From 31f47fd41b94b5d92b732b6108fc2fdb0e83ee04 Mon Sep 17 00:00:00 2001 From: "Michael F. Herbst" Date: Fri, 22 Nov 2024 07:02:40 +0100 Subject: [PATCH] fix --- src/atomsbase.jl | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/atomsbase.jl b/src/atomsbase.jl index 031f616..1d057f2 100644 --- a/src/atomsbase.jl +++ b/src/atomsbase.jl @@ -1,5 +1,5 @@ import AtomsBase -using AtomsBase: AbstractSystem, FlexibleSystem, ChemialSpecies, PeriodicCell, IsolatedCell +using AtomsBase: AbstractSystem, FlexibleSystem, ChemicalSpecies, PeriodicCell, IsolatedCell using Unitful using UnitfulAtomic @@ -15,8 +15,8 @@ function AtomsBase.FlexibleSystem(frame::Chemfiles.Frame) velocity_arg = (Chemfiles.velocities(frame)[:, i]u"Å/ps", ) end - species = AtomsBase.ChemicalSpecies(Chemfiles.atomic_number(atom); - atom_name=Symbol(Chemfiles.name(atom))) + species = ChemicalSpecies(Chemfiles.atomic_number(atom); + atom_name=Symbol(Chemfiles.name(atom))) if Symbol(species) != Symbol(Chemfiles.type(atom)) @warn("Ignoring non-standard atom type $(Chemfiles.type(atom)) " * "for atom $i.") @@ -25,7 +25,7 @@ function AtomsBase.FlexibleSystem(frame::Chemfiles.Frame) # Collect atomic properties atprops = Dict( :mass => Chemfiles.mass(atom)u"u", - :species => AtomsBase.ChemicalSpecies(Chemfiles.atomic_number(atom)), + :species => ChemicalSpecies(Chemfiles.atomic_number(atom)), :charge => Chemfiles.charge(atom)u"e_au", :covalent_radius => Chemfiles.covalent_radius(atom)u"Å", :vdw_radius => Chemfiles.vdw_radius(atom)*u"Å",