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DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input

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cp2k_pdos.py on ldos files

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Hi, I try to use cp2k_pdos .py to process a file that comes from relevant input in the cp2k input file ``` &PRINT &pdos nlumo -1 components .true. &ldos components...

alinelena avatar alinelena

parsing of .restart files does not work properly

Some sections in the restart file i.e. &VELOCITY 4.7881176886552909E-05 3.8830873531258781E-05 3.5516214911924149E-04 -1.7655812050904643E-04 -1.1969433249073194E-05 2.3291709597194642E-04 9.9546839712300560E-06 -6.7196397419956914E-05 6.8007594046185806E-05 1.1744969480889136E-06 9.3343337369569500E-05 1.5693104928240497E-04 &POTENTIAL 2 5 0.4100000000000000E+00 1 -0.6392081810000000E+01 2 0.3395386400000000E+00 2 0.1521898983000000E+02...

KanySUI avatar KanySUI

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DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input

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