jcc.20393
./qstack/spahm/guesses.py:        J. Chem. Theory Comput. 15, 1593 (2019), doi:10.1021/acs.jctc.8b01089
./qstack/spahm/guesses.py:        Theor. Chem. Acc. 139, 17 (2020), doi:10.1007/s00214-019-2521-3
./qstack/spahm/guesses.py:        Theor. Chem. Acc. 139, 17 (2020), doi:10.1007/s00214-019-2521-3
./qstack/spahm/LB2020guess.py:        Theor. Chem. Acc. 139, 17 (2020), doi:10.1007/s00214-019-2521-3
./qstack/spahm/compute_spahm.py:        Digital Discovery 1 286-294 (2022), doi:10.1039/d1dd00050k