Update phonon.py (#77)

yanghan234 · web-flow · commit ba7c4e68d532 · 2025-01-12T21:38:44.000+08:00
diff --git a/src/mattersim/applications/phonon.py b/src/mattersim/applications/phonon.py
@@ -150,7 +150,7 @@ def compute_phonon_spectrum_dos(
         )
 
         # plot phonon spectrum
-        phonon.auto_band_structure(plot=True, write_yaml=True).savefig(
+        phonon.auto_band_structure(plot=True, write_yaml=True, with_eigenvectors=True).savefig(
             f"{str(atoms.symbols)}_phonon_band.png", dpi=300
         )
         phonon.auto_total_dos(plot=True, write_dat=True).savefig(

Original file line number	Diff line number	Diff line change
`@@ -150,7 +150,7 @@ def compute_phonon_spectrum_dos(`
`150`	`150`	`)`
`151`	`151`
`152`	`152`	`# plot phonon spectrum`
`153`		`- phonon.auto_band_structure(plot=True, write_yaml=True).savefig(`
	`153`	`+ phonon.auto_band_structure(plot=True, write_yaml=True, with_eigenvectors=True).savefig(`
`154`	`154`	`f"{str(atoms.symbols)}_phonon_band.png", dpi=300`
`155`	`155`	`)`
`156`	`156`	`phonon.auto_total_dos(plot=True, write_dat=True).savefig(`