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lsmo-epfl / aiida-zeopp

AiiDA plugin for zeo++
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Adding visvor option to the plugin #29

Closed ezpzbz closed 5 years ago

ezpzbz commented 5 years ago

These changes made the plugin able to deal with the visVoro option of zeo++ code. This option generates six output files three xyz and three vtk. Since, we only need the coordinates of Voronoi nodes for further calculations, I just modified the plugin to deal with xyz files and retrieve them.

ltalirz commented 5 years ago

Hi @pzarabadip - sorry for the long delay here; I thought we were waiting for the changes to zeo++ (which I thought would come earlier but then they didn't) ;-) Anyhow, we can ping maciek again tomorrow.

Also, I was reluctant to merge updates before the test suite was fixed - this is done now (moving away from singularity).

Since I upgraded the linters, there are now some minor conflicts in this PR. I'm resolving them in #38 and suggest we continue the discussion there.