[XtalOpt-devel] Xtalopt considers OK runs "failures"

[ezurek at buffalo.edu]

Dear Ron,

thank you for the suggestions!

We typically use VASP, so it is good to find out if there are issues with 
other codes.

>>
>> Another useful feature would be a stop button, with an option to kill
>> jobs or not. For example I would have to kill this run if I wanted to
>> change the code. These runs take weeks.

As a work around to this issue for the moment, one can "seed" a second run 
with a subset of structures from the stopped first run. One can choose, 
for example, a number of unique structures within a certain enthalpy range 
of the most stable structure. Or all of the structures in the "pool" used 
for breeding  would be another sensible option (the structures not in the 
pool are not used anyways).

Best Regards
Eva

> These won't happen until a new maintainer comes along, but I agree,
> they'd be useful features.
>
> Dave
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>
>

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Dr. Eva Zurek

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University at Buffalo
State University of New York
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