Monitor

Monitoring functions for HECSS sampler

plot_band_set

 plot_band_set (bnd, units=0.0041356676623401645, lbl=None, **kwargs)

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plot_bands

 plot_bands (bnd, kpnts, units=0.0041356676623401645, decorate=True,
             lbl=None, **kwargs)

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plot_bands_file

 plot_bands_file (fn, units=0.0041356676623401645, decorate=True,
                  lbl=None, **kwargs)

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run_alamode

 run_alamode (d='phon', prefix='cryst', kpath='cryst', dfset='DFSET',
              sc='../sc/CONTCAR', o=1, n=0, c2=10, c3=6, born=None,
              charge=None, skip_fit=False)

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show_dc_conv

 show_dc_conv (bl, kpnts, max_plots=4)

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build_bnd_lst

 build_bnd_lst (directory='phon', dfset='DFSET', prefix='cryst',
                kpath='crast', sc='../sc/CONTCAR', order=1, cutoff=10,
                born=None, charge=None, verbose=False)

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build_omega

 build_omega (bl, kpnts)

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plot_omega

 plot_omega (omega)

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monitor_phonons

 monitor_phonons (directory='phon', dfset='DFSET', prefix='cryst',
                  kpath='cryst', sc='../sc/CONTCAR', order=1, cutoff=10,
                  born=None, charge=None, k_list=None, fig_out=None,
                  once=False)

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plot_stats

 plot_stats (confs, T=None, sqrN=False, show=True, plotchi2=False,
             show_samples=True)

Plot monitoring histograms for the configuration list in confs. If len(confs)<3 this function is silent.

confs - configuration list T - target temperature in Kelvin show - call show() fuction at the end (default:True) show_samples - show individual samples above the histogram

plot_stats(load_dfset('example/VASP_3C-SiC_calculated/1x1x1/T_300K/DFSET.dat'), 
           T=300, sqrN=True)

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monitor_stats

 monitor_stats (T, dfset, plotchi2=False, sqrN=False, once=False)

monitor_stats(T=600, 
              dfset='example/VASP_3C-SiC_calculated/1x1x1/T_600K/DFSET.dat', 
              once=True)

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moving_average

 moving_average (x, w)

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ewma

 ewma (data, window)

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plot_hist

 plot_hist (v, el, n, l='', alpha=0.2, normal=True, df=3)

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plot_virial_stat

 plot_virial_stat (cryst, smpl, T, normal=False)

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plot_acceptance_history

 plot_acceptance_history (smpl)

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plot_dofmu_stat

 plot_dofmu_stat (cryst, dofmu, skip=10, window=10, normal=False)

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plot_xs_stat

 plot_xs_stat (cryst, xsl, skip=10, window=10)