Avoid unnecessary errors when launching Wannier90OptimizeWorkChain …
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qiaojunfeng
requested changes
Dec 13, 2023
| @@ -76,7 +88,7 @@ class Wannier90OptimizeWorkChain(Wannier90BandsWorkChain): | |||
| # chk file by setting `restart = plot` in wannier90.win. | |||
| _WANNIER90_PLOT_INPUTS = ( | |||
| "wannier_plot", | |||
| "bands_plot", | |||
| # "bands_plot", | |||
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Would be great if you could add some explanations before the commented bands_plot, sth like
the bands_plot is commented out since it is rather cheap to compute, and also we want to check the band distance during each iteration of optimizing dis_proj_min/max even if we set `separate_plotting = True`
| .get("wannier_plot", False) | ||
| ): | ||
| builder.separate_plotting = True | ||
|
|
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Maybe move these lines after the next conditional of if reference_bands:, so that we only separate_plotting if we are going to optimize_disproj
if builder.optimize_disproj == True:
YOUR_LINES_HERE
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Thanks! Do we still want to automatically separate plotting only if wannier_plot == True or always if optimize_disproj == True? The latter will cause a warning in case no plotting inputs are specified.
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I mean we auto set separate_plotting = True only if both wannier_plot = True and optimize_disproj = True
…related to `separate_plotting` input. Replace the errors with user warnings and extend the warning messages. 1. Automatically set `separate_plotting=True` if `optimize_disproj == True` and `wannier_plot == True` 2. Replace the error with a warning if `separate_plotting == True` but no plotting input is specified 3. Throw an error if `wannier_plot == True` but `separate_plotting == False`
qiaojunfeng
approved these changes
Dec 13, 2023
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…related to the
separate_plottinginput.Replace the errors with user warnings and extend the warning messages.