Pallavi-Banerjee21 / votca

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csg_inverse: allow overwriting of dU #91

Closed GoogleCodeExporter closed 9 years ago

GoogleCodeExporter commented 9 years ago
We used this in http://dx.doi.org/10.1002/mats.201100011

Overwriting could take place at two points:
-at the end of post_update or at the end of post_add
-post_update make not much sense, one wants to have the same pot, but not the 
same update
-post_add always does shift and tag at the end so overwritten potential would 
not be shifted/tagged at all.
-possibly shift can be move to post_update and tag to the first post_add task

Original issue reported on code.google.com by christop...@gmail.com on 28 Apr 2011 at 12:59

GoogleCodeExporter commented 9 years ago
> -possibly shift can be move to post_update and tag to the first post_add task
This has be done and tested. 

The attached postadd script has to be ported to VOTCA 1.2 style and that's it.

Original comment by christop...@gmail.com on 14 Jun 2011 at 10:46

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GoogleCodeExporter commented 9 years ago
This issue was closed by revision 3617edeffcad.

Original comment by christop...@gmail.com on 16 Jun 2011 at 1:37