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
] dev JuLIP; we will assume this puts
- make the changes to the package
- Bump the version number, by manually editing
Project.toml, commit and push.
- Now the following sequence of commands will register the new version in the
This edits the registry files and commits the changes.
using Registrator using JuLIP regpath = joinpath(homedir(), ".julia", "registries", "MolSim") register(JuLIP, regpath)
- Finally, we need to push the registry
cd ~/.julia/registries/MolSim git push
- A basic management tool for the
MolSimregistry 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
v1.1environment is incompatible with the package, and
using IPFitting(e.g.) will fail. In that case, one first activates the package's environment first.