{"id":15420155,"url":"https://github.com/awvwgk/orca-pkgbuild","last_synced_at":"2025-04-06T07:16:23.908Z","repository":{"id":100613619,"uuid":"425376694","full_name":"awvwgk/orca-pkgbuild","owner":"awvwgk","description":"Arch Linux PKGBUILD file for ORCA quantum mechanics software package","archived":false,"fork":false,"pushed_at":"2022-02-15T10:08:20.000Z","size":6,"stargazers_count":1,"open_issues_count":0,"forks_count":1,"subscribers_count":3,"default_branch":"main","last_synced_at":"2025-02-12T12:43:15.256Z","etag":null,"topics":["computational-chemistry","orca-quantum-chemistry","pkgbuild","quantum-chemistry"],"latest_commit_sha":null,"homepage":"","language":"Shell","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":null,"status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/awvwgk.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"funding":null,"license":null,"code_of_conduct":null,"threat_model":null,"audit":null,"citation":null,"codeowners":null,"security":null,"support":null,"governance":null,"roadmap":null,"authors":null,"dei":null,"publiccode":null,"codemeta":null},"funding":{"github":["awvwgk"]}},"created_at":"2021-11-07T00:10:35.000Z","updated_at":"2022-02-27T14:39:08.000Z","dependencies_parsed_at":"2023-05-16T08:15:39.624Z","dependency_job_id":null,"html_url":"https://github.com/awvwgk/orca-pkgbuild","commit_stats":{"total_commits":3,"total_committers":1,"mean_commits":3.0,"dds":0.0,"last_synced_commit":"03ed4e6177ceb34d7cfeb564e5092bb598ff73fa"},"previous_names":[],"tags_count":0,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/awvwgk%2Forca-pkgbuild","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/awvwgk%2Forca-pkgbuild/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/awvwgk%2Forca-pkgbuild/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/awvwgk%2Forca-pkgbuild/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/awvwgk","download_url":"https://codeload.github.com/awvwgk/orca-pkgbuild/tar.gz/refs/heads/main","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":247445682,"owners_count":20939961,"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":["computational-chemistry","orca-quantum-chemistry","pkgbuild","quantum-chemistry"],"created_at":"2024-10-01T17:28:27.088Z","updated_at":"2025-04-06T07:16:23.890Z","avatar_url":"https://github.com/awvwgk.png","language":"Shell","funding_links":["https://github.com/sponsors/awvwgk"],"categories":[],"sub_categories":[],"readme":"# Arch Linux package file for Orca\n\nThis PKGBUILD file installs the [Orca program](https://orcaforum.kofo.mpg.de/app.php/portal) with pacman and makes it available on the system.\nThe main purpose of this PKGBUILD is to track the files installed with pacman and automatically apply some patches.\nTo make use of this PKGBUILD you first have to download the dynamically linked Orca distribution from the Orca forum.\nDue to Orca's EULA no automatic download will be provided.\n\n\n## RPATH fixing\n\nTo make sure the Orca binaries pick up the `liborca_*.so` library correctly, an runtime path is set for each binary by using `patchelf`.\nThis is important since this PKGBUILD installs into `/opt/orca/` rather than `/usr`.\n\nGenerally, it is a good idea to patch a dynamically linked Orca installation to ensure the `liborca_*.so` can always be found:\n\n```bash\nfor f in ./orca* ./autoci*; do\n  patchelf --set-rpath '$ORIGIN' \"${f}\"\ndone\n```\n\n\n## Orca function\n\nSince Orca must be called with the full path to use MPI parallelization, a convenience function is installed which defines an `orca` function to always call the Orca binary with the full path.\n\n```bash\norca () {\n  /opt/orca/bin/orca \"$@\"\n}\n```\n\n\n## Module file\n\nAdditionally a module file for [lmod](https://lmod.readthedocs.io/en/latest/) is provided.\nIf the [lmod](https://aur.archlinux.org/packages/lmod/) package is installed the Orca binaries are not added to the `PATH` by default.\nThe module file also sets a function to always call the Orca binary with the full path:\n\n```lua\nlocal prefix = pathJoin(\"/opt/orca\")\n\nset_shell_function(\n  \"orca\",\n  pathJoin(prefix, \"bin\", \"orca\") .. \" \\\"$@\\\"\",\n  pathJoin(prefix, \"bin\", \"orca\") .. \" $*\")\n```\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fawvwgk%2Forca-pkgbuild","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fawvwgk%2Forca-pkgbuild","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fawvwgk%2Forca-pkgbuild/lists"}