{"id":21402107,"url":"https://github.com/juliamolsim/molsim","last_synced_at":"2026-03-03T02:32:54.444Z","repository":{"id":39901570,"uuid":"219777815","full_name":"JuliaMolSim/MolSim","owner":"JuliaMolSim","description":"Registry for Molecular Simulation Packages","archived":false,"fork":false,"pushed_at":"2022-12-16T20:56:33.000Z","size":161,"stargazers_count":11,"open_issues_count":2,"forks_count":2,"subscribers_count":5,"default_branch":"master","last_synced_at":"2023-12-07T11:00:33.770Z","etag":null,"topics":["julia"],"latest_commit_sha":null,"homepage":null,"language":null,"has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"mit","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/JuliaMolSim.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"funding":null,"license":"LICENSE","code_of_conduct":null,"threat_model":null,"audit":null,"citation":null,"codeowners":null,"security":null,"support":null}},"created_at":"2019-11-05T15:25:35.000Z","updated_at":"2023-08-18T17:20:00.000Z","dependencies_parsed_at":"2023-01-29T16:01:30.912Z","dependency_job_id":null,"html_url":"https://github.com/JuliaMolSim/MolSim","commit_stats":null,"previous_names":[],"tags_count":0,"template":null,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/JuliaMolSim%2FMolSim","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/JuliaMolSim%2FMolSim/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/JuliaMolSim%2FMolSim/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/JuliaMolSim%2FMolSim/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/JuliaMolSim","download_url":"https://codeload.github.com/JuliaMolSim/MolSim/tar.gz/refs/heads/master","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":225921773,"owners_count":17545753,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2022-07-04T15:15:14.044Z","host_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub","repositories_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories","repository_names_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repository_names","owners_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners"}},"keywords":["julia"],"created_at":"2024-11-22T15:34:42.997Z","updated_at":"2026-03-03T02:32:49.408Z","avatar_url":"https://github.com/JuliaMolSim.png","language":null,"funding_links":[],"categories":[],"sub_categories":[],"readme":"# MolSim\n\n**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).\n\nA Julia Package Registry for packages related to molecular simulation.\n\nTo install open a Julia REPL and type\n```{julia}\n] registry add https://github.com/JuliaMolSim/MolSim.git\n```\nAfterwards use the normal package manager commands to add, remove, dev, etc the packages in this registry.\n\n## Registering a Package or a new version\n\nBoth registering a new package or a new version uses\n[`LocalRegistry`](https://github.com/GunnarFarneback/LocalRegistry.jl).\nThis needs to be installed first:\n```julia\n] add LocalRegistry\n```\n\nSuppose now that we want to register a new version of `JuLIP.jl`:\n1. `] dev JuLIP`; we will assume this puts `JuLIP` into  `~/.julia/dev/JuLIP/`.\n2. make the changes to the package\n3. Bump the version number, by manually editing `Project.toml`, commit and push.\n4. Now the following sequence of commands will register the new version in the `MolSim` registry.\n   ```julia\n   using LocalRegistry\n   using JuLIP\n   register(JuLIP, \"MolSim\")\n   ```\n   This edits the registry files and commits the changes.\n   If the package has already been registered before (i.e. this is a version update),\n   then a simple `register(\u003cpackagename\u003e)` is sufficient.\n5. Finally, we need to push the registry\n   ```bash\n   cd ~/.julia/registries/MolSim\n   git push\n   ```\n\n## Remarks\n\n* 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.)\n* 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.\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fjuliamolsim%2Fmolsim","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fjuliamolsim%2Fmolsim","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fjuliamolsim%2Fmolsim/lists"}