{"id":3307,"date":"2016-08-18T13:20:43","date_gmt":"2016-08-18T13:20:43","guid":{"rendered":"http:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/?page_id=3307"},"modified":"2018-06-28T13:51:23","modified_gmt":"2018-06-28T13:51:23","slug":"ase","status":"publish","type":"page","link":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/software\/applications\/ase\/","title":{"rendered":"ASE"},"content":{"rendered":"<h2>Overview<\/h2>\n<p>The Atomic Simulation Environment (ASE) is a set of tools and Python modules for setting up, manipulating, running, visualizing and analyzing atomistic simulations.<\/p>\n<p>Versions 3.16.2, 3.13.0 &#038; 3.11.0 are installed on the CSF.<\/p>\n<h2>Restrictions on use<\/h2>\n<p>This software is open source so all CSF users may access it. Please ensure you cite your usage of the software in any publications or results as per the <a href=\"https:\/\/wiki.fysik.dtu.dk\/ase\/faq.html#how-should-i-cite-ase\">ASE FAQ<\/a>.<\/p>\n<h2>Set up procedure<\/h2>\n<p>To access the software you must first load the modulefile:<\/p>\n<pre>\r\n\r\nmodule load apps\/gcc\/python-packages\/anaconda3-5.1.0\/ase\/3.16.2\r\nmodule load apps\/gcc\/ase\/3.13.0\r\nmodule load apps\/gcc\/ase\/3.11.0\r\n<\/pre>\n<p>Note: this will automatically load anaconda python for you.<\/p>\n<h2>Running the application<\/h2>\n<p>Please do not run ASE on the login node. Jobs should be submitted to the compute nodes via batch.<\/p>\n<h3>Batch job submission<\/h3>\n<p>Please write a job submission script and use <code>qsub<\/code> to submit it to the system.<\/p>\n<h2>Further info<\/h2>\n<ul>\n<li><a href=\"https:\/\/wiki.fysik.dtu.dk\/ase\/index.html\">ASE website<\/a><\/li>\n<\/ul>\n","protected":false},"excerpt":{"rendered":"<p>Overview The Atomic Simulation Environment (ASE) is a set of tools and Python modules for setting up, manipulating, running, visualizing and analyzing atomistic simulations. Versions 3.16.2, 3.13.0 &#038; 3.11.0 are installed on the CSF. Restrictions on use This software is open source so all CSF users may access it. Please ensure you cite your usage of the software in any publications or results as per the ASE FAQ. Set up procedure To access the software.. <a href=\"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/software\/applications\/ase\/\">Read more &raquo;<\/a><\/p>\n","protected":false},"author":2,"featured_media":0,"parent":31,"menu_order":0,"comment_status":"open","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-3307","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/pages\/3307","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\/2"}],"replies":[{"embeddable":true,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/comments?post=3307"}],"version-history":[{"count":6,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/pages\/3307\/revisions"}],"predecessor-version":[{"id":4770,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/pages\/3307\/revisions\/4770"}],"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=3307"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}