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Quickstart

This quickstart shows a few common, minimal examples to get you productive with ChemistryLab in the Julia REPL. It demonstrates parsing formulas, creating species, building reactions and generating a stoichiometric matrix.

Install and load

Install the package (or activate the local development copy):

# In the Julia REPL, enter pkg mode with `]` then:
pkg> add ChemistryLab

Then use the package:

using ChemistryLab

Basic examples

  • Parse a formula and inspect composition
f = Formula("H2O")
composition(f) # OrderedDict(:H => 2, :O => 1)
charge(f)      # 0
  • Create species (with name, symbol and properties)
water = Species("H2O", name="Water", symbol="H2O", aggregate_state=AS_AQUEOUS)
name(water)    # "Water"
water.M         # molar mass (automatically calculated and stored in properties)
  • Build and inspect a Reaction
r = Reaction("CaCO3 = Ca+2 + CO32-")
println(r)           # pretty/colored output in the REPL
reactants(r)         # OrderedDict of reactants
products(r)          # OrderedDict of products
  • Build a stoichiometric matrix and derive reactions
# Example species vector
species = Species.(split("H₂O H⁺ OH⁻ CO₂ HCO₃⁻ CO₃²⁻"))
SM = StoichMatrix(species)
# Convert a numeric stoichiometric matrix to independent reactions
list_reactions = reactions(SM)
pprint(list_reactions)
  • Read ThermoFun / Cemdata JSON or .dat files (data directory expected)
df_elements, df_substances, df_reactions = read_thermofun("data/cemdata18-thermofun.json")

Notes and next steps

  • The Formula, Species, Reaction and StoichMatrix APIs are intentionally small and composable — explore the docs/src/ pages for detailed examples.
  • For cement-specific workflows, use CemSpecies and the databases utilities to convert between oxide- and atom-based representations.

Now try the quickstart examples interactively in the REPL and then follow the next pages of the tutorial for deeper coverage.