SelfConsistentHubbard: new implementation

The following changes are applied:
* Inputs adapted for handling both onsite and intersite
  cases (U and U+V)
* New inputs for skipping the first relaxation and for
   controlling the frequency of the call to the relax workflow
* Validation for magnetic inputs
* Outline change: always perform an scf with smearing,
   than recognize if it is a metal or insultaor; if insulator,
   than do scf with fixed occupation.
* The check on convergence over Hubbard parameters
   is performed separately on onsite (U) and intersite (V).
* Protocols through the `get_builder_from_protocol`
* `clean_workdir` input

src/aiida_quantumespresso_hp/workflows/protocols/hubbard.yaml

@@ -0,0 +1,25 @@
+default_inputs:
+ clean_workdir: True
+ meta_convergence: True
+ tolerance_onsite: 0.1
+ tolerance_intersite: 0.01
+ skip_first_relax: False
+ scf:
+ kpoints_distance: 0.4
+
+default_protocol: moderate
+protocols:
+ moderate:
+ description: 'Protocol to perform the computation at normal precision at moderate computational cost.'
+ precise:
+ description: 'Protocol to perform the computation at high precision at higher computational cost.'
+ tolerance_onsite: 0.01
+ tolerance_intersite: 0.005
+ scf:
+ kpoints_distance: 0.2
+ fast:
+ description: 'Protocol to perform the computation at low precision at minimal computational cost for testing purposes.'
+ tolerance_onsite: 0.2
+ tolerance_intersite: 0.1
+ scf:
+ kpoints_distance: 0.6

tests/pytest.ini

@@ -0,0 +1,7 @@
+[pytest]
+testpaths = tests
+filterwarnings =
+ ignore::DeprecationWarning:aio_pika:
+ ignore::DeprecationWarning:frozendict:
+ ignore::DeprecationWarning:sqlalchemy_utils:
+ ignore::DeprecationWarning:pkg_resources:

tests/workflows/protocols/test_hubbard.py

@@ -0,0 +1,82 @@
+# -*- coding: utf-8 -*-
+"""Tests for the ``SelfConsistentHubbardWorkChain.get_builder_from_protocol`` method."""
+from aiida.engine import ProcessBuilder
+import pytest
+
+from aiida_quantumespresso_hp.workflows.hubbard import SelfConsistentHubbardWorkChain
+
+
+def test_get_available_protocols():
+ """Test ``SelfConsistentHubbardWorkChain.get_available_protocols``."""
+ protocols = SelfConsistentHubbardWorkChain.get_available_protocols()
+ assert sorted(protocols.keys()) == ['fast', 'moderate', 'precise']
+ assert all('description' in protocol for protocol in protocols.values())
+
+
+def test_get_default_protocol():
+ """Test ``SelfConsistentHubbardWorkChain.get_default_protocol``."""
+ assert SelfConsistentHubbardWorkChain.get_default_protocol() == 'moderate'
+
+
+def test_default(fixture_code, data_regression, generate_hubbard_structure, serialize_builder):
+ """Test ``SelfConsistentHubbardWorkChain.get_builder_from_protocol`` for the default protocol."""
+ pw_code = fixture_code('quantumespresso.pw')
+ hp_code = fixture_code('quantumespresso.hp')
+ hubbard_structure = generate_hubbard_structure()
+
+ builder = SelfConsistentHubbardWorkChain.get_builder_from_protocol(pw_code, hp_code, hubbard_structure)
+
+ assert isinstance(builder, ProcessBuilder)
+ data_regression.check(serialize_builder(builder))
+
+
+@pytest.mark.parametrize(
+ 'overrides', (
+ {
+ 'relax_frequency': 3
+ },
+ {
+ 'tolerance_onsite': 1
+ },
+ {
+ 'tolerance_intersite': 1
+ },
+ {
+ 'meta_convergence': False
+ },
+ {
+ 'clean_workdir': False
+ },
+ )
+)
+def test_overrides(fixture_code, generate_hubbard_structure, overrides):
+ """Test specifying different``overrides`` for the ``get_builder_from_protocol()`` method."""
+ pw_code = fixture_code('quantumespresso.pw')
+ hp_code = fixture_code('quantumespresso.hp')
+ hubbard_structure = generate_hubbard_structure()
+
+ builder = SelfConsistentHubbardWorkChain.get_builder_from_protocol(
+ pw_code, hp_code, hubbard_structure, overrides=overrides
+ )
+
+ for key, value in overrides.items():
+ assert builder[key].value == value
+
+
+def test_options(fixture_code, generate_hubbard_structure):
+ """Test specifying ``options`` for the ``get_builder_from_protocol()`` method."""
+ pw_code = fixture_code('quantumespresso.pw')
+ hp_code = fixture_code('quantumespresso.hp')
+ hubbard_structure = generate_hubbard_structure()
+
+ queue_name = 'super-fast'
+ withmpi = False # The protocol default is ``True``
+
+ options = {'queue_name': queue_name, 'withmpi': withmpi}
+ builder = SelfConsistentHubbardWorkChain.get_builder_from_protocol(
+ pw_code, hp_code, hubbard_structure, options_pw=options, options_hp=options
+ )
+
+ assert builder.hubbard.hp.metadata['options']['queue_name'] == queue_name
+ assert builder.scf.pw.metadata['options']['queue_name'] == queue_name
+ assert builder.relax.base.pw.metadata['options']['queue_name'] == queue_name

tests/workflows/protocols/test_hubbard/test_default.yml

@@ -0,0 +1,96 @@
+clean_workdir: true
+hubbard:
+ hp:
+ code: test.quantumespresso.hp@localhost
+ metadata:
+ options:
+ max_wallclock_seconds: 43200
+ resources:
+ num_machines: 1
+ withmpi: true
+ parameters:
+ INPUTHP:
+ conv_thr_chi: 5.0e-06
+ settings:
+ parent_folder_symlink: true
+ parallelize_atoms: true
+ parallelize_qpoints: true
+ qpoints_distance: 0.8
+hubbard_structure: CoLiO2
+meta_convergence: true
+relax:
+ base:
+ kpoints_distance: 0.15
+ kpoints_force_parity: false
+ pw:
+ code: test.quantumespresso.pw@localhost
+ metadata:
+ options:
+ max_wallclock_seconds: 43200
+ resources:
+ num_machines: 1
+ withmpi: true
+ parameters:
+ CELL:
+ cell_dofree: all
+ press_conv_thr: 0.5
+ CONTROL:
+ calculation: vc-relax
+ etot_conv_thr: 4.0e-05
+ forc_conv_thr: 0.0001
+ tprnfor: true
+ tstress: true
+ ELECTRONS:
+ conv_thr: 8.0e-10
+ electron_maxstep: 80
+ mixing_beta: 0.4
+ SYSTEM:
+ degauss: 0.01
+ ecutrho: 240.0
+ ecutwfc: 30.0
+ nosym: false
+ occupations: smearing
+ smearing: cold
+ pseudos:
+ Co: Co<md5=04edd96127402ab6ffc358660b52a2db>
+ Li: Li<md5=90ac4658c7606c7ad16e40ce66db5a86>
+ O: O<md5=721f9895631356f7d4610e60de16fd63>
+ max_meta_convergence_iterations: 5
+ meta_convergence: true
+ volume_convergence: 0.02
+scf:
+ kpoints_distance: 0.4
+ kpoints_force_parity: false
+ pw:
+ code: test.quantumespresso.pw@localhost
+ metadata:
+ options:
+ max_wallclock_seconds: 43200
+ resources:
+ num_machines: 1
+ withmpi: true
+ parameters:
+ CONTROL:
+ calculation: scf
+ etot_conv_thr: 4.0e-05
+ forc_conv_thr: 0.0001
+ tprnfor: true
+ tstress: true
+ ELECTRONS:
+ conv_thr: 8.0e-10
+ electron_maxstep: 80
+ mixing_beta: 0.4
+ SYSTEM:
+ degauss: 0.01
+ ecutrho: 240.0
+ ecutwfc: 30.0
+ nosym: false
+ occupations: smearing
+ smearing: cold
+ pseudos:
+ Co: Co<md5=04edd96127402ab6ffc358660b52a2db>
+ Li: Li<md5=90ac4658c7606c7ad16e40ce66db5a86>
+ O: O<md5=721f9895631356f7d4610e60de16fd63>
+skip_first_relax: false
+tolerance_intersite: 0.01
+tolerance_onsite: 0.1