cfgoldsmith/RMG-Py

Issues

• DatabaseError: Unable to determine thermo parameters for <Molecule "C#CC=C[Ni]">: no data for node R* or any of its ancestors

  #70 opened 6 years ago by mazeau
  9

• Stalls in the middle of model generation and will run forever

  #69 opened 6 years ago by mazeau
  10

• ValueError: No pressure specified to pressure-dependent PDepArrhenius.getRateCoefficient()

  #61 opened 6 years ago by kblondal
  4

• ck2cti conversion fails on our chemkin file. Suspects unmarked duplicate reaction

  #29 opened 6 years ago by rwest
  6

• Surface reactor type doesn't do range reactors fully

  #73 opened 6 years ago by rwest
  2

• DeltaAtomicAdsorptionEnergies are only set in RMG.loadDatabase

  #76 opened 6 years ago by rwest
  0

• Use LSR to mix/match different adsorbate thermo libraries.

  #60 opened 6 years ago by rwest
  0

• Surface site density always 2.9e-09 mol/cm^2 in Chemkin and Cantera files

  #68 opened 6 years ago by kblondal
  3

• X in vdW complex gets typed as Xv (vacant) not Xo (occupied)

  #58 opened 6 years ago by mazeau
  3

• Can't scale to N?

  #66 opened 6 years ago by mazeau
  2

• Pressure-dependent reaction libraries not compatible with P-independent RMG-cat?

  #75 opened 6 years ago by rwest
  2

• Kinetics families should use training reactions not rules.

  #62 opened 6 years ago by rwest
  2

• Output labeled adjacency lists for each reaction

  #72 opened 6 years ago by rwest
  17

• SMILES in output.html is hardcoded for Nickel?

  #53 opened 6 years ago by cfgoldsmith
  3

• Database of catalyst surfaces for input

  #74 opened 6 years ago by rwest
  0

• `make test-database` does not pass

  #42 opened 6 years ago by rwest
  14

• Test/check bidentate adsorption energy estimates

  #67 opened 6 years ago by rwest
  0

• terminationRateRatio not included in surface reactor

  #71 opened 6 years ago by mazeau
  1

• New Eley-Rideal families for RMG-database

  #63 opened 6 years ago by mazeau
  6

• Naming conventions for adsorbates

  #65 opened 6 years ago by rwest
  6

• Pruning crashes with surface reactions

  #64 opened 6 years ago by kblondal
  1

• Getting stuck conducting simulation of reaction system 1

  #57 opened 6 years ago by mazeau
  4

• How to treat HNO*

  #59 opened 6 years ago by kblondal
  0

• Error when including gas-phase reaction libraries

  #54 opened 6 years ago by kblondal
  10

• kinetics.A.getConversionFactorFromSItoCM() may be buggy; gives AssertionError

  #45 opened 6 years ago by mazeau
  5

• LSR doesn't reproduce Pt(111) thermo

  #51 opened 6 years ago by cfgoldsmith
  7

• New adsorbate thermochemistry

  #27 opened 6 years ago by rwest
  12

• Pre-calculated Ea energies to use in LSRs

  #50 opened 6 years ago by rwest
  1

• mechanism file does not contain reactions unless gas-phase defaults are included

  #52 opened 6 years ago by cfgoldsmith
  0

• Dissociative adsorption family doesn't do molecular oxygen [O][O]

  #47 opened 6 years ago by rwest
  2

• 'NoneType' object has no attribute 'sigma' in rmgpy.reaction.Reaction.get_mean_sigma_and_epsilon

  #46 opened 6 years ago by mazeau
  2

• Create widget for providing thermo for adsorbates

  #49 opened 6 years ago by cfgoldsmith
  0

• Modify how Linear Scaling Relations are implemented

  #40 opened 6 years ago by cfgoldsmith
  1

• Deutschmann_Ni reaction library should be updated with vdW species

  #48 opened 6 years ago by rwest
  0

• Resonance structure generation for O=X makes charged species

  #43 opened 6 years ago by rwest
  4

• Problem with three reactants after recent merge

  #44 opened 6 years ago by rwest
  1

• Name generation for VdW adsorbates doesn't include the X

  #36 opened 6 years ago by mazeau
  1

• Still some issues with mid-level group definitions

  #41 opened 6 years ago by rwest
  0

• New Pt thermo adsorbate group tree missing node definitions.

  #39 opened 6 years ago by rwest
  1

• possible resonance structures for bidentate

  #21 opened 8 years ago by cfgoldsmith
  2

• AtomTypeError in new Pt thermo library bidentate OO

  #38 opened 7 years ago by rwest
  1

• Reaction degeneracy for adsorption reactions has changed

  #37 opened 7 years ago by mazeau
  2

• Flux algorithm might miss important adsorbates

  #35 opened 7 years ago by rwest
  0

• Vacant site doesn't have zero thermo

  #34 opened 7 years ago by mazeau
  2

• Pictures not good for bidentate adsorbates

  #31 opened 7 years ago by rwest
  2

• Cantera conversion expects transport data for surface site

  #28 opened 7 years ago by rwest
  2

• Incrementing bonds to surface causes charge.

  #26 opened 7 years ago by mazeau
  2

• Bidentate adsorbates on one surface site.

  #24 opened 7 years ago by rwest
  0

• Allow binding energies to be specified in eV

  #22 opened 7 years ago by rwest
  0

• How to install RMG-Cat branch alongside another RMG-Py

  #20 opened 8 years ago by rwest
  5