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A script used to calculate effective masses of holes and electrons automatically. (for DMol3 and CASTEP) Note that "Band structure" calculation and analyzation should be performed before running this ...
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This is a NOMAD parser for DMol3 . It will read DMol3 input and output files and provide all information in NOMAD's unified Metainfo based Archive format.

NOMAD accepts .zip and .tar.gz archives as uploads. Each upload can contain arbitrary files and directories. NOMAD will automatically try to choose the right parser for you files. For each parser (i.e ...