Merge pull request #673 from aiidateam/release/3.4.1

Release `v3.4.1`
aiidateam · Apr 14, 2021 · 33cb11e · 33cb11e
2 parents a08d08c + 6beb957
commit 33cb11e
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diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml
@@ -75,7 +75,7 @@ jobs:
  - name: Install system dependencies
  run: |
  sudo apt update
- sudo apt install postgresql-10
+ sudo apt install postgresql-12
 
  - name: Install python dependencies
  run: |

diff --git a/.github/workflows/develop.yml b/.github/workflows/develop.yml
@@ -50,7 +50,7 @@ jobs:
  - name: Install system dependencies
  run: |
  sudo apt update
- sudo apt install postgresql-10
+ sudo apt install postgresql-12
 
  - name: Install python dependencies
  continue-on-error: true

diff --git a/CHANGELOG.md b/CHANGELOG.md
@@ -1,3 +1,15 @@
+## v3.4.1
+
+### Dependencies
+- Dependencies: update to `aiida-pseudo==0.6.0` [[#671]](https://github.com/aiidateam/aiida-quantumespresso/pull/#671)
+
+### Documentation
+- Docs: fix `gamma_only` value in `settings_dict` [[#672]](https://github.com/aiidateam/aiida-quantumespresso/pull/#672)
+
+### Devops
+- CI: use `postgres-12` for Github Actions since `ubuntu-latest` was updated to Ubuntu Focal 20.04 [[#674]](https://github.com/aiidateam/aiida-quantumespresso/pull/#674)
+
+
 ## v3.4.0
 
 ### Features

diff --git a/aiida_quantumespresso/__init__.py b/aiida_quantumespresso/__init__.py
@@ -1,3 +1,3 @@
 # -*- coding: utf-8 -*-
 """The official AiiDA plugin for Quantum ESPRESSO."""
-__version__ = '3.4.0'
+__version__ = '3.4.1'
diff --git a/aiida_quantumespresso/cli/calculations/cp.py b/aiida_quantumespresso/cli/calculations/cp.py
@@ -23,11 +23,10 @@ def launch_calculation(code, structure, pseudo_family, max_num_machines, max_wal
  """Run a CpCalculation."""
  from aiida.orm import Dict
  from aiida.plugins import CalculationFactory
- from qe_tools import CONSTANTS
 
  from aiida_quantumespresso.utils.resources import get_default_options
 
- cutoff_wfc, cutoff_rho = pseudo_family.get_recommended_cutoffs(structure=structure)
+ cutoff_wfc, cutoff_rho = pseudo_family.get_recommended_cutoffs(structure=structure, unit='Ry')
 
  parameters = {
  'CONTROL': {
@@ -40,8 +39,8 @@ def launch_calculation(code, structure, pseudo_family, max_num_machines, max_wal
  'nstep': 10,
  },
  'SYSTEM': {
- 'ecutwfc': cutoff_wfc / CONSTANTS.ry_to_ev,
- 'ecutrho': cutoff_rho / CONSTANTS.ry_to_ev,
+ 'ecutwfc': cutoff_wfc,
+ 'ecutrho': cutoff_rho,
  'nr1b': 24,
  'nr2b': 24,
  'nr3b': 24,

diff --git a/aiida_quantumespresso/cli/calculations/neb.py b/aiida_quantumespresso/cli/calculations/neb.py
@@ -59,19 +59,18 @@ def launch_calculation(
  """
  from aiida.orm import Dict
  from aiida.plugins import CalculationFactory
- from qe_tools import CONSTANTS
 
  from aiida_quantumespresso.utils.resources import get_default_options
 
- cutoff_wfc, cutoff_rho = pseudo_family.get_recommended_cutoffs(structure=structures[0])
+ cutoff_wfc, cutoff_rho = pseudo_family.get_recommended_cutoffs(structure=structures[0], unit='Ry')
 
  pw_parameters = {
  'CONTROL': {
  'calculation': 'relax',
  },
  'SYSTEM': {
- 'ecutwfc': ecutwfc or cutoff_wfc / CONSTANTS.ry_to_ev,
- 'ecutrho': ecutrho or cutoff_rho / CONSTANTS.ry_to_ev,
+ 'ecutwfc': ecutwfc or cutoff_wfc,
+ 'ecutrho': ecutrho or cutoff_rho
  }
  }
 

diff --git a/aiida_quantumespresso/cli/calculations/pw.py b/aiida_quantumespresso/cli/calculations/pw.py
@@ -58,19 +58,18 @@ def launch_calculation(
  """Run a PwCalculation."""
  from aiida.orm import Dict, KpointsData
  from aiida.plugins import CalculationFactory
- from qe_tools import CONSTANTS
 
  from aiida_quantumespresso.utils.resources import get_default_options
 
- cutoff_wfc, cutoff_rho = pseudo_family.get_recommended_cutoffs(structure=structure)
+ cutoff_wfc, cutoff_rho = pseudo_family.get_recommended_cutoffs(structure=structure, unit='Ry')
 
  parameters = {
  'CONTROL': {
  'calculation': mode,
  },
  'SYSTEM': {
- 'ecutwfc': ecutwfc or cutoff_wfc / CONSTANTS.ry_to_ev,
- 'ecutrho': ecutrho or cutoff_rho / CONSTANTS.ry_to_ev,
+ 'ecutwfc': ecutwfc or cutoff_wfc,
+ 'ecutrho': ecutrho or cutoff_rho,
  }
  }
 

diff --git a/aiida_quantumespresso/cli/workflows/pw/bands.py b/aiida_quantumespresso/cli/workflows/pw/bands.py
@@ -40,21 +40,20 @@ def launch_workflow(
  # pylint: disable=too-many-statements
  from aiida.orm import Bool, Float, Dict
  from aiida.plugins import WorkflowFactory
- from qe_tools import CONSTANTS
 
  from aiida_quantumespresso.utils.resources import get_default_options, get_automatic_parallelization_options
 
  builder = WorkflowFactory('quantumespresso.pw.bands').get_builder()
 
- cutoff_wfc, cutoff_rho = pseudo_family.get_recommended_cutoffs(structure=structure)
+ cutoff_wfc, cutoff_rho = pseudo_family.get_recommended_cutoffs(structure=structure, unit='Ry')
 
  parameters = {
  'CONTROL': {
  'calculation': 'relax',
  },
  'SYSTEM': {
- 'ecutwfc': ecutwfc or cutoff_wfc / CONSTANTS.ry_to_ev,
- 'ecutrho': ecutrho or cutoff_rho / CONSTANTS.ry_to_ev,
+ 'ecutwfc': ecutwfc or cutoff_wfc,
+ 'ecutrho': ecutrho or cutoff_rho,
  },
  }
 

diff --git a/aiida_quantumespresso/cli/workflows/pw/base.py b/aiida_quantumespresso/cli/workflows/pw/base.py
@@ -40,18 +40,17 @@ def launch_workflow(
  """Run a `PwBaseWorkChain`."""
  from aiida.orm import Bool, Float, Dict
  from aiida.plugins import WorkflowFactory
- from qe_tools import CONSTANTS
 
  from aiida_quantumespresso.utils.resources import get_default_options, get_automatic_parallelization_options
 
  builder = WorkflowFactory('quantumespresso.pw.base').get_builder()
 
- cutoff_wfc, cutoff_rho = pseudo_family.get_recommended_cutoffs(structure=structure)
+ cutoff_wfc, cutoff_rho = pseudo_family.get_recommended_cutoffs(structure=structure, unit='Ry')
 
  parameters = {
  'SYSTEM': {
- 'ecutwfc': ecutwfc or cutoff_wfc / CONSTANTS.ry_to_ev,
- 'ecutrho': ecutrho or cutoff_rho / CONSTANTS.ry_to_ev,
+ 'ecutwfc': ecutwfc or cutoff_wfc,
+ 'ecutrho': ecutrho or cutoff_rho,
  },
  }
 

diff --git a/aiida_quantumespresso/cli/workflows/pw/relax.py b/aiida_quantumespresso/cli/workflows/pw/relax.py
@@ -47,21 +47,20 @@ def launch_workflow(
  """Run a `PwRelaxWorkChain`."""
  from aiida.orm import Bool, Float, Dict, Str
  from aiida.plugins import WorkflowFactory
- from qe_tools import CONSTANTS
 
  from aiida_quantumespresso.utils.resources import get_default_options, get_automatic_parallelization_options
 
  builder = WorkflowFactory('quantumespresso.pw.relax').get_builder()
 
- cutoff_wfc, cutoff_rho = pseudo_family.get_recommended_cutoffs(structure=structure)
+ cutoff_wfc, cutoff_rho = pseudo_family.get_recommended_cutoffs(structure=structure, unit='Ry')
 
  parameters = {
  'CONTROL': {
  'calculation': 'relax',
  },
  'SYSTEM': {
- 'ecutwfc': ecutwfc or cutoff_wfc / CONSTANTS.ry_to_ev,
- 'ecutrho': ecutrho or cutoff_rho / CONSTANTS.ry_to_ev,
+ 'ecutwfc': ecutwfc or cutoff_wfc,
+ 'ecutrho': ecutrho or cutoff_rho,
  },
  }
 

diff --git a/aiida_quantumespresso/workflows/pw/base.py b/aiida_quantumespresso/workflows/pw/base.py
@@ -32,7 +32,7 @@ def validate_pseudo_family(value, _):
 class PwBaseWorkChain(ProtocolMixin, BaseRestartWorkChain):
  """Workchain to run a Quantum ESPRESSO pw.x calculation with automated error handling and restarts."""
 
- # pylint: disable=too-many-public-methods
+ # pylint: disable=too-many-public-methods, too-many-statements
 
  _process_class = PwCalculation
 
@@ -140,7 +140,6 @@ def get_builder_from_protocol(
  guess for the magnetic moment is automatically set in case this argument is not provided.
  :return: a process builder instance with all inputs defined ready for launch.
  """
- from qe_tools import CONSTANTS
  from aiida_quantumespresso.workflows.protocols.utils import get_starting_magnetization
 
  if isinstance(code, str):
@@ -176,13 +175,13 @@ def get_builder_from_protocol(
  'install it.'
  ) from exception
 
- cutoff_wfc, cutoff_rho = pseudo_family.get_recommended_cutoffs(structure=structure)
+ cutoff_wfc, cutoff_rho = pseudo_family.get_recommended_cutoffs(structure=structure, unit='Ry')
 
  parameters = inputs['pw']['parameters']
  parameters['CONTROL']['etot_conv_thr'] = natoms * meta_parameters['etot_conv_thr_per_atom']
  parameters['ELECTRONS']['conv_thr'] = natoms * meta_parameters['conv_thr_per_atom']
- parameters['SYSTEM']['ecutwfc'] = cutoff_wfc / CONSTANTS.ry_to_ev
- parameters['SYSTEM']['ecutrho'] = cutoff_rho / CONSTANTS.ry_to_ev
+ parameters['SYSTEM']['ecutwfc'] = cutoff_wfc
+ parameters['SYSTEM']['ecutrho'] = cutoff_rho
 
  if electronic_type is ElectronicType.INSULATOR:
  parameters['SYSTEM']['occupations'] = 'fixed'

diff --git a/docs/source/user_guide/calculation_plugins/pw.rst b/docs/source/user_guide/calculation_plugins/pw.rst
@@ -290,7 +290,7 @@ may want to use the following flag to tell QE to use the gamma-only routines
 (typically twice faster)::
 
  settings_dict = {
- 'gamma_only': False,
+ 'gamma_only': True,
  }
 
 Initialization only

diff --git a/setup.json b/setup.json
@@ -92,7 +92,7 @@
  },
  "install_requires": [
  "aiida_core[atomic_tools]~=1.4,>=1.4.4",
- "aiida-pseudo~=0.5.0",
+ "aiida-pseudo~=0.6.0",
  "jsonschema",
  "packaging",
  "qe-tools~=2.0rc1",
@@ -103,5 +103,5 @@
  "name": "aiida_quantumespresso",
  "python_requires": ">=3.6",
  "url": "https://github.com/aiidateam/aiida-quantumespresso",
- "version": "3.4.0"
+ "version": "3.4.1"
 }
diff --git a/tests/conftest.py b/tests/conftest.py
@@ -111,15 +111,15 @@ def _serialize_builder(builder):
 @pytest.fixture(scope='session', autouse=True)
 def sssp(aiida_profile, generate_upf_data):
  """Create an SSSP pseudo potential family from scratch."""
- from qe_tools import CONSTANTS
  from aiida.common.constants import elements
  from aiida.plugins import GroupFactory
 
  aiida_profile.reset_db()
 
  SsspFamily = GroupFactory('pseudo.family.sssp')
 
- cutoffs = {'standard': {}}
+ cutoffs = {}
+ stringency = 'standard'
 
  with tempfile.TemporaryDirectory() as dirpath:
  for values in elements.values():
@@ -133,15 +133,15 @@ def sssp(aiida_profile, generate_upf_data):
  handle.write(source.read())
  handle.flush()
 
- cutoffs['standard'][element] = {
- 'cutoff_wfc': 30. * CONSTANTS.ry_to_ev,
- 'cutoff_rho': 240. * CONSTANTS.ry_to_ev
+ cutoffs[element] = {
+ 'cutoff_wfc': 30.0,
+ 'cutoff_rho': 240.0,
  }
 
  label = 'SSSP/1.1/PBE/efficiency'
  family = SsspFamily.create_from_folder(dirpath, label)
 
- family.set_cutoffs(cutoffs)
+ family.set_cutoffs(cutoffs, stringency, unit='Ry')
 
  return family