use verbosity instead of iverbosity

The iverbosity is obsolete and found causing ph.x failed in qe-6.6. The `verbosity` is now set(hard code) to `high` as default.
aiidateam · Dec 14, 2020 · 06dd08c · 06dd08c
1 parent c6e70a9
commit 06dd08c
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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 +6,7 @@
  elph = .true.
  epbwrite = .true.
  epwwrite = .true.
- iverbosity = 1
+ verbosity = 'high'
  nbndsub = 8
  nk1 = 2
  nk2 = 2

diff --git a/tests/calculations/test_ph/test_ph_default.in b/tests/calculations/test_ph/test_ph_default.in
@@ -1,6 +1,6 @@
 &INPUTPH
  fildyn = 'DYN_MAT/dynamical-matrix-'
- iverbosity = 1
+ verbosity = 'high'
  ldisp = .true.
  nq1 = 2
  nq2 = 2

diff --git a/tests/calculations/test_ph/test_ph_qpoint_list.in b/tests/calculations/test_ph/test_ph_qpoint_list.in
@@ -1,6 +1,6 @@
 &INPUTPH
  fildyn = 'DYN_MAT/dynamical-matrix-'
- iverbosity = 1
+ verbosity = 'high'
  ldisp = .true.
  outdir = './out/'
  prefix = 'aiida'