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DanielYang59pre-commit-ci[bot]
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[DEV] ptable_table.json generate with unified interface (#4338)
* remove unused bond valence analysis data * remove unused ptable benchmark db file * fix var name * move periodic table related resources into a single directory * move new script too * restructure to expose the entry point * oxidation states from HTML to yaml * more verbose file name * rename base properties recording (need to drop other props) * yaml contain property name * more readable file name for physical constants * avoid duplicate key and add unit/reference * sort elements not alphabetically but atomic number * explicit null * drop Oxidation states from base recording * quick draft of yaml parser * refactor to parse single YAML each time for explicitness, won't be a lot of files * convert elemental property to per property format * drop all value as "no data" * reformat elemental properties * drop per-property default for now * drop shannon radii * explicit quote for unit with specific char * convert NIST ionization energies to yaml * drop explicit default for now * clarify expected YAML format * update NIST ionization energy link * clarify parser interface requirement * quick sketch of CSV parser * drop reference parsing (not needed for final JSON) for now * recover NIST ionization energy HTML for future reference * better var name for transfer, add warning on transform failure * mark backup reference private * better index column handling in csv * migrate ionic radii parser * allow passing unit to csv reader * avoid hard coding property base name * WIP: add property container * pre-commit auto-fixes * clean up property handler sketch * shannon radii to csv * quick draft of shannon radii parser * drop OH from shannon radii datasheet * clean up docstring after Property * clean up electron affinity getter * copy IUPAC ordering generator * pass reference when possible * save electron affinity to a local copy for stability * copy docstring for IUPAC ordering * check data block in yaml * use pymatgen unit * wrap IUPAC ordering to ElemPropertyValue, add YAML generator * update json generator to separate unit from value * sort YAML by atomic number * reposition docstring for visibility * completely drop per-value unit * quick clean up of elemental property yaml * reduce flow style * regenerate json * fix incorrect radii for Pd * abs path * also regenerate yaml * fix radii unit * avoid hard coding atomic mass unit * avoid confusing unit conversion in the middle of parser * avoid hard coding ionic radii unit * avoid conversion on the fly whenever possible * drop duplicate iupac_ordering * use empty tuple as default directly * avoid conversion on the fly * remove "about" from values * Revert "remove "about" from values" This reverts commit 8119fab. * Revert "avoid conversion on the fly" This reverts commit a188bc2. * remove using PT_UNIT for now * CHEERY PICK: drop unit for atomic mass NMR * CHERRY PICK: revert to export val + unit as str for now * CHERRY PICK: JSON generate a duplicate * CHERRY PICK: hold unit conversion to pmg unit for now * add JSON compare script * recover "Metallic radius" data * skip Metallic radius in comparison * ignore updated "Electron affinity" * skip Electrical resistivity in TODO * add oxidation state for D T isotopes * add Electron affinity for D * keep uncertain in elec affinity * use indent 4 * save the electron affinity wiki parser --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
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‎dev_scripts/Shannon Radii.xlsx

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‎dev_scripts/bvparm2011

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‎dev_scripts/electron_affinities.yaml

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Electron affinity:
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unit: eV
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reference: https://en.wikipedia.org/wiki/Electron_affinity_(data_page)
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data:
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H: 0.754195
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D: 0.75467
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He: -0.5
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Li: 0.618049
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Be: -0.5
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B: 0.279723
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C: 1.2621226
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N: -0.07
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O: 1.46111297
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F: 3.4011898
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Ne: -1.2
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Na: 0.547926
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Mg: -0.4
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Al: 0.43283
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Si: 1.3895212
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P: 0.746609
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S: 2.0771042
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Cl: 3.612725
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Ar: -1.0
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K: 0.501459
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Ca: 0.02455
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Sc: 0.17938
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Ti: 0.07554
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V: 0.52766
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Cr: 0.675928
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Mn: -0.5
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Fe: 0.153236
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Co: 0.662255
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Ni: 1.15716
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Cu: 1.23578
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Zn: -0.6
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Ga: 0.301166
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Ge: 1.2326764
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As: 0.804486
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Se: 2.0206047
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Br: 3.363588
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Kr: -1.0
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Rb: 0.485916
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Sr: 0.05206
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Y: 0.31129
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Zr: 0.43328
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Nb: 0.9174
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Mo: 0.74723
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Tc: 0.55
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Ru: 1.04627
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Rh: 1.14289
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Pd: 0.56214
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Ag: 1.30447
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Cd: -0.7
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In: 0.299
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Sn: 1.11207
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Sb: 1.047401
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Te: 1.970875
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I: 3.0590465
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Xe: -0.8
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Cs: 0.4715983
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Ba: 0.14462
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La: 0.557546
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Ce: 0.60016
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Pr: 0.10923
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Nd: 0.09749
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Pm: 0.129
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Sm: 0.162
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Eu: 0.116
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Gd: 0.212
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Tb: 0.13131
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Dy: 0.015
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Ho: 0.338
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Er: 0.312
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Tm: 1.029
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Yb: -0.02
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Lu: 0.2388
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Hf: 0.178
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Ta: 0.328859
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W: 0.8165
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Re: 0.060396
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Os: 1.077661
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Ir: 1.564057
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Pt: 2.1251
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Au: 2.30861
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Hg: -0.5
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Tl: 0.320053
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Pb: 0.356721
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Bi: 0.942362
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Po: 1.4
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At: 2.41578
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Rn: -0.7
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Fr: 0.486
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Ra: 0.1
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Ac: 0.35
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Th: 0.60769
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Pa: 0.55
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U: 0.31497
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Np: 0.48
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Pu: -0.5
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Am: 0.1
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Cm: 0.28
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Bk: -1.72
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Cf: -1.01
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Es: -0.3
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Fm: 0.35
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Md: 0.98
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No: -2.33
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Lr: -0.31
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Rg: 1.565
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Nh: 0.69
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Mc: 0.366
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Lv: 0.776
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Ts: 1.719
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Og: 0.08

‎dev_scripts/gen_pt_json.py

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