eahenle
commented
6 days ago The codecov integration also probably needs some tweaking, because only pushes to master seem to get updated
Open eahenle opened 6 days ago
eahenle
commented
6 days ago The codecov integration also probably needs some tweaking, because only pushes to master seem to get updated
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)