{"id":1079,"date":"2025-06-30T14:14:49","date_gmt":"2025-06-30T14:14:49","guid":{"rendered":"https:\/\/doublelayer.eu\/vilab\/?p=1079"},"modified":"2025-06-30T14:14:49","modified_gmt":"2025-06-30T14:14:49","slug":"playing-with-new-xtb","status":"publish","type":"post","link":"https:\/\/doublelayer.eu\/vilab\/2025\/06\/30\/playing-with-new-xtb\/","title":{"rendered":"Playing with new xTB"},"content":{"rendered":"\n<p><a href=\"https:\/\/chemrxiv.org\/engage\/chemrxiv\/article-details\/685434533ba0887c335fc974\">https:\/\/chemrxiv.org\/engage\/chemrxiv\/article-details\/685434533ba0887c335fc974<\/a><\/p>\n\n\n\n<pre class=\"wp-block-code\"><code># login to HPC\nwget https:\/\/github.com\/grimme-lab\/g-xtb\/archive\/refs\/tags\/v1.0.0.tar.gz\ntar -xvf v1.0.0.tar.gz\nnano ~\/.bashrc\nadd \"export PATH=~\/g-xtb-1.0.0\/binary:$PATH\"\nexit .bashrc\nsource ~\/.bashrc\ncp -r ~\/g-xtb-1.0.0\/parameters\/ ~\/\n# create a new conda environment\nconda create gxtb\nconda activate gxtb\nconda install -c conda-forge libgfortran=14.2.0\nconda install -c conda-forge xtb\n# run\nxtb example.xyz --driver \"gxtb -grad -c xtbdriver.xyz\" --optA quick test of g-xTB\n\n<\/code><\/pre>\n","protected":false},"excerpt":{"rendered":"<p>https:\/\/chemrxiv.org\/engage\/chemrxiv\/article-details\/685434533ba0887c335fc974<\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"closed","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[12,40],"tags":[],"class_list":["post-1079","post","type-post","status-publish","format-standard","hentry","category-know-how","category-opensource"],"_links":{"self":[{"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/posts\/1079","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/comments?post=1079"}],"version-history":[{"count":1,"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/posts\/1079\/revisions"}],"predecessor-version":[{"id":1080,"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/posts\/1079\/revisions\/1080"}],"wp:attachment":[{"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/media?parent=1079"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/categories?post=1079"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/tags?post=1079"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}