Improved ewald2 - Githubissues

SimonEnsemble / PorousMaterials.jl

Julia package towards classical molecular modeling of nanoporous materials

GNU General Public License v3.0

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Improved ewald2 #17

Closed SimonEnsemble closed 6 years ago

SimonEnsemble commented 6 years ago

I sped up the Ewald summations significantly. 220 ms --> 6 ms for a function call. GCMC now fully handles rigid molecules with point charges.

SimonEnsemble commented 6 years ago

@ahyork @Surluson please could one of you review, make sure tests run, then merge!

mtap-research commented 6 years ago

Hi,

SpecialFunctions and OffsetArrays are not part of regular packages in Julia, so it would be nice if these can be added as part of REQUIRE. Is there a way to auto-install dependencies? I looked around but came up empty handed.

SimonEnsemble commented 6 years ago

updated REQUIRES; OffsetArrays and SpecialFunctions weren't included automatically in my installation so I put them just in case.
cleaned up doc strings
print is b/c GCMC.jl literally prints it instead of just showing it in the REPL.
for gcmc_test.jl, always run a function once before using @time because the first run includes time to compile. see here
tests added for determining Ewald params even though implicitly already tested by getting right electrostatic potential.

SimonEnsemble commented 6 years ago

@gregchung eventually REQUIRE will be used when a user Pkg.add("PorousMaterials") to install our package. But for us I think we can copy and paste the contents of REQUIRE into ~/.julia/v0.6/REQUIRE then type Pkg.resolve() to install all of these at once? https://docs.julialang.org/en/stable/manual/packages/