{"id":22758786,"url":"https://github.com/usu171/trj2molden","last_synced_at":"2025-03-30T08:25:54.494Z","repository":{"id":208294786,"uuid":"721139351","full_name":"Usu171/trj2molden","owner":"Usu171","description":"xyz animation to molden.input","archived":false,"fork":false,"pushed_at":"2023-11-20T16:32:54.000Z","size":4,"stargazers_count":0,"open_issues_count":0,"forks_count":0,"subscribers_count":1,"default_branch":"main","last_synced_at":"2025-02-05T10:31:55.464Z","etag":null,"topics":["orca","orca-quantum-chemistry","quantum-chemistry","xtb"],"latest_commit_sha":null,"homepage":"https://usu171.uk/2023/11/20/trj2molden/","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/Usu171.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}},"created_at":"2023-11-20T12:43:08.000Z","updated_at":"2023-11-20T17:37:36.000Z","dependencies_parsed_at":"2023-11-20T20:01:09.552Z","dependency_job_id":null,"html_url":"https://github.com/Usu171/trj2molden","commit_stats":null,"previous_names":["usu171/trj2molden"],"tags_count":0,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/Usu171%2Ftrj2molden","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/Usu171%2Ftrj2molden/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/Usu171%2Ftrj2molden/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/Usu171%2Ftrj2molden/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/Usu171","download_url":"https://codeload.github.com/Usu171/trj2molden/tar.gz/refs/heads/main","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":246293073,"owners_count":20754178,"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":["orca","orca-quantum-chemistry","quantum-chemistry","xtb"],"created_at":"2024-12-11T08:15:54.246Z","updated_at":"2025-03-30T08:25:54.478Z","avatar_url":"https://github.com/Usu171.png","language":"Shell","funding_links":[],"categories":[],"sub_categories":[],"readme":"# Calculate the molden.input file for each frame of the xyz animation\n\n**trj2inp.sh**: Generate ORCA input files for each frame of the xyz animation\n\n(You can also use input files from other software, but you need to create the corresponding `runall.sh`)\n\nHow to Use: `./trj2inp.sh trj.xyz template.inp`\n\nYou need to create a template input file\n\ne.g.\n```\n! B3LYP D3 def2-TZVP def2/J RIJCOSX noautostart miniprint nopop\n%maxcore  1000\n%pal nprocs  8 end\n* xyz 0 1\n[geometry]\n*\n```\n\n**orcarunall.sh**: Run all ORCA input files\n\n\n\n**trj2xyz.sh**: Split the xyz animation into individual .xyz files\n\nHow to Use: `./trj2xyz.sh trj.xyz`\n\n**xtbrunall.sh**: Use xTB to calculate all .xyz files\n\n**batch.sh \u0026 bath.bat**: Use Multiwfn to generate cub files for IRI\n\n**isoall.tcl**: Render IRI animation using VMD\n\n**reverse.sh**: Reverse your xyz animation file\n\n`source isoall.tcl`","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fusu171%2Ftrj2molden","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fusu171%2Ftrj2molden","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fusu171%2Ftrj2molden/lists"}