Test Coverage

[eahenle]

Test coverage has some gaps, and at least one bug has been hidden by it (#235)

electrostatics.jl

• *(a::Float64, ews::GGEwaldSum)

energy_min.jl

• needs_rotations(molecule)
• has_charges(molecule) && has_charges(xtal)
• isa(molecule, Molecule{Cart})

energy_utilities.jl

• PotentialEnergy()
• /(energy::PotentialEnergy, a::Int)
• std(energies::Array{PotentialEnergy, 1})
• verbose && ! isapprox(u.vdw, v.vdw, atol=atol)
• SystemPotentialEnergy()
• /(u::SystemPotentialEnergy, a::Int)
• std(us::Array{SystemPotentialEnergy, 1})
• ! isapprox(u.gh, v.gh, verbose=verbose, atol=atol)
• ! isapprox(u.gg, v.gg, verbose=verbose, atol=atol)

eos.jl

• nrow(df) == 0
• show(io::IO, fluid::PengRobinsonFluid)
• nrow(df) == 0
• show(io::IO, fluid::VdWFluid)

forcefield.jl

• broadcastable(ljff::LJForceField)
• ! (lowercase(mixing_rules) in ["lorentz-berthelot", "kong", "geometric"])
• atom_species in keys(ljff.pure_σ)
• lowercase(mixing_rules) == "kong"
• lowercase(mixing_rules) == "geometric"
• replication_factors(crystal::Crystal, ljforcefield::LJForceField)

gcmc.jl

• GCMCstats(nb_species::Int)
• +(s1::GCMCstats, s2::GCMCstats)
• sum(gcmc_stats::Array{GCMCstats, 1})
• print(gcmc_stats::GCMCstats)
• mean_stderr_n_U(gcmc_stats::Array{GCMCstats, 1})
• mean_stderr_n_U(gcmc_stats::Array{GCMCstats, 1})(...)
• μVT_sim(...)
• μVT_sim(...)
• print_results(results::Dict; print_title::Bool=true)
• pretty_print(...)
• stepwise_adsorption_isotherm(...)
• stepwise_adsorption_isotherm(...)
• adsorption_isotherm(...)
• adsorption_isotherm(...)

generic_rotations.jl

• rotation_matrix(θ::Float64, u::Array{Float64, 1}; assume_unit_vector::Bool=false)
• rotation_matrix(θ::Float64, dim::Int)

grid.jl

• update_density!(grid::Grid, molecules::Array{Molecule{Cart}, 1}, species::Symbol)
• ! occursin(".cube", filename)
• length_units == "Bohr"
• ! occursin(".cube", filename)
• ! has_units
• ! (number_of_atoms == 0)
• k % 6 == 0
• ! (units in [:kJ_mol, :K])
• rotations_required & isnan(temperature)
• rotations_required
• rotations_required
• verbose
• verbose
• verbose
• Edge(t, s) in edges(graph)
• verbose
• verbose
• verbose

henry.jl

• henry_coefficient(...)
• _conduct_Widom_insertions(...)
• henry_result_savename(...)

isotherm_fitting.jl

• _guess(df::DataFrame, pressure_col_name::Symbol, loading_col_name::Symbol, model::Symbol)
• fit_adsorption_isotherm(...)

mc_helpers.jl

• adjust!(adaptive_δ::AdaptiveTranslationStepSize)

molecule.jl

• (! neutral(molecule.charges)) && check_neutrality
• net_charge(molecule::Molecule)
• write_xyz(box::Box, molecules::Array{Array{Molecule{Frac}, 1}, 1}, xyz_file::IOStream)
• i in 1:molecule.charges.n
• inside(molecule::Molecule{Cart}, box::Box)
• isa(atoms.coords, Frac)
• write_xyz(...)
• write_xyz(...)
• ???

vdw_energetics.jl

• vdw_energy(atoms_i::Atoms{Cart}, atoms_j::Atoms{Cart}, box::Box, ljff::LJForceField)
• vdw_energy(atoms_i::Atoms{Frac}, atoms_j::Atoms{Cart}, box::Box, ljff::LJForceField)
• r² < R²_OVERLAP
• total_vdw_energy(crystal::Crystal, molecules::Array{Array{Molecule{Frac}, 1}, 1}, ljff::LJForceField)
• total_vdw_energy(molecules::Array{Array{Molecule{Frac}, 1}, 1}, ljff::LJForceField, box::Box)

[eahenle]

The codecov integration also probably needs some tweaking, because only pushes to master seem to get updated