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Speciation support via phreeqpython #39

Merged
merged 41 commits into from
Sep 28, 2023
Merged

Speciation support via phreeqpython #39

merged 41 commits into from
Sep 28, 2023

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rkingsbury
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@rkingsbury rkingsbury commented Sep 1, 2023 •
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Summary

Add support for calculating solution speciation, in the NativeEOS engine using phreeqpython. Closes #18 . Closes #5. Builds on #36 .

@rkingsbury
Solution: add get_el_amt_dict
02cc627
@rkingsbury
Solution: add elements and chemsys props
6e38d87
@rkingsbury
utils: fix formulae of dissolved diatomic gases
8506c2e
@rkingsbury
Solute: include factor in from_formula
d4bdd2d
@rkingsbury
changes following update to pmg.Ion
983c7cb
@rkingsbury
Merge branch 'main' into speciation
f2bdd96
@rkingsbury
support speciation via phreeqpython
63144bd
@rkingsbury
add llnl.dat and geothermal.dat
70705fc
@rkingsbury
add PHREEQC database license; fix setup.cfg
b8447e9
@rkingsbury
Merge branch 'main' into speciation
74ddd17
@rkingsbury
updates to engines, charge_balance, and tests
7aa11df
@rkingsbury
Merge branch 'main' of https://github.com/rkingsbury/pyEQL into speci…
8b8e5e4 
…ation
@rkingsbury
WIP work on speciation robustness
6f07efd
@rkingsbury
Solute: fix missing diatomic oxi state
52b47c4
@rkingsbury
sort database by formula
8528e35
@rkingsbury
Solution: add get_components_by_element
4e0844e
@rkingsbury
Merge branch 'sortdb' into speciation
0f4885e
@rkingsbury
Merge branch 'sortdb' into HEAD
d693f4a
@rkingsbury
Merge branch 'temp2' into speciation
3f28751
@rkingsbury
database merge fixes
73c6f90
@rkingsbury
Merge branch 'main' into speciation
73dfe94
@rkingsbury
Solution: improve get_total_amount; add tests
75317f1
@rkingsbury
Solution: add anions, cations, neutrals properties
1a7fa0e
@rkingsbury
Solution: sort anions, cations, neutrals by amount
25b47c3
@rkingsbury
utils: disable hydrate format in standardize_formula
b81659d
@rkingsbury
Solute: ensure oxi states are always floats
dd96e62
@rkingsbury
Solution: docstring edits for cations, anions, neutrals
334be6d
@rkingsbury
Solution: fix get_amount molar_volume
7f69f7b
@rkingsbury
Solution: automatic charge balancing
0c549f0
@rkingsbury
Solution: ensure transport.diffusion_coefficient return
0085d00
@rkingsbury rkingsbury added dependencies Pull requests that update a dependency file fix Bug Fixes feature Adds new feature labels Sep 22, 2023
@rkingsbury rkingsbury merged commit 8e76c44 into main Sep 28, 2023
@rkingsbury rkingsbury mentioned this pull request Sep 28, 2023
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Speciation calculations Reaction support
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@rkingsbury