{"id":4630,"date":"2018-03-29T12:02:00","date_gmt":"2018-03-29T12:02:00","guid":{"rendered":"http:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/?page_id=4630"},"modified":"2018-03-29T12:02:00","modified_gmt":"2018-03-29T12:02:00","slug":"goodvibes","status":"publish","type":"page","link":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/software\/applications\/goodvibes\/","title":{"rendered":"GoodVibes"},"content":{"rendered":"<h2>Overview<\/h2>\n<p><a href=\"https:\/\/github.com\/bobbypaton\/GoodVibes\">GoodVibes<\/a> is a Python program to compute quasi-harmonic thermochemical data from Gaussian frequency calculations at a given temperature\/concentration, corrected for the effects of vibrational scaling-factors and available free space in solvent.<\/p>\n<p>Version 2.0.1 is installed on the CSF. It uses Anaconda Python 2.5.0 which provides Python 2.7.11.<\/p>\n<h2>Restrictions on use<\/h2>\n<p>Details of the licence, restrictions, links to licence docs etc<br \/>\nThere are no restrictions on access this software on the CSF. It is released under the <a href=\"https:\/\/github.com\/bobbypaton\/GoodVibes\/blob\/master\/LICENSE.txt\">MIT license<\/a> and all usage should adhere to this license.<\/p>\n<h2>Set up procedure<\/h2>\n<p>To access the software you must first load the modulefile:<\/p>\n<pre>\r\nmodule load apps\/gcc\/python-packages\/anaconda-2.5.0\/goodvibes\/2.0.1\r\n<\/pre>\n<p>This will load automatically the anaconda python modulefile for you.<\/p>\n<h2>Running the application<\/h2>\n<p>Please do not run GoodVibes on the login node. Jobs should be submitted to the compute nodes via batch.<\/p>\n<p>You may run the following on the login node to see the flags\/options that the application accepts:<\/p>\n<pre>\r\nGoodVibes.py -h\r\n<\/pre>\n<h3>Serial batch job submission<\/h3>\n<p>Make sure you have the modulefile loaded then create a batch submission script, for example:<\/p>\n<pre>\r\n#!\/bin\/bash\r\n#$ -S \/bin\/bash\r\n#$ -cwd             # Job will run from the current directory\r\n#$ -V               # Job will inherit current environment settings\r\n\r\nGoodVibes.py <em>options<\/em> <em>input1<\/em> <em>input2<\/em> ...\r\n                        #\r\n                        # Input files are the files generate by Gaussian\r\n<\/pre>\n<p>Submit the jobscript using: <\/p>\n<pre>qsub <em>scriptname<\/em><\/pre>\n<p>where <em>scriptname<\/em> is the name of your jobscript.<\/p>\n<h2>Further info<\/h2>\n<ul>\n<li><a href=\"https:\/\/github.com\/bobbypaton\/GoodVibes\">GoodVibes website<\/a><\/li>\n<\/ul>\n<h2>Updates<\/h2>\n<p>None.<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Overview GoodVibes is a Python program to compute quasi-harmonic thermochemical data from Gaussian frequency calculations at a given temperature\/concentration, corrected for the effects of vibrational scaling-factors and available free space in solvent. Version 2.0.1 is installed on the CSF. It uses Anaconda Python 2.5.0 which provides Python 2.7.11. Restrictions on use Details of the licence, restrictions, links to licence docs etc There are no restrictions on access this software on the CSF. It is released.. <a href=\"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/software\/applications\/goodvibes\/\">Read more &raquo;<\/a><\/p>\n","protected":false},"author":15,"featured_media":0,"parent":31,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-4630","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/pages\/4630","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/users\/15"}],"replies":[{"embeddable":true,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/comments?post=4630"}],"version-history":[{"count":1,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/pages\/4630\/revisions"}],"predecessor-version":[{"id":4631,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/pages\/4630\/revisions\/4631"}],"up":[{"embeddable":true,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/pages\/31"}],"wp:attachment":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/media?parent=4630"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}