aiidalab/aiidalab-qe

Gamma Point and Martyna-Tuckerman for molecules

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AndresOrtegaGuerrero commented

With the merge of #834 ,
It is necessary to allow the option to

  • Provide an option to the structure editor to create a cell size that full-fill the criteria for Martyna-Tuckerman correction

  • Martyna-Tuckerman correction CheckBox (Only For Molecules)

  • K-POINT{gamma} calculation instead of [1,1,1] [Modification of QeApp WorkChain]
    -Check aiida-quantumespresso compatibility for new pw.x (>7.2) and K-POINT{gamma} calculation
    -Check compatibility with other plugins