{"id":19244917,"url":"https://github.com/polyluxus/tools-for-tm.bash","last_synced_at":"2025-02-23T15:15:17.522Z","repository":{"id":201257060,"uuid":"159314025","full_name":"polyluxus/tools-for-tm.bash","owner":"polyluxus","description":"Scripts to help process and submit Turbomole calculations.","archived":false,"fork":false,"pushed_at":"2019-09-12T08:42:12.000Z","size":33,"stargazers_count":0,"open_issues_count":0,"forks_count":0,"subscribers_count":1,"default_branch":"master","last_synced_at":"2025-01-05T04:20:16.418Z","etag":null,"topics":[],"latest_commit_sha":null,"homepage":null,"language":"Shell","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"gpl-3.0","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/polyluxus.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,"governance":null}},"created_at":"2018-11-27T09:59:55.000Z","updated_at":"2019-09-12T08:39:18.000Z","dependencies_parsed_at":null,"dependency_job_id":"1a2befd8-f93d-4e32-b038-604509d2cdbc","html_url":"https://github.com/polyluxus/tools-for-tm.bash","commit_stats":null,"previous_names":["polyluxus/tools-for-tm.bash"],"tags_count":1,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/polyluxus%2Ftools-for-tm.bash","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/polyluxus%2Ftools-for-tm.bash/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/polyluxus%2Ftools-for-tm.bash/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/polyluxus%2Ftools-for-tm.bash/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/polyluxus","download_url":"https://codeload.github.com/polyluxus/tools-for-tm.bash/tar.gz/refs/heads/master","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":240331361,"owners_count":19784646,"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":[],"created_at":"2024-11-09T17:25:48.112Z","updated_at":"2025-02-23T15:15:17.502Z","avatar_url":"https://github.com/polyluxus.png","language":"Shell","funding_links":[],"categories":[],"sub_categories":[],"readme":"# tools-for-tm.bash\n\nThis repository will (hopefully someday) contain various bash scripts \nto aid the use of the quantum chemistry software package Turbomole.\n\nThis is still a work in progress and currently only contains a script to \ncreate a sumbit script for a batch queueing system.\n\nPlease understand, that this project is primarily for me to help my everyday work. \nI am happy to hear about suggestions and bugs. \nI am fairly certain, that it will be a work in progress for quite some time \nand might be therefore in constant flux. \nThis 'software' comes with absolutely no warrenty. None. Nada.\nIf you decide to use any of the scripts, it is entirely your resonsibility. \n\n## Installation\n\nIf you want to use the scripts, clone this repository.\nThe files in it are not self-contained. \nThey each need access to the resources directory.\nThe scripts can be configured with the help of `tm.tools.rc`; \nmore advisable, however, is to copy this file onto `.tm.toolsrc`\nand modify this file instead.\n\nTo make the files accessible globally, the directory where they have been stored\nmust be in the `PATH` variable.\nAlternatively, you can create softlinks to those files in a directory, \nwhich is already recognised by `PATH`, e.g. `~/bin` in my case.\n\n## Utilities\n\nThis reposity comes with the following scripts (and files):\n\n * `tm.submit.sh`\n   This tool parses and then submits a Gaussian 16 inputfile to a queueing system.\n\nAll of the scripts come with a `-h` switch to give a summary of the available options.\n\n## License (GNU General Public License v3.0)\n\ntools-for-tm.bash - a collection of scripts for turbomole  \nCopyright (C) 2019 Martin C Schwarzer\n\nThis program is free software: you can redistribute it and/or modify\nit under the terms of the GNU General Public License as published by\nthe Free Software Foundation, either version 3 of the License, or\n(at your option) any later version.\n\nThis program is distributed in the hope that it will be useful,\nbut WITHOUT ANY WARRANTY; without even the implied warranty of\nMERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the\nGNU General Public License for more details.\n\nSee [LICENSE](LICENSE) to see the full text.\n\nYou should have received a copy of the GNU General Public License\nalong with this program.  If not, see \u003chttps://www.gnu.org/licenses/\u003e.\n\nMartin (0.0.3, 2019-09-13)\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fpolyluxus%2Ftools-for-tm.bash","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fpolyluxus%2Ftools-for-tm.bash","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fpolyluxus%2Ftools-for-tm.bash/lists"}