Add plot_gwr.py example

abipy/electrons/gwr.py

@@ -755,7 +755,7 @@ def yield_figs(self, **kwargs):  # pragma: no cover
         # TODO
         for spin in range(self.nsppol):
             for ik, kpoint in enumerate(self.sigma_kpoints):
-                kws = dict(spin=spin, include_bands = "gaps", show=False)
+                kws = dict(spin=spin, include_bands="gap", show=False)
                 yield self.plot_sigma_imag_axis(ik, **kws)
                 yield self.plot_sigma_real_axis(ik, **kws)
 

abipy/examples/plot/plot_gwr.py

@@ -0,0 +1,37 @@
+#!/usr/bin/env python
+r"""
+Visualization of GWR results
+============================
+
+This example shows how to visualize the results produced by the GWR code.
+"""
+from abipy import abilab
+import abipy.data as abidata
+
+#%%
+# Open the GWR.nc file
+# Here we use one of the GSR files shipped with abipy.
+# Replace filename with the path to your GSR file or your WFK file.
+
+from abipy.electrons.gwr import GwrFile
+gwr = GwrFile(abidata.ref_file("t01o_DS3_GWR.nc"))
+print(gwr)
+
+kpoint = 0
+include_bands = "gap"
+
+#%%
+# Plot Sigma_nk(iw) along the imaginary axis for given k-point.
+gwr.plot_sigma_imag_axis(kpoint=kpoint, include_bands=include_bands)
+
+#%%
+# Plot Sigma_nk(iw) along the real axis for given k-point.
+gwr.plot_sigma_real_axis(kpoint=kpoint)
+
+#%%
+# Plot the spectral function A(w) along the real axis.
+gwr.plot_spectral_functions()
+
+#%%
+# Plot qp-data versus KS energy
+gwr.plot_qps_vs_e0()

abipy/examples/plot/plot_xrd.py

@@ -12,7 +12,6 @@
 # Also available via the `abistruct.py xrd FILE` command line interface.
 structure = abilab.Structure.from_file(abidata.ref_file("si_scf_WFK.nc"))
 
-import sys
-if sys.version[0:3] > '2.7':
-    # pmg broke py compatibility
-    structure.plot_xrd()
+#%%
+# Plot the XRD spectrum.
+structure.plot_xrd()