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Registry for Molecular Simulation Packages
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Registry.toml

README.md

MolSim

A Julia Package Registry for packages related to molecular simulation.

To install open a Julia REPL and type

] registry add https://github.com/JuliaMolSim/MolSim.git

Afterwards use the normal package manager commands to add, remove, dev, etc the packages in this registry.

Registering a Package or a new version

Registering a new package or a new version uses the same process. First we require a specific fork of Registrator.jl, which can be installed via

] add https://github.com/GunnarFarneback/Registrator.jl

(using Registrator.jl may show a warning which you can probably ignore.)

Suppose now that we want to register a new version of JuLIP.jl:

  1. ] dev JuLIP; we will assume this puts JuLIP into ~/.julia/dev/JuLIP/.
  2. make the changes to the package
  3. Bump the version number, by manually editing Project.toml, commit and push.
  4. Now the following sequence of commands will register the new version in the MolSim registry.
    using Registrator
    using JuLIP
    regpath = joinpath(homedir(), ".julia", "registries", "MolSim")
    register(JuLIP, regpath)
    
    This edits the registry files and commits the changes.
  5. Finally, we need to push the registry
    cd ~/.julia/registries/MolSim
    git push
    

Remarks

  • A basic management tool for the MolSim registry is provided by MolSimReg.jl; With that package, Step 4 above becomes
using MolSimReg, JuLIP
MolSimReg.register(JuLIP)
  • If you don't have push access or are unsure about merging the updated registry, then make a PR. (Maybe this step should be automated at some point.)
  • Sometimes, I found that the main v1.1 environment is incompatible with the package, and using IPFitting (e.g.) will fail. In that case, one first activates the package's environment first.
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