{"id":19244918,"url":"https://github.com/polyluxus/runmultiwfn.bash","last_synced_at":"2025-10-28T09:40:57.338Z","repository":{"id":201257042,"uuid":"114124145","full_name":"polyluxus/runMultiwfn.bash","owner":"polyluxus","description":"A wrapper for Multiwfn (Linux) written in bash.","archived":false,"fork":false,"pushed_at":"2019-09-10T14:16:01.000Z","size":353,"stargazers_count":10,"open_issues_count":0,"forks_count":1,"subscribers_count":1,"default_branch":"master","last_synced_at":"2025-04-21T10:53:47.435Z","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":"CHANGES.txt","contributing":null,"funding":null,"license":"LICENSE.txt","code_of_conduct":null,"threat_model":null,"audit":null,"citation":null,"codeowners":null,"security":null,"support":null,"governance":null}},"created_at":"2017-12-13T13:27:34.000Z","updated_at":"2025-02-06T04:50:58.000Z","dependencies_parsed_at":null,"dependency_job_id":"4ff10512-4762-4981-8033-3083b87028f2","html_url":"https://github.com/polyluxus/runMultiwfn.bash","commit_stats":null,"previous_names":["polyluxus/runmultiwfn.bash"],"tags_count":7,"template":false,"template_full_name":null,"purl":"pkg:github/polyluxus/runMultiwfn.bash","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/polyluxus%2FrunMultiwfn.bash","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/polyluxus%2FrunMultiwfn.bash/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/polyluxus%2FrunMultiwfn.bash/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/polyluxus%2FrunMultiwfn.bash/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/polyluxus","download_url":"https://codeload.github.com/polyluxus/runMultiwfn.bash/tar.gz/refs/heads/master","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/polyluxus%2FrunMultiwfn.bash/sbom","scorecard":null,"host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":281418071,"owners_count":26497723,"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","status":"online","status_checked_at":"2025-10-28T02:00:06.022Z","response_time":60,"last_error":null,"robots_txt_status":"success","robots_txt_updated_at":"2025-07-24T06:49:26.215Z","robots_txt_url":"https://github.com/robots.txt","online":true,"can_crawl_api":true,"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":"2024-11-09T17:25:48.441Z","updated_at":"2025-10-28T09:40:57.323Z","avatar_url":"https://github.com/polyluxus.png","language":"Shell","funding_links":[],"categories":[],"sub_categories":[],"readme":"# runMultiwfn.bash\n\nA wrapper for Multiwfn (Linux) written in bash.\nTested with version 3.4.1, and also with 3.5, and currently 3.6.\n\nIt does probably work without any modification for any newer\nversion; as long as the definitions of the environment variables \ndid/do not change.\nSince version 0.5.0 the legacy mode has been removed.\nIf really necessary, use an older version of this script with\na more complicated installation procedure.\nIn older versions like Multiwfn 3.3.8, \nan additional library had to be made available.\n(This was becomming too hard to maintain.)  \nDetailed instructions how to unpack and install Multiwfn in\noder to use this script effectively can be found in a separate\nfile INSTALL.txt \n\nThis 'software' comes with absolutely no warrenty. None. Nada.\nYou can (and should) modify the script for improvements\nor to adapt it to your needs. If you do, I would be grateful \nfor a little note.  \nIf you find any bugs, I appreciate a note, too.\n\nEnjoy working with this piece of code.\n\n---\n\n## How to use\n\nRequires Bash-4.2.1 (probably, that is what I tested) and \nfor the interactive sessions it uses `script` from\nthe `util-linux-ng` package to also log the keystrokes.\n\nAfter appropriate modifications of the paths of Multiwfn,\nit can simply be called with\n\n```\npath/to/runMultiwfn.sh [otions] [IPUT_FILE]\n```\n\nIf started without any argument, it is fully interactive \nand uses the defaults.\n\n---\n\n## Variables and Options\n\nThe following section contains a more detailed overview\nof the options that can be supplied to the script.\n\nThe script will (or might) attempt to read variables necessary for\nthe execution of MultiWFN from the environment settings.\nFor one reason or another, you might have already installed \nthis program, or set the variables differently.\nThen it will only provide the possibility to easier log the \noutput of the program.\nIf they are unset, they will be replaced by default values\nor they can be specified via option switches,\nor they can be controlled by the rc file.\n\nThe following option switches are available:\n \n  - `-m \u003cARG\u003e`\n       Define memory to be used per thread in byte.\n       This basically means setting the environment\n       variable `KMP_STACKSIZE`.\n       The procedure outlined in the Multiwfn manual\n       is not recommended. See INSTALL.txt\n       The default value if nothing is specified is the\n       recommended value of 64000000 byte.\n\n  - `-p \u003cARG\u003e`\n       Define number of threads to be used.\n       If not set via this switch, a default of 4 threads\n       is assumed, or whatever is set through the environment or rc.\n\n  - `-w \u003cARG\u003e`\n       Define the maximum walltime for remote execution in \n       format `[[HH:]MM:]SS`.\n       The default is `24:00:00`, which is probably too long for\n       most purposes.\n\n  - `-l \u003cARG\u003e`\n       Legacy mode (deprecated): Request different version.\n       This option has no effect any more, since all code \n       relating to it has been removed.\n       If you really need it, you have to work with an older\n       version of this script, too. Sorry.\n\n  - `-g`\n       Run without GUI.\n       MultiWFN provides a precompiled version without the \n       graphical user interface. This might be very convenient\n       if it is operated in an automated fashion.  \n\n  - `-q`\n       Supress creating a logfile.\n       By default a logfile will be created in the \n       location of execution with the base name of the\n       specified inputscript extended by the base name of this\n       script and the ending 'out'.\n       If such a file exists, then a backup copy of the old\n       file will be created.\n\n  - `-o \u003cARG\u003e` \n       Specify outputfile.\n       If you desire you can specify any location, \n       where the logfile should be saved. If you do \n       so, then you should know that any existing file\n       will be overwritten.\n\n  - `-i \u003cARG\u003e`\n       Specify ithe file on which MultiWFN should operate.\n       These are the files that are supported by\n       MultiWFN as described in section 2.5 of the program manual.\n       The script will check if the inputfile exists\n       and is readable. It will abort if neither.\n       This switch can be omitted if you supply the \n       file as the last argument, thus\n       `runMultiwfn [opts] \u003cfile\u003e` is the same as\n       `runMultiwfn [opts] -i \u003cfile\u003e`.\n       If specified more than once, the program will abort. \n\n  - `-c \u003cARG\u003e`\n       Specify a file, that contains a sequence of \n       numbers, that can be interpreted by MultiWFN.\n       The basic idea is to use the program non-interactively. \n       As far as I know the supplied file shall only contain numbers,\n       and it might contain comments.\n       There are examples available.\n       The script will check if the commandfile exists\n       and is readable. It will abort if neither.\n\n  - `-f`\n       Force to use supplied values (or defaults).\n       This will overwrite any environment variable.\n       Use with great care.\n       Really, use with great care. If variables have \n       already been set, then there is a reason. This\n       could have various reasons. Overwriting them \n       might cause failure.  \n       I am not sure anymore if this works as intended in version\n       0.5.0 of this script.\n\n  - `-k`\n       Keep temporarily created `settings.ini`.\n\n  - `-Q \u003cARG\u003e`\n       Which type of job script should be produced.\n       Arguments currently implemented: pbs-gen, bsub-rwth.\n       Mandatory for remote execution, can be set in rc.\n\n  - `-P \u003cARG\u003e`\n       Account to project.\n       Automatically selects '-Q bsub-rwth' and remote execution.\n\n  - `-s`\n       Suppress logging messages of the script.\n       (May be specified multiple times.)\n\n  - `-h`\n       Prints a short version of the options.\n\n  - `-H`\n       Displays the manual (if installed, see INSTALL.txt).\n       This requires a pdfviewer installed, which can be set in the rc.\n       The script will test a few commands before giving up (see the\n       example `runMultiwfn.rc` for details). \n\n---\n\n## Examples\n\nThe examples folder contains a few files generated with Gaussian 09, \nthat demonstrate some of the functionality of the script.  \nPlease note that these examples have not been updated to any changes\nin newer (\u003e 3.4.1) versions of Multiwfn and might not work anymore\ndue to interface changes. \nPlease check these files carefully before using them.\nIt also contains a slightly modified version of `settings.ini`,\nwhich was applicable to version 3.5 of Multiwfn.\nThere have been significant changes in version 3.6, \nit would be best to obtain this settings file from the original distribution.\nA copy of `settings.ini` found in the base directory of the script\nwill serve as a template for all runs with this script.  .\nSee INSTALL.txt for further information.\n\n---\n\n## License (GNU General Public License v3.0)\n\nrunMultiwn.sh - a wrapper script for Multiwfn  \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.txt) 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\n## Who wrote this?\n\nMartin - that is me \\\\(^-^)/\nBug reports, suggestions, complaints can be directed \nvia the github issue system (polyluxus):\nhttps://github.com/polyluxus/runMultiwfn.bash/issues\n\n(Martin; 0.6.0; 2019-09-10)\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fpolyluxus%2Frunmultiwfn.bash","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fpolyluxus%2Frunmultiwfn.bash","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fpolyluxus%2Frunmultiwfn.bash/lists"}