https://github.com/juliamolsim/molsim
Registry for Molecular Simulation Packages
https://github.com/juliamolsim/molsim
julia
Last synced: 5 months ago
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Registry for Molecular Simulation Packages
- Host: GitHub
- URL: https://github.com/juliamolsim/molsim
- Owner: JuliaMolSim
- License: mit
- Created: 2019-11-05T15:25:35.000Z (over 5 years ago)
- Default Branch: master
- Last Pushed: 2022-12-16T20:56:33.000Z (over 2 years ago)
- Last Synced: 2023-12-07T11:00:33.770Z (over 1 year ago)
- Topics: julia
- Size: 157 KB
- Stars: 11
- Watchers: 5
- Forks: 2
- Open Issues: 2
-
Metadata Files:
- Readme: README.md
- License: LICENSE
Awesome Lists containing this project
README
# MolSim
**This registry is now depricated and will soon be archived. For any ACE related packages, please switch to the** [**ACE registry**](https://github.com/ACEsuit/ACEregistry).
A Julia Package Registry for packages related to molecular simulation.
To install open a Julia REPL and type
```{julia}
] 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`](https://github.com/GunnarFarneback/LocalRegistry.jl).
This needs to be installed first:
```julia
] 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.
```julia
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()` is sufficient.
5. Finally, we need to push the registry
```bash
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.