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"--no_q_scale" will not work

Open YongliangOu opened this issue 3 years ago • 0 comments

The new implementation about "--no_q_scale" (26/04/2017) as showed below

group2.add_argument( "--no_q_scale", action = 'store_true', help = "Do not scale normal-mode coordinates fed to Phonopy by sqrt(N_a) (this is required for correct dU(Q) curves; only turn this off if you know what you're doing...!)" );

will not work, because the "ScaleQ" variable will not be changed by giving the command-line option "--no_q_scale".

Suggest to change to:

group2.add_argument( "--no_q_scale", dest = 'ScaleQ', action = 'store_false', help = "Do not scale normal-mode coordinates fed to Phonopy by sqrt(N_a) (this is required for correct dU(Q) curves; only turn this off if you know what you're doing...!)" );

YongliangOu avatar Apr 26 '22 14:04 YongliangOu