materialsproject/reaction-network

Issues

• [BUG] `ReactionSet.add_rxn_set()` failing falsely due to unlike entries (specifically CO2)

  #285 opened 4 months ago by mattmcdermott
  2

• rn.build() on MGPE-enumerated reactions

  #280 opened 7 months ago by ancarnevali
  2

• PathwaySolver outputs ValueError: not enough values to unpack (expected 2, got 0).

  #281 opened 7 months ago by Imhaenoo
  0

• [BUG] GibbsComputedEntry.from_structure creates unexpected input for phase diagrams when input structure contains Species in its composition

  #275 opened 9 months ago by amalie-trewartha
  2

• [BUG] ReactionSet.from_rxns has colliding identifiers when multiple entries have NONE entry_id

  #274 opened 9 months ago by amalie-trewartha
  4

• Reaction enumerators can be sped up with multiprocessing

  #101 opened 2 years ago by mattmcdermott
  9

• KeyError when setting precursors

  #248 opened 10 months ago by ancarnevali
  9

• "ReactionNetwork" class cannot take "open_elem" and "chempot" arguments?

  #269 opened 10 months ago by Imhaenoo
  4

• Can I save and load a ReactionNetwork?

  #268 opened 10 months ago by Imhaenoo
  3

• getting error on rn.set_target(["HfC","CO"])

  #226 opened a year ago by MShirazAhmad
  2

• [BUG] file not found error after pip install

  #217 opened a year ago by CLRom
  4

• ray cannot parallelise the job among mutiple CPUs on HPC cluster

  #132 opened 2 years ago by jx-fan
  12

• `graph-tool` is a slow/cumbersome to install dependency

  #84 opened 2 years ago by mattmcdermott
  1

• Missing tests for much of the firetasks, fireworks, network, and pathways modules

  #67 opened 2 years ago by mattmcdermott
  1

• Expand the entry_set for new molecules

  #162 opened 2 years ago by sli259
  2

• Ray pinned_in_memory issue

  #161 opened 2 years ago by mattmcdermott
  0

• ReactionsToDb often encounters MongoDB doc limit

  #104 opened 2 years ago by mattmcdermott
  1

• Oversight: `calculate_e_above_hulls` function in `GibbsEntrySet` only works when entries cover whole phase diagram

  #103 opened 2 years ago by mattmcdermott
  4

• Setup Issue (setuptools-scm was unable to detect version for)

  #105 opened 2 years ago by 103-5
  5

• `ChemicalPotentialDiagram.metastable_domains` occasionally does not work for some systems, particularly with large # elements

  #91 opened 2 years ago by mattmcdermott
  1

• `NISTReferenceEntry` is sometimes incorrect for phases with multiple entries having different formulas

  #89 opened 2 years ago by mattmcdermott
  1

• `get_computed_rxn` behaving very slow

  #86 opened 2 years ago by mattmcdermott
  3

• Minimize enumerators slow when exclusive precursors specified

  #87 opened 2 years ago by mattmcdermott
  1

• Unnecessary computations in Enumerators with `exclusive_precursors=True`

  #77 opened 2 years ago by mattmcdermott
  1

• Unnecessary calculations occurring when exclusive_precursors=True

  #76 opened 2 years ago by mattmcdermott
  0