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vossjo / ase-espresso

ase interface for Quantum Espresso
GNU General Public License v3.0
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Installation of ase-espresso #29

Closed kuangyia closed 5 years ago

kuangyia commented 5 years ago

Dear developers,

Can we install ase-espresso with "pip" or "conda" ?

Best regards, Kuangyia

vossjo commented 5 years ago

Hello Kuangyia, The installation of ase-espresso is strongly dependent on the computer cluster setup (scheduler type, local/physical scratch on nodes yes/no etc.) to maximize the performance of the calculations at the prize of a somewhat cumbersome installation. The fork by Lukasz Mentel is simplified in this context and can be installed via pip. Best