Migrate Pourbaix workflow to `pyEQL v1.6.1` - #369

Open

SuixiongTay wants to merge 60 commits into

KingsburyLab:pourbaixfrom

SuixiongTay:pourbaix_pyEQL_v1.5

Commits on Apr 1, 2026

core Pourbaix files
Sui Xiong Tay
committed
792836c
pourbaix reference data
Sui Xiong Tay
committed
4251c17
adding pourbaix tests
Sui Xiong Tay
committed
4b2738e
add NBS database for aqueous reference with pyEQL.equilibrate()
Sui Xiong Tay
committed
4daa926
update toml file with mp-api
Sui Xiong Tay
committed
796ba6e
update deps
Sui Xiong Tay
committed
0ffddb6
update toml file
Sui Xiong Tay
committed
9db4cee
update toml
Sui Xiong Tay
committed
70cc41c
update toml
Sui Xiong Tay
committed
77ecc97
update pourbaix deps
Sui Xiong Tay
committed
ca527b2
skip mp-api for python3.10
Sui Xiong Tay
committed
e75c4ee

Commits on May 28, 2026

Merge branch 'main' into pourbaix_pyEQL_v1.5
rkingsbury
authored
e6a0b5b

Commits on May 31, 2026

Merge branch 'main' into pourbaix_pyEQL_v1.5
rkingsbury
authored
af0a1c5

Commits on Aug 2, 2026

Merge remote-tracking branch 'origin/main' into pourbaix_pyEQL_v1.5
Sui Xiong Tay
committed
83d20e2
added compatibility test
Sui Xiong Tay
committed
80bc9de
Merge branch 'main' into pourbaix_pyEQL_v1.5
SuixiongTay
authored
6a2bb69
handle tcl
Sui Xiong Tay
committed
81760ba
Merge branch 'main' into pourbaix_pyEQL_v1.5
Sui Xiong Tay
committed
b8c443d
Merge remote-tracking branch 'origin/pourbaix_pyEQL_v1.5' into pourbaix_pyEQL_v1.5
Sui Xiong Tay
committed
ed5b509
added test for correction
Sui Xiong Tay
committed
8df06bb
added test and compatibility files
Sui Xiong Tay
committed
8184ea6

Commits on Aug 3, 2026

small edit
Sui Xiong Tay
committed
9d28efd
small corrections
Sui Xiong Tay
committed
8218d01

Commits on Aug 4, 2026

Merge branch 'main' into pourbaix_pyEQL_v1.5
SuixiongTay
authored
b112ebe
fix mp-api test
Sui Xiong Tay
committed
e41b444
fix mp-api tests
Sui Xiong Tay
committed
372113a
fix mp-api tests
Sui Xiong Tay
committed
afae428
correcting ion parsing from NBS
Sui Xiong Tay
committed
2ef7023
cleaning tests
Sui Xiong Tay
committed
c382044
cleaning tests
Sui Xiong Tay
committed
1eecf31
removed ion.py
Sui Xiong Tay
committed
cac3a62

Commits on Aug 5, 2026

modified compatibility and added tests
Sui Xiong Tay
committed
8bdd5ff
build(deps): bump cryptography from 48.0.0 to 50.0.0
dependabot[bot]
authored
2842f3e
add compatibility and CorrectionsList test
Sui Xiong Tay
committed
181c30d
added tests in compatibility.py
Sui Xiong Tay
committed
cec9e3f
Merge pull request #456 from KingsburyLab/dependabot/pip/cryptography-50.0.0
rkingsbury
authored
7ddf161
add tests for pourbaix_api
Sui Xiong Tay
committed
b24e126

Commits on Aug 6, 2026

add tests for compatibility
Sui Xiong Tay
committed
dc08dd2
add oxide tests
Sui Xiong Tay
committed
5619c01
Merge branch 'main' into pourbaix_pyEQL_v1.5
SuixiongTay
authored
35f2292
add tests in compatibility
Sui Xiong Tay
committed
4ee26d2
Merge remote-tracking branch 'origin/pourbaix_pyEQL_v1.5' into pourbaix_pyEQL_v1.5
Sui Xiong Tay
committed
fbad4c1
added test for pourbaix_api
Sui Xiong Tay
committed
0f02f95
added test for pourbaix_api
Sui Xiong Tay
committed
4e4a5d5
added test on process_entry_inplace
Sui Xiong Tay
committed
7614897
trigger CI
Sui Xiong Tay
committed
b5c65a1

Commits on Aug 7, 2026

added test for multielement entries
Sui Xiong Tay
committed
3f1b4af
cleaned commits
Sui Xiong Tay
committed
01f253d

Commits on Aug 8, 2026

Merge branch 'pourbaix' into pourbaix_pyEQL_v1.5
SuixiongTay
authored
dccd6f5
clean commits
Sui Xiong Tay
committed
b1a368e
clean commit
Sui Xiong Tay
committed
42b859b

Commits on Aug 9, 2026

add ref_solid_mapping and tutorial
Sui Xiong Tay
committed
a000971
add ref_solid_mapping and tutorial
Sui Xiong Tay
committed
9aae99a
cleaned commits
Sui Xiong Tay
committed
dfb992f
clean commits
Sui Xiong Tay
committed
6991929
skip equilibrated species
Sui Xiong Tay
committed
ce8d00c
add caco3 example, rename tutorials, and clean commits
Sui Xiong Tay
committed
232ef74
clean commits
Sui Xiong Tay
committed
67dfb38
clean notebooks
Sui Xiong Tay
committed
9c21c5d
clean commits
Sui Xiong Tay
committed
77e9098