SCM-NV/pyZacros

Issues

• Load_external function for just one Zacros input

  #82 opened 2 years ago by lopeztarifa
  3

• Error running CO+Pt111.py

  #80 opened 2 years ago by lopeztarifa
  6

• Neighbouring of ElementaryReactions

  #81 opened 2 years ago by lopeztarifa
  5

• Error using load_external function

  #79 opened 2 years ago by lopeztarifa
  2

• Instantiate ZacrosJob

  #78 opened 2 years ago by lopeztarifa
  3

• variant option in clusters is missing

  #73 opened 2 years ago by mbracconi
  1

• Problems in the generation of state_input.dat

  #72 opened 2 years ago by mbracconi
  3

• Empty site!

  #69 opened 2 years ago by perasperadastra
  5

• Documentation

  #57 opened 3 years ago by stefsmeets
  2

• Why is __init__ in package root?

  #65 opened 3 years ago by stefsmeets
  5

• Error in generation of simulation_input.dat

  #63 opened 3 years ago by mbracconi
  1

• Which licence?

  #56 opened 3 years ago by stefsmeets
  2

• pyZacros able to read standard Zacros input files

  #59 opened 3 years ago by lopeztarifa
  13

• Crash from formatting issue with high precision in gas energy

  #58 opened 3 years ago by stefsmeets
  4

• Implement the function load_external for ZacrosJob

  #51 opened 3 years ago by nfaguirrec
  1

• Figure out how to insert bidentate species in mechanism_input.dat

  #46 opened 3 years ago by lopeztarifa
  1

• CO Tutorial: retrieve tests on classes from master

  #48 opened 3 years ago by lopeztarifa
  1

• Rate Expressions for Surface Reactions

  #35 opened 3 years ago by nfaguirrec
  1

• Rate Expressions for Elementary Steps Involving Gas Species

  #34 opened 3 years ago by nfaguirrec
  1

• Parser Zacros output files

  #42 opened 3 years ago by nfaguirrec
  1

• Add the class State

  #43 opened 3 years ago by nfaguirrec
  1

• Enhance classes.

  #44 opened 3 years ago by lopeztarifa
  0

• Allow pyZacros to read Zacros standard inputs.

  #3 opened 4 years ago by lopeztarifa
  1

• Remove sett.KMCOutput.path, add KMCJob(name='Zacros')

  #45 opened 4 years ago by lopeztarifa
  1

• Add process_output()

  #7 opened 4 years ago by lopeztarifa
  1

• neighboring attribute in cluster and ElementaryReaction is redundant.

  #38 opened 4 years ago by lopeztarifa
  1

• Move molar_fractions from Species to KMCSettings

  #31 opened 4 years ago by lopeztarifa
  1

• Improve Cluster species.

  #32 opened 4 years ago by lopeztarifa
  1

• Create a class to generate the zacros initial state (state_input.dat)

  #33 opened 4 years ago by nfaguirrec
  2

• Comparing Floats in Tests

  #40 opened 4 years ago by nfaguirrec
  0

• Add read_input_files()

  #2 opened 4 years ago by lopeztarifa
  1

• Build KMCLattices from a rkf file

  #29 opened 4 years ago by nfaguirrec
  0

• add method readFromRKF()

  #17 opened 4 years ago by nfaguirrec
  1

• Build Mechanisms from a rkf file

  #28 opened 4 years ago by nfaguirrec
  0

• Merge KMC class with Job class into KMCJob, add run attribute.

  #5 opened 4 years ago by lopeztarifa
  1

• Install AMS for GitHub-Actions

  #26 opened 4 years ago by nfaguirrec
  1

• Add Lattice class

  #12 opened 4 years ago by lopeztarifa
  0

• Calculate species' mass from their labels.

  #19 opened 4 years ago by nfaguirrec
  0

• Add check mass balance in the ElementaryReaction class

  #23 opened 4 years ago by nfaguirrec
  0

• Add multi-denticity for species

  #24 opened 4 years ago by nfaguirrec
  0

• Add write_input_files()

  #6 opened 4 years ago by lopeztarifa
  1

• Make the class inputZacros

  #18 opened 4 years ago by nfaguirrec
  3

• Add Cluster class.

  #10 opened 4 years ago by lopeztarifa
  1

• remove Cluster and ElementaryReaction labels

  #13 opened 4 years ago by nfaguirrec
  0

• Simplify GitHub workflow and testing.

  #15 opened 4 years ago by lopeztarifa
  0

• Add ElementaryReaction class

  #8 opened 4 years ago by lopeztarifa
  0

• Add ReactionPath class.

  #9 opened 4 years ago by lopeztarifa
  0

• Add PLAMS setting class.

  #1 opened 4 years ago by lopeztarifa
  0

• Add fill_templates()

  #4 opened 4 years ago by lopeztarifa
  1