Fix examples

abipy/dfpt/tests/test_vzsisa.py

@@ -3,14 +3,14 @@
 import numpy as np
 import abipy.data as abidata
 
-from abipy.dfpt.qha_aproximation import QHA_App
+from abipy.dfpt.vzsisa import Vzsisa
 from abipy.core.testing import AbipyTest
 
 
 class QhaTest(AbipyTest):
 
-    def test_v_ZSISA(self):
-        """Testing v_SSISA postprocessing tools."""
+    def test_vzsisa(self):
+        """Testing Vzsisa postprocessing tools."""
         # Root points to the directory in the git submodule with the output results.
         root = os.path.join(abidata.dirpath, "data_v-ZSISA-QHA.git", "Si_v_ZSISA_approximation")
 
@@ -23,7 +23,7 @@ def test_v_ZSISA(self):
         ddb_paths = [os.path.join(root, "scale_{:d}_GSR_DDB".format(s)) for s in strains]
         phdos_paths = [os.path.join(root, "scale_{:d}_PHDOS.nc".format(s)) for s in strains2]
 
-        qha = QHA_App.from_ddb_phdos_files(ddb_paths, phdos_paths)
+        qha = Vzsisa.from_ddb_phdos_files(ddb_paths, phdos_paths)
         tstart, tstop = 0, 800
 
         # Test basic properties and get methods of qha

abipy/examples/plot/plot_qha_vzsisa.py

@@ -23,7 +23,7 @@
 ddb_paths = [os.path.join(root, "scale_{:d}_GSR_DDB".format(s)) for s in strains]
 phdos_paths = [os.path.join(root, "scale_{:d}_PHDOS.nc".format(s)) for s in strains2]
 
-qha = Vzsisa.from_ddb_phdos_Files(ddb_paths, phdos_paths)
+qha = Vzsisa.from_ddb_phdos_files(ddb_paths, phdos_paths)
 tstart, tstop = 0, 800
 
 #%%

abipy/flowtk/tests/test_vzsisa.py

@@ -1,7 +1,7 @@
 """Tests for qha module."""
 
 from abipy.core.testing import AbipyTest
-from abipy.flowtk.qha import VzsisaFlow
+from abipy.flowtk.vzsisa import VzsisaFlow
 
 
 class TestVzsisa(AbipyTest):

abipy/flowtk/vzsisa.py

@@ -128,7 +128,7 @@ def from_scf_input(cls, scf_input, bo_scales, ph_scales, ngqpt,
         relax_template.pop_tolerances()
         # optcell = 3: constant-volume optimization of cell geometry
         relax_template.set_vars(optcell=3, ionmov=ionmov, tolvrs=1e-8, toldff=1.e-6)
-        relax_template.set_vars_ifnotin(ecutsm=0.5, dilatmx=1.05)
+        #relax_template.set_vars_ifnotin(ecutsm=1.0, dilatmx=1.05)
 
         work.initial_relax_task = work.register_relax_task(relax_template)
 

abipy/flowtk/zsisa.py

@@ -127,10 +127,10 @@ def from_scf_input(cls, scf_input, eps, ngqpt,
         # Create input for relaxation and register the relaxation task.
         work.relax_template = relax_template = scf_input.deepcopy()
         relax_template.pop_tolerances()
-        # optcell = 2: full optimization of cell geometry (
+        # optcell = 2: full optimization of cell geometry
         relax_template.set_vars(optcell=2, ionmov=ionmov, tolvrs=1e-8, toldff=1.e-6)
         #if optcell is not None and optcell != 0:
-        relax_template.set_vars_ifnotin(ecutsm=0.5, dilatmx=1.05)
+        #relax_template.set_vars_ifnotin(ecutsm=1.0, dilatmx=1.05)
 
         work.initial_relax_task = work.register_relax_task(relax_template)