Assume that all the requirements are fulfilled:<\/p>\n
Optional, but highly recommended:<\/p>\n
LibXC compilation:<\/p>\n
The LibXC compilation might not work, and GPAW would complain, so configure as follows:<\/p>\n After compiling LibXC add these lines to your Let’s install ASE using pip, because it is easy.<\/p>\n Get the GPAW source code and remove in Use either Python or Python3, and be consistent with that.<\/p>\n The\u00a0official guideline also recommends adding these lines to your Don’t forget to get setups. E.g. execute Assume that all the requirements are fulfilled: Python 2.7-3.5 NumPy 1.6.1 or later (base N-dimensional array package) ASE 3.15.0 or later (atomic simulation environment) a C-compiler LibXC 2.0.1 or later BLAS and LAPACK libraries Optional, but highly recommended: SciPy 0.7 or later (library for scientific computing, requirered for some features) an MPI library (required for… Read More<\/a><\/p>\n","protected":false},"author":5,"featured_media":0,"comment_status":"closed","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[12],"tags":[34],"class_list":["post-408","post","type-post","status-publish","format-standard","hentry","category-know-how","tag-software"],"_links":{"self":[{"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/posts\/408","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\/5"}],"replies":[{"embeddable":true,"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/comments?post=408"}],"version-history":[{"count":2,"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/posts\/408\/revisions"}],"predecessor-version":[{"id":410,"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/posts\/408\/revisions\/410"}],"wp:attachment":[{"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/media?parent=408"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/categories?post=408"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/tags?post=408"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}svn co http:\/\/www.tddft.org\/svn\/libxc\/trunk\/ libxc
\ncd libxc
\nautoreconf -i
\n.\/configure --enable-shared --prefix=\/home\/USER\/xc
\nmake -j N
\nmake install<\/code><\/p>\n.\/configure CFLAGS=\"-O2 -fPIC\" --prefix=\/home\/USER\/xc<\/code><\/p>\n.bashrc<\/code>:<\/p>\nexport C_INCLUDE_PATH=\/home\/USER\/xc\/include
\nexport LIBRARY_PATH=\/home\/USER\/xc\/lib
\nexport LD_LIBRARY_PATH=\/home\/USER\/xc\/lib<\/code><\/p>\npip install --upgrade --user ase<\/code><\/p>\nlibxc.c<\/code> in c\/xc\/<\/code> line xc_mgga_x_tb09_set_params(self->functional[0], c);<\/code>. Them compile GPAW with python setup.py install --user<\/code>. You might want to add the .local\/bin<\/code> to the path.<\/p>\n.bashrc<\/code>:<\/p>\nexport PYTHONPATH=\/home\/USER\/gpaw:$PYTHONPATH
\nexport PATH=\/home\/USER\/tools:$PATH<\/code><\/p>\ngpaw install-data DIR<\/code>. After that run the tests.<\/p>\n","protected":false},"excerpt":{"rendered":"