{"id":4936,"date":"2018-11-13T15:34:42","date_gmt":"2018-11-13T15:34:42","guid":{"rendered":"http:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/?page_id=4936"},"modified":"2018-11-13T16:10:25","modified_gmt":"2018-11-13T16:10:25","slug":"ccdc","status":"publish","type":"page","link":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/software\/applications\/ccdc\/","title":{"rendered":"CSD-System"},"content":{"rendered":"<p>DRAFT DRAFT DRAFT &#8211; SOFTWARE NOT READY FOR USE<\/p>\n<h2>Overview<\/h2>\n<p><a href=\"https:\/\/www.ccdc.cam.ac.uk\/solutions\/csd-system\/\">CSD-System<\/a> is a suite of tools for structural chemists. It includes the CSD Python API and GoldSuite.<\/p>\n<p>Version 2018 is installed on the CSF.<\/p>\n<h2>Restrictions on use<\/h2>\n<p>This is not free or open source software. To gain access <\/p>\n<ul>\n<li>you must be an employee or student (PG or UG) of the University of Manchester.<\/li>\n<\/ul>\n<p>The software may be used for<\/p>\n<ul>\n<li>any and all scientific research purposes, for publishable or proprietary work, and in any collaboration which does not involve payment of fees between the partners<\/li>\n<\/ul>\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\/path\/to\/module\/n.m\r\n<\/pre>\n<h2>Running the application<\/h2>\n<p>Please do not run XXX on the login node. Jobs should be submitted to the compute nodes via batch.<\/p>\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\nAPP arg1 arg2 > out.log\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<h3>Parallel batch job submission<\/h3>\n<p>Given an example parallel jobscript, including suitable PE<\/p>\n<h2>Further info<\/h2>\n<ul>\n<li><a href=\"\">APP website<\/a><\/li>\n<\/ul>\n<h2>Updates<\/h2>\n<p>None.<\/p>\n","protected":false},"excerpt":{"rendered":"<p>DRAFT DRAFT DRAFT &#8211; SOFTWARE NOT READY FOR USE Overview CSD-System is a suite of tools for structural chemists. It includes the CSD Python API and GoldSuite. Version 2018 is installed on the CSF. Restrictions on use This is not free or open source software. To gain access you must be an employee or student (PG or UG) of the University of Manchester. The software may be used for any and all scientific research purposes,.. <a href=\"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/software\/applications\/ccdc\/\">Read more &raquo;<\/a><\/p>\n","protected":false},"author":16,"featured_media":0,"parent":31,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-4936","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/pages\/4936","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\/16"}],"replies":[{"embeddable":true,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/comments?post=4936"}],"version-history":[{"count":6,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/pages\/4936\/revisions"}],"predecessor-version":[{"id":4943,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/pages\/4936\/revisions\/4943"}],"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=4936"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}