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msg-byu / enumlib

Derivative structure enumeration library
MIT License
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Structure enumeration in uncle fails when the concentration range is limited in groundstatesearch.in #14

Closed dreith closed 8 years ago

dreith commented 8 years ago

Structure enumeration was possible in a limited concentration range, as specified in groundstatesearch.in, in an old uncle version. However, it fails in the current version. 

Running in mode: 20 - Enumerate superstructures of a given parent lattice: generate struct_enum.out                  
Reading lattice definition from lat.in

           0 references

Checking the consistency of the enumeration file...
Note: If this check fails try to remove struct_enum.out first.

 WARNING: struct_enum.out was not found, will create a new one!
 generating struct_enum.out
---------------------------------------------------------------------------------------------
Calculating derivative structures for index n= 1 to  2
Including only structures of which the concentration of each atom is in the range:
Type: 1: 50/100--100/100
Type: 2: 0/100--50/100
Volume       CPU        #HNFs  #SNFs    #reduced    % dups      volTot      RunTot
HNF:  1  0  0  0  1  0
 0  0  1
HNF:  1  0  0  0  1  0
 0  0  1
   1         0.0005        1     1         1        0.0000           0           0
HNF:  1  0  0  0  1  0
 0  0  2
HNF:  1  0  0  0  1  0
 0  0  2
HNF:  1  0  0  0  1  0
 0  0  2
HNF:  1  0  0  0  1  0
 0  0  2
HNF:  1  0  0  0  1  0
 0  1  2
HNF:  1  0  0  0  1  0
 0  1  2
HNF:  1  0  0  0  1  0
 0  1  2
HNF:  1  0  0  0  1  0
 0  1  2
   2         0.0005        7     1         3        0.5714           0           0
---------------------------------------------------------------------------------------------

groundstatesearch.in.txt lat.in.txt

wsmorgan commented 8 years ago

We had disabled this when we first started getting ready to redo the fixed concentration enumeration. Should we reinstate the old code for now or just wait until the new enumeration code is ready?

dreith commented 8 years ago

Yes, please reinstate the old code for now. We are currently using this functionality and are trying to transition from an old UNCLE version to the current one. If this functionality is not available we have to role back this transition.

glwhart commented 8 years ago

All good now.