Add src/MD/actions.jl

src/MD/actions.jl

@@ -0,0 +1,70 @@
+using AbInitioSoftwareBase: Setter
+using Dates: format, now
+using EquationsOfStateOfSolids: PressureEquation, Parameters, getparam, vsolve
+using ExpressBase: IonDynamics, VariableCellMolecularDynamics
+using QuantumESPRESSO.PWscf: PWInput, VerbositySetter
+using Accessors: @reset
+using UnifiedPseudopotentialFormat  # To work with `download_potential`
+using Unitful: Pressure, Volume, @u_str
+using UnitfulAtomic
+
+import Express.EquationOfState: CreateInput, FitEquationOfState
+
+(::CreateInput{T})(template::PWInput, cell) where {T} =
+    (customizer(cell) ∘ normalizer(T()))(template)
+
+struct CalculationSetter{T} <: Setter
+    calculation::T
+end
+function (setter::CalculationSetter)(template::PWInput)
+    if setter.calculation isa IonDynamics  # Functions can be extended, not safe
+        @reset template.control.calculation = "md"
+    elseif setter.calculation isa VariableCellMolecularDynamics
+        @reset template.control.calculation = "vc-md"
+        @reset template.ions.ion_dynamics = "beeman"
+        @reset template.cell.cell_dynamics = "w"
+    else
+        throw(ArgumentError("this should never happen!"))
+    end
+    @reset template.system.nosym = true
+    @reset template.ions.pot_extrapolation = "second-order"
+    @reset template.ions.wfc_extrapolation = "second-order"
+    return template
+end
+
+struct PseudoDirSetter <: Setter end
+function (x::PseudoDirSetter)(template::PWInput)
+    @reset template.control.pseudo_dir = abspath(template.control.pseudo_dir)
+    return template
+end
+
+normalizer(calculation) =
+    VerbositySetter("high") ∘ CalculationSetter(calculation) ∘ PseudoDirSetter()
+
+struct OutdirSetter <: Setter
+    timefmt::String
+end
+function (x::OutdirSetter)(template::PWInput)
+    # Set `outdir` to `outdir` + a subdirectory.
+    @reset template.control.outdir = abspath(
+        joinpath(
+            template.control.outdir,
+            join((template.control.prefix, format(now(), x.timefmt), rand(UInt)), '_'),
+        ),
+    )
+    if !isdir(template.control.outdir)
+        mkpath(template.control.outdir)
+    end
+    return template
+end
+
+function (::ExtractCell)(file)
+    str = read(file, String)
+    cell_parameters = last(collect(eachcellparameterscard(str)))
+    atomic_positions = last(collect(eachatomicpositionscard(str)))
+    return Cell(cell_parameters, atomic_positions)
+end
+
+customizer(cell::Cell) =
+    OutdirSetter("Y-m-d_H:M:S") ∘ CardSetter(CellParametersCard(cell, :bohr)) ∘
+    CardSetter(AtomicPositionsCard(cell))