Test Coverage #238
Comments
|
The codecov integration also probably needs some tweaking, because only pushes to |
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
{{ message }}
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) == 0show(io::IO, fluid::PengRobinsonFluid)nrow(df) == 0show(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_requiredrotations_requiredverboseverboseverboseEdge(t, s) in edges(graph)verboseverboseverbosehenry.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_neutralitynet_charge(molecule::Molecule)write_xyz(box::Box, molecules::Array{Array{Molecule{Frac}, 1}, 1}, xyz_file::IOStream)i in 1:molecule.charges.ninside(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_OVERLAPtotal_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)The text was updated successfully, but these errors were encountered: