diff --git a/aiida_quantumespresso/calculations/epw.py b/aiida_quantumespresso/calculations/epw.py index fb7b24b71..ef946deb9 100644 --- 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 index d83fd2fa1..49e7853ef 100644 --- 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 index a60161426..6a6d1aa8a 100644 --- 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 index 0a283e018..0a60b70fd 100644 --- 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 index 9c5befb3a..b5947fd8d 100644 --- 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 index 3488f73f7..db99082f0 100644 --- 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 index 3bd68c730..cddd348bc 100644 --- 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 index 2edaaf086..71e228b78 100644 --- 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