PhCalculation: use verbosity instead of iverbosity (#633)

The input keyword `iverbosity` has been deprecated since QE v5.2 and completely removed in QE 6.6 causing the `PhCalculation` to fail for those versions. Here we replace `iverbosity` with the new keyword that replaces it `verbosity`. Since QE v5.2 is so old, we no longer have to support it and simply replace `iverbosity` entirely.
aiidateam · May 25, 2021 · f4528af · f4528af
1 parent cb5f465
commit f4528af
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Showing 8 changed files with 12 additions and 10 deletions.
diff --git a/aiida_quantumespresso/calculations/epw.py b/aiida_quantumespresso/calculations/epw.py
@@ -14,7 +14,7 @@ class EpwCalculation(CalcJob):
     """`CalcJob` implementation for the epw.x code of Quantum ESPRESSO."""
 
     # Keywords that cannot be set by the user but will be set by the plugin
-    _blocked_keywords = [('INPUTEPW', 'outdir'), ('INPUTEPW', 'iverbosity'), ('INPUTEPW', 'prefix'),
+    _blocked_keywords = [('INPUTEPW', 'outdir'), ('INPUTEPW', 'verbosity'), ('INPUTEPW', 'prefix'),
                          ('INPUTEPW', 'dvscf_dir'), ('INPUTEPW', 'amass'), ('INPUTEPW', 'nq1'), ('INPUTEPW', 'nq2'),
                          ('INPUTEPW', 'nq3'), ('INPUTEPW', 'nk1'), ('INPUTEPW', 'nk2'), ('INPUTEPW', 'nk3')]
 
@@ -30,6 +30,7 @@ class EpwCalculation(CalcJob):
     _OUTPUT_SUBFOLDER = './out/'
     _SAVE_PREFIX = '/save/'
     _FOLDER_SAVE = 'save'
+    _VERBOSITY = 'high'
     _FOLDER_DYNAMICAL_MATRIX = 'DYN_MAT'
 
     # Not using symlink in pw to allow multiple nscf to run on top of the same scf
@@ -121,7 +122,7 @@ def test_offset(offset):
             raise exceptions.InputValidationError('required namelist INPUTEPW not specified')
 
         parameters['INPUTEPW']['outdir'] = self._OUTPUT_SUBFOLDER
-        parameters['INPUTEPW']['iverbosity'] = 1
+        parameters['INPUTEPW']['verbosity'] = self._VERBOSITY
         parameters['INPUTEPW']['prefix'] = self._PREFIX
 
         try:

diff --git a/aiida_quantumespresso/calculations/ph.py b/aiida_quantumespresso/calculations/ph.py
@@ -17,7 +17,7 @@ class PhCalculation(CalcJob):
     """`CalcJob` implementation for the ph.x code of Quantum ESPRESSO."""
 
     # Keywords that cannot be set by the user but will be set by the plugin
-    _blocked_keywords = [('INPUTPH', 'outdir'), ('INPUTPH', 'iverbosity'), ('INPUTPH', 'prefix'), ('INPUTPH', 'fildyn'),
+    _blocked_keywords = [('INPUTPH', 'outdir'), ('INPUTPH', 'verbosity'), ('INPUTPH', 'prefix'), ('INPUTPH', 'fildyn'),
                          ('INPUTPH', 'ldisp'), ('INPUTPH', 'nq1'), ('INPUTPH', 'nq2'), ('INPUTPH', 'nq3'),
                          ('INPUTPH', 'qplot')]
 
@@ -36,6 +36,7 @@ class PhCalculation(CalcJob):
     _DVSCF_PREFIX = 'dvscf'
     _DRHO_STAR_EXT = 'drho_rot'
     _FOLDER_DYNAMICAL_MATRIX = 'DYN_MAT'
+    _VERBOSITY = 'high'
     _OUTPUT_DYNAMICAL_MATRIX_PREFIX = os.path.join(_FOLDER_DYNAMICAL_MATRIX, 'dynamical-matrix-')
 
     # Not using symlink in pw to allow multiple nscf to run on top of the same scf
@@ -151,7 +152,7 @@ def prepare_for_submission(self, folder):
             raise exceptions.InputValidationError('required namelist INPUTPH not specified')
 
         parameters['INPUTPH']['outdir'] = self._OUTPUT_SUBFOLDER
-        parameters['INPUTPH']['iverbosity'] = 1
+        parameters['INPUTPH']['verbosity'] = self._VERBOSITY
         parameters['INPUTPH']['prefix'] = self._PREFIX
         parameters['INPUTPH']['fildyn'] = self._OUTPUT_DYNAMICAL_MATRIX_PREFIX
 

diff --git a/docs/source/user_guide/calculation_plugins/epw.rst b/docs/source/user_guide/calculation_plugins/epw.rst
@@ -48,7 +48,7 @@ Inputs
 
       'INPUTEPW', 'outdir': scratch directory
       'INPUTEPW', 'prefix': file prefix
-      'INPUTEPW', 'iverbosity': file prefix
+      'INPUTEPW', 'verbosity': file prefix
       'INPUTEPW', 'dvscf_dir': place where the dvscf from ph.x are.
       'INPUTEPW', 'amass': Atomic mass
       'INPUTEPW', 'nk1': coarse k-mesh on b1

diff --git a/docs/source/user_guide/calculation_plugins/ph.rst b/docs/source/user_guide/calculation_plugins/ph.rst
@@ -38,7 +38,7 @@ Inputs
 
       'INPUTPH', 'outdir': scratch directory
       'INPUTPH', 'prefix': file prefix
-      'INPUTPH', 'iverbosity': file prefix
+      'INPUTPH', 'verbosity': file prefix
       'INPUTPH', 'fildyn': file prefix
       'INPUTPH', 'ldisp': logic displacement
       'INPUTPH', 'nq1': q-mesh on b1

diff --git a/docs/source/user_guide/get_started/examples/ph_tutorial.rst b/docs/source/user_guide/get_started/examples/ph_tutorial.rst
@@ -17,7 +17,7 @@ The input file that we should create is more or less this one::
   &INPUTPH
      epsil = .true.
      fildyn = 'DYN_MAT/dynamical-matrix-'
-     iverbosity = 1
+     verbosity = 'high'
      ldisp = .true.
      nq1 = 1
      nq2 = 1

diff --git a/tests/calculations/test_epw/test_epw_default.in b/tests/calculations/test_epw/test_epw_default.in
@@ -6,7 +6,6 @@
   elph = .true.
   epbwrite = .true.
   epwwrite = .true.
-  iverbosity = 1
   nbndsub = 8
   nk1 = 2
   nk2 = 2
@@ -23,6 +22,7 @@
   outdir = './out/'
   prefix = 'aiida'
   proj(1) = 'Si : sp3'
+  verbosity = 'high'
   wannierize = .true.
 /
 3 cartesian

diff --git a/tests/calculations/test_ph/test_ph_default.in b/tests/calculations/test_ph/test_ph_default.in
@@ -1,10 +1,10 @@
 &INPUTPH
   fildyn = 'DYN_MAT/dynamical-matrix-'
-  iverbosity = 1
   ldisp = .true.
   nq1 = 2
   nq2 = 2
   nq3 = 2
   outdir = './out/'
   prefix = 'aiida'
+  verbosity = 'high'
 /
diff --git a/tests/calculations/test_ph/test_ph_qpoint_list.in b/tests/calculations/test_ph/test_ph_qpoint_list.in
@@ -1,10 +1,10 @@
 &INPUTPH
   fildyn = 'DYN_MAT/dynamical-matrix-'
-  iverbosity = 1
   ldisp = .true.
   outdir = './out/'
   prefix = 'aiida'
   qplot = .true.
+  verbosity = 'high'
 /
 8
       0.0000000000       0.0000000000       0.0000000000  1