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materialsproject
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reaction-network
Reaction Network is a Python package for predicting likely inorganic chemical reaction pathways using graph theoretical methods. Project led by @mattmcdermott (formerly at Berkeley Lab).
https://materialsproject.github.io/reaction-network/
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trigger release
#291
mattmcdermott
closed
1 month ago
0
Update dependencies, clean up
#290
mattmcdermott
closed
1 month ago
0
Fix CO2 correction at new temperature
#289
mattmcdermott
closed
3 months ago
0
change CI to include uv installation
#288
mattmcdermott
closed
7 months ago
2
Get ready for new release
#287
mattmcdermott
closed
8 months ago
1
Fix equality comparison for `ExperimentalReferenceEntry` due to energy adjustments
#286
mattmcdermott
closed
8 months ago
1
[BUG] `ReactionSet.add_rxn_set()` failing falsely due to unlike entries (specifically CO2)
#285
mattmcdermott
closed
8 months ago
2
Add CO2 correction and ensure units of eV/atom
#284
mattmcdermott
closed
8 months ago
1
Add CO2 atmospheric correction (model pCO2)
#283
mattmcdermott
closed
9 months ago
1
Update dependencies; fix bugs in InterpolatedEntry and deprecated NISTReferenceEntry
#282
mattmcdermott
closed
10 months ago
0
PathwaySolver outputs ValueError: not enough values to unpack (expected 2, got 0).
#281
Imhaenoo
opened
11 months ago
0
rn.build() on MGPE-enumerated reactions
#280
ancarnevali
opened
11 months ago
2
Update dependencies (including pydantic2)
#279
mattmcdermott
closed
11 months ago
2
Update networks notebook
#278
mattmcdermott
closed
1 year ago
0
Add default entry_id creation and better docs
#277
mattmcdermott
closed
1 year ago
1
Fix Gibbs entry bug when initializing with Species
#276
mattmcdermott
closed
1 year ago
0
[BUG] GibbsComputedEntry.from_structure creates unexpected input for phase diagrams when input structure contains Species in its composition
#275
amalie-trewartha
closed
1 year ago
2
[BUG] ReactionSet.from_rxns has colliding identifiers when multiple entries have NONE entry_id
#274
amalie-trewartha
closed
1 year ago
4
Fix broken doc release / changelog
#273
mattmcdermott
closed
1 year ago
0
Fix docs
#272
mattmcdermott
closed
1 year ago
0
Fix release
#271
mattmcdermott
closed
1 year ago
0
Add synthesis planning code: interface reaction hulls, jobs/flows, and more
#270
mattmcdermott
closed
1 year ago
1
"ReactionNetwork" class cannot take "open_elem" and "chempot" arguments?
#269
Imhaenoo
closed
1 year ago
4
Can I save and load a ReactionNetwork?
#268
Imhaenoo
closed
1 year ago
3
Bump pytest from 7.1.3 to 7.4.0
#267
dependabot[bot]
closed
1 year ago
1
Bump numba from 0.56.4 to 0.57.1
#266
dependabot[bot]
closed
1 year ago
1
Bump pymatgen from 2023.1.30 to 2023.6.23
#265
dependabot[bot]
closed
1 year ago
1
Bump mkdocs from 1.4.2 to 1.4.3
#264
dependabot[bot]
closed
1 year ago
1
Bump mkdocstrings-python from 0.8.3 to 1.1.2
#263
dependabot[bot]
closed
1 year ago
1
Bump mkdocs-coverage from 0.2.6 to 0.2.7
#262
dependabot[bot]
closed
1 year ago
1
Bump pymatgen from 2023.1.30 to 2023.5.31
#261
dependabot[bot]
closed
1 year ago
1
Bump mp-api from 0.30.8 to 0.33.3
#260
dependabot[bot]
closed
1 year ago
1
Bump numba from 0.56.4 to 0.57.0
#259
dependabot[bot]
closed
1 year ago
1
Bump pymdown-extensions from 9.9.2 to 10.0.1
#258
dependabot[bot]
closed
1 year ago
1
Bump graphistry from 0.28.7 to 0.29.1
#257
dependabot[bot]
closed
1 year ago
1
Bump pytest from 7.1.3 to 7.3.2
#256
dependabot[bot]
closed
1 year ago
1
Bump pytest-cov from 4.0.0 to 4.1.0
#255
dependabot[bot]
closed
1 year ago
1
Add methods for setting open element and temperature to reaction set
#254
mcgalcode
closed
1 year ago
1
Bump mp-api from 0.30.8 to 0.33.1
#253
dependabot[bot]
closed
1 year ago
1
Bump mkdocstrings-python from 0.8.3 to 0.10.1
#252
dependabot[bot]
closed
1 year ago
1
Bump ray from 2.2.0 to 2.4.0
#251
dependabot[bot]
closed
1 year ago
1
Bump mp-api from 0.30.8 to 0.32.1
#250
dependabot[bot]
closed
1 year ago
1
Bump mp-api from 0.30.8 to 0.32.0
#249
dependabot[bot]
closed
1 year ago
1
KeyError when setting precursors
#248
ancarnevali
closed
1 year ago
9
Bump mp-api from 0.30.8 to 0.31.1
#247
dependabot[bot]
closed
1 year ago
2
Bump pytest from 7.1.3 to 7.3.1
#246
dependabot[bot]
closed
1 year ago
2
Bump mkdocstrings from 0.20.0 to 0.21.2
#245
dependabot[bot]
closed
1 year ago
2
Bump pytest from 7.1.3 to 7.3.0
#244
dependabot[bot]
closed
1 year ago
2
Bump mp-api from 0.30.8 to 0.31.0
#243
dependabot[bot]
closed
1 year ago
2
Bump pymdown-extensions from 9.9.2 to 9.11
#242
dependabot[bot]
closed
1 year ago
2
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