Between installation with conda and compilation of libraries, an intermediate path \u2013 installation of GPAW with pip \u2013 is a compromise for those who wish to text specific GPAW branches or packages.<\/p>\n\n\n\n
For example, I wish to text self-interaction error correction (SIC) and evaluate Bader charges with pybader. Neither SIC nor pybader is compatible with the recent GPAW. Here is not to get a workable version.<\/p>\n\n\n\n
# numba in pybader is not compatible with python 3.11, so create a conda environment with python 3.10\nconda create -n gpaw-pip python=3.10 \nconda activate gpaw-pip\n\nconda install -c conda-forge libxc libvdwxc\nconda install -c conda-forge ase\n# ensure that you install the right openmpi (not external)\nconda install -c conda-forge openmpi ucx\nconda install -c conda-forge compilers\nconda install -c conda-forge openblas scalapack\nconda install -c conda-forge pytest\npip install pybader\n\n# Get a developer version of GPAW with SIC\ngit clone -b dm_sic_mom_update https:\/\/gitlab.com\/alxvov\/gpaw.git\ncd gpaw\ncp siteconfig_example.py siteconfig.py\n\n# In the siteconfig.py rewrite\n'''\nfftw = True\nscalapack = True\nif scalapack:\n libraries += ['scalapack']\n'''\n\nunset CC\npython -m pip install -e .\ngpaw info<\/code><\/pre>\n\n\n\n<\/p>\n","protected":false},"excerpt":{"rendered":"
Between installation with conda and compilation of libraries, an intermediate path \u2013 installation of GPAW with pip \u2013 is a compromise for those who wish to text specific GPAW branches or packages. For example, I wish to text self-interaction error correction (SIC) and evaluate Bader charges with pybader. Neither SIC nor pybader is compatible with… 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":[12,40],"tags":[47,53,31,58,34],"class_list":["post-798","post","type-post","status-publish","format-standard","hentry","category-know-how","category-opensource","tag-bader","tag-gpaw","tag-hpc","tag-sic","tag-software"],"_links":{"self":[{"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/posts\/798","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=798"}],"version-history":[{"count":3,"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/posts\/798\/revisions"}],"predecessor-version":[{"id":858,"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/posts\/798\/revisions\/858"}],"wp:attachment":[{"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/media?parent=798"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/categories?post=798"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/tags?post=798"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}