Capolanco - #32

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capolanco wants to merge 3 commits into

mat3ra:masterfrom

capolanco:capolanco

Commits on Dec 6, 2022

Did the initial structe of the code. Create a class to handle QE input files. Create functions to read the input and create other inputs base on the class. For the moment this only works for kgrid.
cpolanco
committed
ddb871b

Commits on Dec 7, 2022

The core convergence program is working. The code iterates on fictituos files until achieving convergence. This program should work in principle for any valid input given in QE
cpolanco
committed
4932df2

Commits on Dec 8, 2022

Added support to send the QE calculations to the cluster. For that created a class to handle cluster jobs.
cpolanco
committed
2ab4508