pseudo module¶
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pseudo.
brute_test
(calcs, ecutwfc, dual=None, sampling=None, constraint=None, thresh=0.001, initial_variance=0.05, grid_density=10, mult_jobs=False, conv_thresh=0.01, calc_type='relax')[source]¶
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pseudo.
crawlingMinimization
(calcs, options=None, faultTolerant=True, constraint=None, thresh=0.001, initial_variance=0.05, grid_density=10, mult_jobs=False, final_minimization='relax', calc_type='relax')[source]¶
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pseudo.
getMinimization
(origCalcs, fitVars=None, options=None, runlocal=False, faultTolerant=True, minimize_var='Energy')[source]¶
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pseudo.
plot
(resultList, xaxis='', xtitle=None, ytitle=None, title=None, rename=None, file_name='')[source]¶ takes in a list of dictionaries of dictionaries of calculations and generates a plot with the x axis being some value in the list ‘key’ and splits the calculations and plots them with each plot being a unique combination of the items in key that are not ‘xaxis’
Parameters: - resultList (list) – list of dictionaries of dictionaries of calculations
- xaxis (str) – the keyword in oneCalc that you choose to be the x axis in your plots
Keyword Arguments: - xtitle (str) – title of the x axis of the plot (default: None)
- ytitle (str) – title of the y axis of the plot (default: None)
- plotTitle (str) – title of the plots (default: None)
- rename (dict) – a mapping of the names of the keywords of whose values used to generate the plot to some other name. ex. {‘ _AFLOWPI_ECUTW_’:’wavefunction cutoff’}
- file_name (str) – use this instead of “PT_RESULTS.pdf” as filename of plot
Returns: None