Help wanted and needed#

• the speed of a GCMC or Henry simulation is determined primarily by how fast PorousMaterials.jl can compute the electrostatic and vdw potential energy. Some core functions that can speed up this are:

  • nearest_image! in src/NearestImage.jl
  • Ewald sums in src/Electrostatics.jl. (electrostatics are a huge bottleneck.)
  • src/VdWEnergetics.jl
  • The scripts test/vdw_timing.jl and test/ewald_timing.jl time the functions for benchmarking.

• consolidate eikar, eikbr, eikcr somehow without slowing down the Ewald sum.

• more tests added to tests/runtests.jl, tests/henry_tests.jl, tests/gcmc_tests.jl
• geometric-based pore size calculations (largest free and included spheres), surface area, and porosity calculations that take Framework's as input
• handle .cif's without P1 symmetry. i.e. convert any .cif to P1 symmetry
• extend gcmc_simulation to handle mixtures
• better default rules for choosing Ewald sum parameters? alpha, kvectors required...
• Henry coefficient code prints off Ewald sum params 5 times if run with one core...
• set good defaults for gcmc_simulation probabilities (as now) but also allow user to change through default arguments to the function
• automatically adjust the translation step δ in gcmc_simulation during burn cycles to have 50% acceptance of translation moves (online gradient descent?)
• EQEq or other charge equilibration schemes for assinging charges, taking a Framework as input.