MolSim

This registry is now depricated and will soon be archived. For any ACE related packages, please switch to the ACE registry.

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

Both registering a new package or a new version uses LocalRegistry. This needs to be installed first:

] add LocalRegistry

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 LocalRegistry
   using JuLIP
   register(JuLIP, "MolSim")

   This edits the registry files and commits the changes. If the package has already been registered before (i.e. this is a version update), then a simple register(<packagename>) is sufficient.
5. Finally, we need to push the registry

   cd ~/.julia/registries/MolSim
   git push

Remarks

• 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.x environment is incompatible with a package, and e.g. using IPFitting will fail. In that case, one first activates the package's environment.