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lsmo-epfl / aiida-zeopp

AiiDA plugin for zeo++
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decide how to use `output_parameters` link #2

Closed ltalirz closed 6 years ago

ltalirz commented 6 years ago

See here Populating the output_parameters link allows to check results via calc.res.<TAB> shortcut

Let's use the plugin a bit and then decide how to proceed - whether to parse the default stdout [1] or whether to merge the dictionaries gathered from the individual parsed files.

[1] network HKUST-1.cif prints

Opening File: HKUST-1.cif
Starting Voronoi decomposition
Box dimensions:
  va=(26.343000 0 0)
  vb=(0.000000 26.343000 0)
  vc=(0.000000 0.000000 26.343000)

Total particles = 624

Internal grid size = (5 5 5)

Using voro++ with radii for particles.
Performing Voronoi decomposition.
Order 4 vertex memory scaled up to 16
Volume check:
  Total domain volume  = 18280.820976
  Total Voronoi volume = 18280.820976
Voronoi decomposition finished. Rerouting Voronoi network information.
Finished rerouting information.
Finished Voronoi decomposition
ltalirz commented 6 years ago

Fixed in #9 (will simply merge dictionaries with parsed output)