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@@ -11,13 +11,11 @@ wget -O POTENTIAL https://sourceforge.net/p/cp2k/code/HEAD/tree/branches/cp2k-4_ | |
sudo mkdir -p ${CP2K_DATA_DIR} | ||
sudo mv BASIS_MOLOPT POTENTIAL ${CP2K_DATA_DIR} | ||
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# install AiiDA | ||
sudo pip install aiida | ||
# install CP2K plugin (installs AiiDA as dependency) | ||
sudo pip install . | ||
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# ready the cp2k plugin | ||
sudo pip install ase | ||
sudo ln -s ${PWD}/aiida_cp2k/calculations /usr/local/lib/python2.7/dist-packages/aiida/orm/calculation/job/cp2k | ||
sudo ln -s ${PWD}/aiida_cp2k/parsers /usr/local/lib/python2.7/dist-packages/aiida/parsers/plugins/cp2k | ||
# update reentry cache | ||
sudo reentry scan | ||
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# setup aiida user | ||
verdi quicksetup --email [email protected] --first-name Some --last-name Body --institution XYZ | ||
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