precompile (#245)

* precompile

Project.toml

@@ -14,6 +14,7 @@ LinearAlgebra = "37e2e46d-f89d-539d-b4ee-838fcccc9c8e"
 OffsetArrays = "6fe1bfb0-de20-5000-8ca7-80f57d26f881"
 Optim = "429524aa-4258-5aef-a3af-852621145aeb"
 Polynomials = "f27b6e38-b328-58d1-80ce-0feddd5e7a45"
+PrecompileSignatures = "91cefc8d-f054-46dc-8f8c-26e11d7c5411"
 Printf = "de0858da-6303-5e67-8744-51eddeeeb8d7"
 ProgressMeter = "92933f4c-e287-5a05-a399-4b506db050ca"
 Random = "9a3f8284-a2c9-5f02-9a11-845980a1fd5c"
@@ -34,6 +35,7 @@ JLD2 = "0.4.22"
 OffsetArrays = "1"
 Optim = "1"
 Polynomials = "3"
+PrecompileSignatures = "3.0"
 ProgressMeter = "1"
 Reexport = "1"
 Roots = "2"

src/PorousMaterials.jl

@@ -1,26 +1,13 @@
 module PorousMaterials
 
-using CSV,
-    DataFrames,
-    Distributed,
-    FIGlet,
-    Graphs,
-    JLD2,
-    LinearAlgebra,
-    OffsetArrays,
-    Optim,
-    Polynomials,
-    Printf,
-    ProgressMeter,
-    Roots,
-    SpecialFunctions,
-    Statistics,
-    StatsBase
+using CSV, DataFrames, Distributed, FIGlet, Graphs, JLD2, LinearAlgebra, OffsetArrays, Optim, 
+    Polynomials, Printf, ProgressMeter, Roots, SpecialFunctions, Statistics, StatsBase
 
 # extend Xtals
 using Reexport
 @reexport using Xtals
 import Xtals.Cart, Xtals.Frac, Xtals.write_xyz
+using PrecompileSignatures: @precompile_signatures
 
 # physical constants
 const UNIV_GAS_CONST = 8.3144598e-5 # m³-bar/(K-mol)
@@ -46,93 +33,59 @@ function __init__()
     rc[:paths][:molecules] = ""
     rc[:paths][:grids] = ""
     rc[:paths][:simulations] = ""
-    set_paths(joinpath(pwd(), "data"); no_warn=true)
-    return append_atomic_masses()
+    set_paths(joinpath(pwd(), "data"), no_warn=true)
+    append_atomic_masses()
 end
 
 function banner()
     font_num = 579
     FIGlet.render("Porous", FIGlet.availablefonts()[font_num])
-    return FIGlet.render("Materials", FIGlet.availablefonts()[font_num])
+    FIGlet.render("Materials", FIGlet.availablefonts()[font_num])
 end
 
+
 export
     # isotherm_fitting.jl
     fit_adsorption_isotherm,
 
     # molecule.jl
-    Molecule,
-    translate_by!,
-    translate_to!,
-    random_rotation!,
-    random_rotation_matrix,
-    ion,
-    distortion,
+    Molecule, translate_by!, translate_to!, random_rotation!, random_rotation_matrix, ion, distortion,
 
     # forcefield.jl
-    LJForceField,
-    replication_factors,
-    forcefield_coverage,
+    LJForceField, replication_factors, forcefield_coverage,
 
     # energy_utilities.jl
-    PotentialEnergy,
-    SystemPotentialEnergy,
+    PotentialEnergy, SystemPotentialEnergy,
 
     # vdw_energetics.jl
-    lennard_jones,
-    vdw_energy,
-    vdw_energy_no_PBC,
+    lennard_jones, vdw_energy, vdw_energy_no_PBC,
 
     # electrostatics.jl
-    electrostatic_potential_energy,
-    precompute_kvec_wts,
-    setup_Ewald_sum,
-    total,
-    Eikr,
-    total_electrostatic_potential_energy,
+    electrostatic_potential_energy, precompute_kvec_wts,
+    setup_Ewald_sum, total, Eikr, total_electrostatic_potential_energy,
 
     # mc_helpers.jl
-    random_insertion!,
-    remove_molecule!,
-    random_translation!,
-    random_reinsertion!,
-    needs_rotations,
+    random_insertion!, remove_molecule!, random_translation!, random_reinsertion!, needs_rotations,
     AdaptiveTranslationStepSize,
 
     # Grid.jl
     apply_periodic_boundary_condition!,
-    Grid,
-    write_cube,
-    read_cube,
-    energy_grid,
-    compute_accessibility_grid,
-    accessible,
-    required_n_pts,
-    xf_to_id,
-    id_to_xf,
-    update_density!,
-    find_energy_minimum,
-    origin,
-
+    Grid, write_cube, read_cube, energy_grid, compute_accessibility_grid, accessible,
+    required_n_pts, xf_to_id, id_to_xf, update_density!, find_energy_minimum, origin,
+
     # EOS.jl
-    calculate_properties,
-    PengRobinsonFluid,
-    VdWFluid,
+    calculate_properties, PengRobinsonFluid, VdWFluid,
 
     # gcmc.jl
-    μVT_sim,
-    adsorption_isotherm,
-    stepwise_adsorption_isotherm,
-    μVT_output_filename,
-    GCMCstats,
-    MarkovCounts,
-    isotherm_sim_results_to_dataframe,
-
+    μVT_sim, adsorption_isotherm, stepwise_adsorption_isotherm,
+    μVT_output_filename, GCMCstats, MarkovCounts, isotherm_sim_results_to_dataframe,
+
     # henry.jl
-    henry_coefficient,
-    henry_result_savename,
+    henry_coefficient, henry_result_savename,
 
     # energy_min.jl
-    find_energy_minimum,
-    find_energy_minimum_gridsearch
+    find_energy_minimum, find_energy_minimum_gridsearch
+
+@precompile_signatures(PorousMaterials)
+
 end