From 1a90ef617719c1ab53152eeacd01635c86aa6cef Mon Sep 17 00:00:00 2001
From: Bonan Zhu <zhubonan@outlook.com>
Date: Thu, 4 Nov 2021 20:05:26 +0000
Subject: [PATCH 01/17] Added the CASTEP oxide-validation protocol

---
 .../workflows/relax/castep/protocol.yml       | 38 +++++++++++++++++++
 1 file changed, 38 insertions(+)

diff --git a/aiida_common_workflows/workflows/relax/castep/protocol.yml b/aiida_common_workflows/workflows/relax/castep/protocol.yml
index b08a6b47..bdc85511 100644
--- a/aiida_common_workflows/workflows/relax/castep/protocol.yml
+++ b/aiida_common_workflows/workflows/relax/castep/protocol.yml
@@ -83,3 +83,41 @@ fast:
                     geom_force_tol: 0.05
                     geom_energy_tol: 2.0e-5
                     geom_stress_tol: 0.1
+
+
+oxides-validation:
+    name: 'oxides-validation'
+    description: 'Protocol for the oxides validation study.'
+    relax:
+        relax_options:
+            max_meta_iterations: 5
+
+        base:
+            pseudos_family: 'C19'
+            max_iterations: 5
+            kpoints_spacing: 0.04    # Equivalent to `kpoints_mp_spacing : 0.00636` - very fine...
+            ensure_gamma_centering: True   # Ensure that the kpoint grid is Gamma-centered
+            calc:
+                parameters:
+                    task: geometryoptimisation
+                    xc_functional: pbe
+                    symmetry_generate: true
+                    snap_to_symmetry: true
+                    calculate_stress: true
+                    basis_precision: precise
+                    write_otfg: false
+                    opt_strategy: speed
+                    write_bib: false
+                    max_scf_cycles: 100
+                    elec_energy_tol: 1e-8
+                    geom_force_tol: 0.03
+                    geom_energy_tol: 1.0e-5
+                    geom_stress_tol: 0.05
+                    grid_scale: 2
+                    fine_grid_scale : 3
+                    # Revised smearing scheme for the oxide validation project
+                    smearing_width: 0.06122561905370023   # Equivalent to 0.0045 Ry
+                    smearing_scheme: FERMIDIRAC
+                    perc_extra_bands: 0.3     # More bands by default
+                settings:
+                    ADDITIONAL_RETRIEVE_TEMPORARY_LIST: ["aiida.castep_bin"]

From a47cfc870fc403cd33d243bad91d79d37ce30954 Mon Sep 17 00:00:00 2001
From: Bonan Zhu <zhubonan@outlook.com>
Date: Fri, 5 Nov 2021 07:55:08 +0000
Subject: [PATCH 02/17] Update for CASTEP

---
 aiida_common_workflows/workflows/eos.py          | 16 +++++++++++-----
 .../workflows/relax/castep/generator.py          |  3 ++-
 .../workflows/relax/castep/protocol.yml          |  4 ++--
 .../workflows/relax/generator.py                 |  2 +-
 4 files changed, 16 insertions(+), 9 deletions(-)

diff --git a/aiida_common_workflows/workflows/eos.py b/aiida_common_workflows/workflows/eos.py
index ae2c511b..d25a993e 100644
--- a/aiida_common_workflows/workflows/eos.py
+++ b/aiida_common_workflows/workflows/eos.py
@@ -140,11 +140,17 @@ def get_sub_workchain_builder(self, scale_factor, reference_workchain=None):
         structure = scale_structure(self.inputs.structure, scale_factor)
         process_class = WorkflowFactory(self.inputs.sub_process_class)
 
-        builder = process_class.get_input_generator().get_builder(
-            structure=structure,
-            reference_workchain=reference_workchain,
-            **self.inputs.generator_inputs
-        )
+        if reference_workchain is None:
+            builder = process_class.get_input_generator().get_builder(
+                structure=structure,
+                **self.inputs.generator_inputs
+            )
+        else:
+            builder = process_class.get_input_generator().get_builder(
+                structure=structure,
+                reference_workchain=reference_workchain,
+                **self.inputs.generator_inputs
+            )
         builder._update(**self.inputs.get('sub_process', {}))  # pylint: disable=protected-access
 
         return builder, structure
diff --git a/aiida_common_workflows/workflows/relax/castep/generator.py b/aiida_common_workflows/workflows/relax/castep/generator.py
index 3633c63e..868a15a4 100644
--- a/aiida_common_workflows/workflows/relax/castep/generator.py
+++ b/aiida_common_workflows/workflows/relax/castep/generator.py
@@ -348,7 +348,8 @@ def generate_inputs_base(
         'kpoints_spacing': orm.Float(merged['kpoints_spacing'] / 2 / pi),
         'max_iterations': orm.Int(merged['max_iterations']),
         'pseudos_family': orm.Str(otfg_family.label),
-        'calc': calc_dictionary
+        'calc': calc_dictionary,
+        'ensure_gamma_centering': orm.Bool(merged.get('ensure_gamma_centering', False)),
     }
 
     return dictionary
diff --git a/aiida_common_workflows/workflows/relax/castep/protocol.yml b/aiida_common_workflows/workflows/relax/castep/protocol.yml
index bdc85511..4d717ae9 100644
--- a/aiida_common_workflows/workflows/relax/castep/protocol.yml
+++ b/aiida_common_workflows/workflows/relax/castep/protocol.yml
@@ -85,7 +85,7 @@ fast:
                     geom_stress_tol: 0.1
 
 
-oxides-validation:
+oxides_validation:
     name: 'oxides-validation'
     description: 'Protocol for the oxides validation study.'
     relax:
@@ -118,6 +118,6 @@ oxides-validation:
                     # Revised smearing scheme for the oxide validation project
                     smearing_width: 0.06122561905370023   # Equivalent to 0.0045 Ry
                     smearing_scheme: FERMIDIRAC
-                    perc_extra_bands: 0.3     # More bands by default
+                    perc_extra_bands: 30     # More bands by default
                 settings:
                     ADDITIONAL_RETRIEVE_TEMPORARY_LIST: ["aiida.castep_bin"]
diff --git a/aiida_common_workflows/workflows/relax/generator.py b/aiida_common_workflows/workflows/relax/generator.py
index 2ad8a0d3..c419edfa 100644
--- a/aiida_common_workflows/workflows/relax/generator.py
+++ b/aiida_common_workflows/workflows/relax/generator.py
@@ -32,7 +32,7 @@ def define(cls, spec):
         )
         spec.input(
             'protocol',
-            valid_type=ChoiceType(('fast', 'moderate', 'precise')),
+            valid_type=ChoiceType(('fast', 'moderate', 'precise', 'oxides_validation')),
             default='moderate',
             help='The protocol to use for the automated input generation. This value indicates the level of precision '
             'of the results and computational cost that the input parameters will be selected for.',

From 34ff5336ed4c3850f967ba448e432c30031d6659 Mon Sep 17 00:00:00 2001
From: Bonan Zhu <zhubonan@outlook.com>
Date: Wed, 10 Nov 2021 12:46:13 +0000
Subject: [PATCH 03/17] Do not write checkpoint - they are huge	!

---
 aiida_common_workflows/workflows/relax/castep/protocol.yml | 1 +
 1 file changed, 1 insertion(+)

diff --git a/aiida_common_workflows/workflows/relax/castep/protocol.yml b/aiida_common_workflows/workflows/relax/castep/protocol.yml
index 4d717ae9..7eb28668 100644
--- a/aiida_common_workflows/workflows/relax/castep/protocol.yml
+++ b/aiida_common_workflows/workflows/relax/castep/protocol.yml
@@ -108,6 +108,7 @@ oxides_validation:
                     write_otfg: false
                     opt_strategy: speed
                     write_bib: false
+                    write_checkpoint: minimal
                     max_scf_cycles: 100
                     elec_energy_tol: 1e-8
                     geom_force_tol: 0.03

From 5ff96f835ec1a4e57be9ea75fe29fb327c466f33 Mon Sep 17 00:00:00 2001
From: Bonan Zhu <zhubonan@outlook.com>
Date: Sat, 13 Nov 2021 22:32:26 +0000
Subject: [PATCH 04/17] Commit changes of the protocol.yml

---
 aiida_common_workflows/workflows/relax/castep/protocol.yml | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/aiida_common_workflows/workflows/relax/castep/protocol.yml b/aiida_common_workflows/workflows/relax/castep/protocol.yml
index 7eb28668..16ee54fb 100644
--- a/aiida_common_workflows/workflows/relax/castep/protocol.yml
+++ b/aiida_common_workflows/workflows/relax/castep/protocol.yml
@@ -109,6 +109,7 @@ oxides_validation:
                     opt_strategy: speed
                     write_bib: false
                     write_checkpoint: minimal
+                    finite_basis_corr: none   # No finite basis corr as we are NOT moving any atoms....
                     max_scf_cycles: 100
                     elec_energy_tol: 1e-8
                     geom_force_tol: 0.03
@@ -119,6 +120,6 @@ oxides_validation:
                     # Revised smearing scheme for the oxide validation project
                     smearing_width: 0.06122561905370023   # Equivalent to 0.0045 Ry
                     smearing_scheme: FERMIDIRAC
-                    perc_extra_bands: 30     # More bands by default
+                    perc_extra_bands: 80
                 settings:
                     ADDITIONAL_RETRIEVE_TEMPORARY_LIST: ["aiida.castep_bin"]

From ccfbd43dafc328a0a8bf1e86aee40a20b4873e53 Mon Sep 17 00:00:00 2001
From: Bonan Zhu <zhubonan@outlook.com>
Date: Thu, 18 Nov 2021 08:38:28 +0000
Subject: [PATCH 05/17] Added set with increased kspacing

---
 .../workflows/relax/castep/protocol.yml       | 43 ++++++++++++++++++-
 .../workflows/relax/generator.py              |  2 +-
 2 files changed, 43 insertions(+), 2 deletions(-)

diff --git a/aiida_common_workflows/workflows/relax/castep/protocol.yml b/aiida_common_workflows/workflows/relax/castep/protocol.yml
index 16ee54fb..eebf3fc1 100644
--- a/aiida_common_workflows/workflows/relax/castep/protocol.yml
+++ b/aiida_common_workflows/workflows/relax/castep/protocol.yml
@@ -95,7 +95,48 @@ oxides_validation:
         base:
             pseudos_family: 'C19'
             max_iterations: 5
-            kpoints_spacing: 0.04    # Equivalent to `kpoints_mp_spacing : 0.00636` - very fine...
+            #kpoints_spacing: 0.04    # Equivalent to `kpoints_mp_spacing : 0.00636` - very fine...
+            kpoints_spacing: 0.10    # Equivalent to `kpoints_mp_spacing : 0.00636` - very fine...
+            ensure_gamma_centering: True   # Ensure that the kpoint grid is Gamma-centered
+            calc:
+                parameters:
+                    task: geometryoptimisation
+                    xc_functional: pbe
+                    symmetry_generate: true
+                    snap_to_symmetry: true
+                    calculate_stress: true
+                    basis_precision: precise
+                    write_otfg: false
+                    opt_strategy: speed
+                    write_bib: false
+                    write_checkpoint: minimal
+                    finite_basis_corr: none   # No finite basis corr as we are NOT moving any atoms....
+                    max_scf_cycles: 100
+                    elec_energy_tol: 1e-8
+                    geom_force_tol: 0.03
+                    geom_energy_tol: 1.0e-5
+                    geom_stress_tol: 0.05
+                    grid_scale: 2
+                    fine_grid_scale : 3
+                    # Revised smearing scheme for the oxide validation project
+                    smearing_width: 0.06122561905370023   # Equivalent to 0.0045 Ry
+                    smearing_scheme: FERMIDIRAC
+                    perc_extra_bands: 80
+                settings:
+                    ADDITIONAL_RETRIEVE_TEMPORARY_LIST: ["aiida.castep_bin"]
+
+oxides_validation_k_015:
+    name: 'oxides-validation-kspacing-0.15'
+    description: 'Protocol for the oxides validation study.'
+    relax:
+        relax_options:
+            max_meta_iterations: 5
+
+        base:
+            pseudos_family: 'C19'
+            max_iterations: 5
+            #kpoints_spacing: 0.04    # Equivalent to `kpoints_mp_spacing : 0.00636` - very fine...
+            kpoints_spacing: 0.15     # Increased kspacing for checks
             ensure_gamma_centering: True   # Ensure that the kpoint grid is Gamma-centered
             calc:
                 parameters:
diff --git a/aiida_common_workflows/workflows/relax/generator.py b/aiida_common_workflows/workflows/relax/generator.py
index c419edfa..728d5817 100644
--- a/aiida_common_workflows/workflows/relax/generator.py
+++ b/aiida_common_workflows/workflows/relax/generator.py
@@ -32,7 +32,7 @@ def define(cls, spec):
         )
         spec.input(
             'protocol',
-            valid_type=ChoiceType(('fast', 'moderate', 'precise', 'oxides_validation')),
+            valid_type=ChoiceType(('fast', 'moderate', 'precise', 'oxides_validation', 'oxides_validation_k_015')),
             default='moderate',
             help='The protocol to use for the automated input generation. This value indicates the level of precision '
             'of the results and computational cost that the input parameters will be selected for.',

From c0f8b62aa61a3c7db0195606724279aced31ae05 Mon Sep 17 00:00:00 2001
From: Bonan Zhu <zhubonan@outlook.com>
Date: Thu, 13 Jan 2022 15:02:15 +0000
Subject: [PATCH 06/17] Initial commit for the CASTEP common workchain

---
 .../workflows/bands/castep/__init__.py        |  0
 .../workflows/bands/castep/generator.py       | 65 +++++++++++++++++++
 .../workflows/bands/castep/workchain.py       | 40 ++++++++++++
 3 files changed, 105 insertions(+)
 create mode 100644 aiida_common_workflows/workflows/bands/castep/__init__.py
 create mode 100644 aiida_common_workflows/workflows/bands/castep/generator.py
 create mode 100644 aiida_common_workflows/workflows/bands/castep/workchain.py

diff --git a/aiida_common_workflows/workflows/bands/castep/__init__.py b/aiida_common_workflows/workflows/bands/castep/__init__.py
new file mode 100644
index 00000000..e69de29b
diff --git a/aiida_common_workflows/workflows/bands/castep/generator.py b/aiida_common_workflows/workflows/bands/castep/generator.py
new file mode 100644
index 00000000..066f46ba
--- /dev/null
+++ b/aiida_common_workflows/workflows/bands/castep/generator.py
@@ -0,0 +1,65 @@
+# -*- coding: utf-8 -*-
+"""Implementation of `aiida_common_workflows.common.bands.generator.CommonBandsInputGenerator` for CASTEP."""
+from aiida import engine, orm
+
+from aiida_common_workflows.generators import CodeType
+
+from ..generator import CommonBandsInputGenerator
+
+__all__ = ('CastepCommonBandsInputGenerator',)
+
+
+class CastepCommonBandsInputGenerator(CommonBandsInputGenerator):
+    """Generator of inputs for the CastepCommonBandsWorkChain"""
+
+    @classmethod
+    def define(cls, spec):
+        """Define the specification of the input generator.
+
+        The ports defined on the specification are the inputs that will be accepted by the ``get_builder`` method.
+        """
+        super().define(spec)
+        spec.inputs['engines']['bands']['code'].valid_type = CodeType('castep.castep')
+
+    def _construct_builder(self, **kwargs) -> engine.ProcessBuilder:
+        """Construct a process builder based on the provided keyword arguments.
+
+        The keyword arguments will have been validated against the input generator specification.
+        """
+        # pylint: disable=too-many-branches,too-many-statements,too-many-locals
+        engines = kwargs.get('engines', None)
+        parent_folder = kwargs['parent_folder']
+        bands_kpoints = kwargs['bands_kpoints']
+
+        # From the parent folder, we retrieve the calculation that created it. Note
+        # that we are sure it exists (it wouldn't be the same for WorkChains). We then check
+        # that it is a CastepCalculation and create the builder.
+        parent_castep_calc = parent_folder.creator
+        if parent_castep_calc.process_type != 'aiida.calculations:castep.castep':
+            raise ValueError('The `parent_folder` has not been created by a CastepCalculation')
+        builder_castep_calc = parent_castep_calc.get_builder_restart()
+
+        # Construct the builder of the `common_bands_wc` from the builder of a CastepCalculation.
+        builder_common_bands_wc = self.process_class.get_builder()
+        builder_common_bands_wc.scf.calc_options = orm.Dict(dict=dict(builder_castep_calc.metadata.options))
+        builder_castep_calc.metadata = {}
+        # Attach inputs of the calculation
+        for key, value in builder_castep_calc.items():
+            if value and key not in ['metadata', 'structure']:
+                builder_common_bands_wc.scf.calc[key] = value
+
+        # Updated the structure (in case we have one in output)
+        if 'output_structure' in parent_castep_calc.outputs:
+            builder_common_bands_wc.structure = parent_castep_calc.outputs.output_structure
+
+        engb = engines['bands']
+        builder_common_bands_wc.code = engines['bands']['code']
+        if 'options' in engb:
+            builder_common_bands_wc.options = orm.Dict(dict=engines['bands']['options'])
+
+        # Set the `bandskpoints` and the `parent_calc_folder` for restart
+        builder_common_bands_wc.bands_kpoints = bands_kpoints
+        builder_common_bands_wc.scf.reuse_folder = parent_folder
+        builder_common_bands_wc.run_separate_scf = orm.Bool(False)
+
+        return builder_common_bands_wc
diff --git a/aiida_common_workflows/workflows/bands/castep/workchain.py b/aiida_common_workflows/workflows/bands/castep/workchain.py
new file mode 100644
index 00000000..450f9dff
--- /dev/null
+++ b/aiida_common_workflows/workflows/bands/castep/workchain.py
@@ -0,0 +1,40 @@
+# -*- coding: utf-8 -*-
+"""Implementation of `aiida_common_workflows.common.relax.workchain.CommonRelaxWorkChain` for CASTEP."""
+from aiida.engine import calcfunction
+from aiida.orm import Float
+from aiida.plugins import WorkflowFactory
+
+from ..workchain import CommonBandsWorkChain
+from .generator import CastepCommonBandsInputGenerator
+
+from logging import getLogger
+logger = getLogger(__name__)
+
+__all__ = ('CastepCommonBandsWorkChain',)
+
+
+@calcfunction
+def get_fermi_energy(bands):
+    """Extract the Fermi energy from the BandsData output"""
+    efermi = bands.get_attribute("efermi")
+    if isinstance(efermi, list):
+        efermi = efermi[0]
+        logger.warn("Spin polarised calculation - using the efermi energy of the first spin channel.")
+    return Float(efermi)
+
+
+class CastepCommonBandsWorkChain(CommonBandsWorkChain):
+    """Implementation of `aiida_common_workflows.common.bands.workchain.CommonBandsWorkChain` for SIESTA."""
+
+    _process_class = WorkflowFactory('castep.bands')
+    _generator_class = CastepCommonBandsInputGenerator
+
+    def convert_outputs(self):
+        """Convert the outputs of the sub workchain to the common output specification."""
+        if 'band_structure' not in self.ctx.workchain.outputs:
+            self.report('CastepBandsWorkChain concluded without returning bands!')
+            return self.exit_codes.ERROR_SUB_PROCESS_FAILED
+
+        self.out('fermi_energy', get_fermi_energy(self.ctx.workchain.outputs['band_structure']))
+
+        self.out('bands', self.ctx.workchain.outputs['band_structure'])

From dc4d6638be7346ec7e06d56c1a7e6f9a587f9f60 Mon Sep 17 00:00:00 2001
From: Bonan Zhu <zhubonan@outlook.com>
Date: Thu, 13 Jan 2022 18:01:23 +0000
Subject: [PATCH 07/17] Updated the generation for CASTEP

---
 .../workflows/bands/castep/generator.py              | 12 +++++++++---
 1 file changed, 9 insertions(+), 3 deletions(-)

diff --git a/aiida_common_workflows/workflows/bands/castep/generator.py b/aiida_common_workflows/workflows/bands/castep/generator.py
index 066f46ba..07c12498 100644
--- a/aiida_common_workflows/workflows/bands/castep/generator.py
+++ b/aiida_common_workflows/workflows/bands/castep/generator.py
@@ -42,7 +42,11 @@ def _construct_builder(self, **kwargs) -> engine.ProcessBuilder:
         # Construct the builder of the `common_bands_wc` from the builder of a CastepCalculation.
         builder_common_bands_wc = self.process_class.get_builder()
         builder_common_bands_wc.scf.calc_options = orm.Dict(dict=dict(builder_castep_calc.metadata.options))
+        # Ensure we use castep_bin for restart, instead of the check file
+        #builder_common_bands_wc.scf.options = orm.Dict(dict={'use_castep_bin': True})
+
         builder_castep_calc.metadata = {}
+
         # Attach inputs of the calculation
         for key, value in builder_castep_calc.items():
             if value and key not in ['metadata', 'structure']:
@@ -51,15 +55,17 @@ def _construct_builder(self, **kwargs) -> engine.ProcessBuilder:
         # Updated the structure (in case we have one in output)
         if 'output_structure' in parent_castep_calc.outputs:
             builder_common_bands_wc.structure = parent_castep_calc.outputs.output_structure
+        else:
+            builder_common_bands_wc.structure = parent_castep_calc.inputs.structure
 
         engb = engines['bands']
-        builder_common_bands_wc.code = engines['bands']['code']
+        builder_common_bands_wc.scf.calc.code = engines['bands']['code']
         if 'options' in engb:
-            builder_common_bands_wc.options = orm.Dict(dict=engines['bands']['options'])
+            builder_common_bands_wc.scf.calc_options = orm.Dict(dict=engines['bands']['options'])
 
         # Set the `bandskpoints` and the `parent_calc_folder` for restart
         builder_common_bands_wc.bands_kpoints = bands_kpoints
-        builder_common_bands_wc.scf.reuse_folder = parent_folder
+        builder_common_bands_wc.scf.continuation_folder = parent_folder
         builder_common_bands_wc.run_separate_scf = orm.Bool(False)
 
         return builder_common_bands_wc

From 8d01573d9ca2a85d9307a794a553c32bf7adf30d Mon Sep 17 00:00:00 2001
From: Bonan Zhu <zhubonan@outlook.com>
Date: Thu, 13 Jan 2022 18:03:07 +0000
Subject: [PATCH 08/17] Fix typo

---
 .../workflows/bands/castep/workchain.py             | 13 +++++++------
 1 file changed, 7 insertions(+), 6 deletions(-)

diff --git a/aiida_common_workflows/workflows/bands/castep/workchain.py b/aiida_common_workflows/workflows/bands/castep/workchain.py
index 450f9dff..3f4c4f16 100644
--- a/aiida_common_workflows/workflows/bands/castep/workchain.py
+++ b/aiida_common_workflows/workflows/bands/castep/workchain.py
@@ -1,5 +1,7 @@
 # -*- coding: utf-8 -*-
 """Implementation of `aiida_common_workflows.common.relax.workchain.CommonRelaxWorkChain` for CASTEP."""
+from logging import getLogger
+
 from aiida.engine import calcfunction
 from aiida.orm import Float
 from aiida.plugins import WorkflowFactory
@@ -7,24 +9,22 @@
 from ..workchain import CommonBandsWorkChain
 from .generator import CastepCommonBandsInputGenerator
 
-from logging import getLogger
-logger = getLogger(__name__)
-
 __all__ = ('CastepCommonBandsWorkChain',)
 
 
 @calcfunction
 def get_fermi_energy(bands):
     """Extract the Fermi energy from the BandsData output"""
-    efermi = bands.get_attribute("efermi")
+    efermi = bands.get_attribute('efermi')
     if isinstance(efermi, list):
         efermi = efermi[0]
-        logger.warn("Spin polarised calculation - using the efermi energy of the first spin channel.")
+        logger = getLogger(__name__)
+        logger.warning('Spin polarised calculation - using the efermi energy of the first spin channel.')
     return Float(efermi)
 
 
 class CastepCommonBandsWorkChain(CommonBandsWorkChain):
-    """Implementation of `aiida_common_workflows.common.bands.workchain.CommonBandsWorkChain` for SIESTA."""
+    """Implementation of `aiida_common_workflows.common.bands.workchain.CommonBandsWorkChain` for CASTEP."""
 
     _process_class = WorkflowFactory('castep.bands')
     _generator_class = CastepCommonBandsInputGenerator
@@ -38,3 +38,4 @@ def convert_outputs(self):
         self.out('fermi_energy', get_fermi_energy(self.ctx.workchain.outputs['band_structure']))
 
         self.out('bands', self.ctx.workchain.outputs['band_structure'])
+        return None

From b1c7020f1e1a2f51dd7ebc92ec1603a9b12060ce Mon Sep 17 00:00:00 2001
From: Bonan Zhu <zhubonan@outlook.com>
Date: Thu, 13 Jan 2022 18:04:56 +0000
Subject: [PATCH 09/17] Remove the limitor of the protocols

---
 aiida_common_workflows/workflows/relax/generator.py | 1 -
 1 file changed, 1 deletion(-)

diff --git a/aiida_common_workflows/workflows/relax/generator.py b/aiida_common_workflows/workflows/relax/generator.py
index 90feda29..e37c46bd 100644
--- a/aiida_common_workflows/workflows/relax/generator.py
+++ b/aiida_common_workflows/workflows/relax/generator.py
@@ -32,7 +32,6 @@ def define(cls, spec):
         )
         spec.input(
             'protocol',
-            valid_type=ChoiceType(('fast', 'moderate', 'precise', 'oxides_validation', 'oxides_validation_k_015')),
             default='moderate',
             help='The protocol to use for the automated input generation. This value indicates the level of precision '
             'of the results and computational cost that the input parameters will be selected for.',

From 34060a3239987c999c161c1aec0cc930d1601231 Mon Sep 17 00:00:00 2001
From: Bonan Zhu <zhubonan@outlook.com>
Date: Fri, 21 Jan 2022 14:33:17 +0000
Subject: [PATCH 10/17] Update the generator codes

---
 .../workflows/bands/castep/generator.py        | 18 ++++++++++++++----
 .../workflows/relax/castep/generator.py        |  7 +++++++
 .../workflows/relax/generator.py               |  4 ++--
 3 files changed, 23 insertions(+), 6 deletions(-)

diff --git a/aiida_common_workflows/workflows/bands/castep/generator.py b/aiida_common_workflows/workflows/bands/castep/generator.py
index 07c12498..88a57f22 100644
--- a/aiida_common_workflows/workflows/bands/castep/generator.py
+++ b/aiida_common_workflows/workflows/bands/castep/generator.py
@@ -27,7 +27,12 @@ def _construct_builder(self, **kwargs) -> engine.ProcessBuilder:
         The keyword arguments will have been validated against the input generator specification.
         """
         # pylint: disable=too-many-branches,too-many-statements,too-many-locals
-        engines = kwargs.get('engines', None)
+
+        required_keys = ('engines', 'parent_folder', 'bands_kpoints')
+        for key in required_keys:
+            if key not in kwargs:
+                raise ValueError(f'Required key `{key}` is missing in the function argument.')
+        engines = kwargs['engines']
         parent_folder = kwargs['parent_folder']
         bands_kpoints = kwargs['bands_kpoints']
 
@@ -58,10 +63,15 @@ def _construct_builder(self, **kwargs) -> engine.ProcessBuilder:
         else:
             builder_common_bands_wc.structure = parent_castep_calc.inputs.structure
 
-        engb = engines['bands']
-        builder_common_bands_wc.scf.calc.code = engines['bands']['code']
+        try:
+            engb = engines['bands']
+        except KeyError:
+            raise ValueError('The engines dictionary passed must contains a key named `bands`.')
+
+        builder_common_bands_wc.scf.calc.code = engb['code']
+
         if 'options' in engb:
-            builder_common_bands_wc.scf.calc_options = orm.Dict(dict=engines['bands']['options'])
+            builder_common_bands_wc.scf.calc.metadata.options = engb['options']
 
         # Set the `bandskpoints` and the `parent_calc_folder` for restart
         builder_common_bands_wc.bands_kpoints = bands_kpoints
diff --git a/aiida_common_workflows/workflows/relax/castep/generator.py b/aiida_common_workflows/workflows/relax/castep/generator.py
index 7ba9172b..3c80fb09 100644
--- a/aiida_common_workflows/workflows/relax/castep/generator.py
+++ b/aiida_common_workflows/workflows/relax/castep/generator.py
@@ -46,6 +46,13 @@ def define(cls, spec):
         The ports defined on the specification are the inputs that will be accepted by the ``get_builder`` method.
         """
         super().define(spec)
+        spec.input(
+            'protocol',
+            valid_type=ChoiceType(('fast', 'moderate', 'precise', 'oxide_validation')),
+            default='moderate',
+            help='The protocol to use for the automated input generation. This value indicates the level of precision '
+            'of the results and computational cost that the input parameters will be selected for.',
+        )
         spec.inputs['spin_type'].valid_type = ChoiceType((SpinType.NONE, SpinType.COLLINEAR, SpinType.NON_COLLINEAR))
         spec.inputs['relax_type'].valid_type = ChoiceType(tuple(RelaxType))
         spec.inputs['electronic_type'].valid_type = ChoiceType((ElectronicType.METAL, ElectronicType.INSULATOR))
diff --git a/aiida_common_workflows/workflows/relax/generator.py b/aiida_common_workflows/workflows/relax/generator.py
index e37c46bd..d50f7777 100644
--- a/aiida_common_workflows/workflows/relax/generator.py
+++ b/aiida_common_workflows/workflows/relax/generator.py
@@ -6,12 +6,11 @@
 
 from aiida_common_workflows.common import ElectronicType, RelaxType, SpinType
 from aiida_common_workflows.generators import ChoiceType, InputGenerator
-from aiida_common_workflows.protocol import ProtocolRegistry
 
 __all__ = ('CommonRelaxInputGenerator',)
 
 
-class CommonRelaxInputGenerator(InputGenerator, ProtocolRegistry, metaclass=abc.ABCMeta):
+class CommonRelaxInputGenerator(InputGenerator, metaclass=abc.ABCMeta):
     """Input generator for the common relax workflow.
 
     This class should be subclassed by implementations for specific quantum engines. After calling the super, they can
@@ -32,6 +31,7 @@ def define(cls, spec):
         )
         spec.input(
             'protocol',
+            valid_type=ChoiceType(('fast', 'moderate', 'precise')),
             default='moderate',
             help='The protocol to use for the automated input generation. This value indicates the level of precision '
             'of the results and computational cost that the input parameters will be selected for.',

From 82e96b5a7b3aac30003040382d9987379820a2ed Mon Sep 17 00:00:00 2001
From: Bonan Zhu <zhubonan@outlook.com>
Date: Fri, 11 Mar 2022 17:27:28 +0000
Subject: [PATCH 11/17] Rename the protocol to verification-PBE-v1

---
 .../workflows/relax/castep/protocol.yml       | 44 +------------------
 1 file changed, 2 insertions(+), 42 deletions(-)

diff --git a/aiida_common_workflows/workflows/relax/castep/protocol.yml b/aiida_common_workflows/workflows/relax/castep/protocol.yml
index eebf3fc1..fa537ee2 100644
--- a/aiida_common_workflows/workflows/relax/castep/protocol.yml
+++ b/aiida_common_workflows/workflows/relax/castep/protocol.yml
@@ -85,7 +85,7 @@ fast:
                     geom_stress_tol: 0.1
 
 
-oxides_validation:
+verification-PBE-v1:
     name: 'oxides-validation'
     description: 'Protocol for the oxides validation study.'
     relax:
@@ -105,47 +105,7 @@ oxides_validation:
                     symmetry_generate: true
                     snap_to_symmetry: true
                     calculate_stress: true
-                    basis_precision: precise
-                    write_otfg: false
-                    opt_strategy: speed
-                    write_bib: false
-                    write_checkpoint: minimal
-                    finite_basis_corr: none   # No finite basis corr as we are NOT moving any atoms....
-                    max_scf_cycles: 100
-                    elec_energy_tol: 1e-8
-                    geom_force_tol: 0.03
-                    geom_energy_tol: 1.0e-5
-                    geom_stress_tol: 0.05
-                    grid_scale: 2
-                    fine_grid_scale : 3
-                    # Revised smearing scheme for the oxide validation project
-                    smearing_width: 0.06122561905370023   # Equivalent to 0.0045 Ry
-                    smearing_scheme: FERMIDIRAC
-                    perc_extra_bands: 80
-                settings:
-                    ADDITIONAL_RETRIEVE_TEMPORARY_LIST: ["aiida.castep_bin"]
-
-oxides_validation_k_015:
-    name: 'oxides-validation-kspacing-0.15'
-    description: 'Protocol for the oxides validation study.'
-    relax:
-        relax_options:
-            max_meta_iterations: 5
-
-        base:
-            pseudos_family: 'C19'
-            max_iterations: 5
-            #kpoints_spacing: 0.04    # Equivalent to `kpoints_mp_spacing : 0.00636` - very fine...
-            kpoints_spacing: 0.15     # Increased kspacing for checks
-            ensure_gamma_centering: True   # Ensure that the kpoint grid is Gamma-centered
-            calc:
-                parameters:
-                    task: geometryoptimisation
-                    xc_functional: pbe
-                    symmetry_generate: true
-                    snap_to_symmetry: true
-                    calculate_stress: true
-                    basis_precision: precise
+                    cut_off_energy: 800              # Fixed cut off energy for handling both unaries and oxides
                     write_otfg: false
                     opt_strategy: speed
                     write_bib: false

From f27903150967f64f693761dac603cf1be0d28af6 Mon Sep 17 00:00:00 2001
From: Bonan Zhu <zhubonan@outlook.com>
Date: Fri, 11 Mar 2022 17:31:08 +0000
Subject: [PATCH 12/17] Update the protocol

---
 aiida_common_workflows/workflows/relax/castep/protocol.yml | 5 ++---
 1 file changed, 2 insertions(+), 3 deletions(-)

diff --git a/aiida_common_workflows/workflows/relax/castep/protocol.yml b/aiida_common_workflows/workflows/relax/castep/protocol.yml
index fa537ee2..ff8b8e28 100644
--- a/aiida_common_workflows/workflows/relax/castep/protocol.yml
+++ b/aiida_common_workflows/workflows/relax/castep/protocol.yml
@@ -86,7 +86,7 @@ fast:
 
 
 verification-PBE-v1:
-    name: 'oxides-validation'
+    name: 'verification-PBE-v1'
     description: 'Protocol for the oxides validation study.'
     relax:
         relax_options:
@@ -95,8 +95,7 @@ verification-PBE-v1:
         base:
             pseudos_family: 'C19'
             max_iterations: 5
-            #kpoints_spacing: 0.04    # Equivalent to `kpoints_mp_spacing : 0.00636` - very fine...
-            kpoints_spacing: 0.10    # Equivalent to `kpoints_mp_spacing : 0.00636` - very fine...
+            kpoints_spacing: 0.06    # K point spacing in A^-1, not the A^-1 2Pi that CASTEP defaults to
             ensure_gamma_centering: True   # Ensure that the kpoint grid is Gamma-centered
             calc:
                 parameters:

From ecc443244449a49953f29442f12c9111b51e36e0 Mon Sep 17 00:00:00 2001
From: Bonan Zhu <zhubonan@outlook.com>
Date: Sat, 12 Mar 2022 22:31:39 +0000
Subject: [PATCH 13/17] Fix the handling of soft elements

Only apply a minimum cut off if cut off energy is not explicitly
set already.
---
 .../workflows/relax/castep/generator.py          | 16 +++++++++-------
 1 file changed, 9 insertions(+), 7 deletions(-)

diff --git a/aiida_common_workflows/workflows/relax/castep/generator.py b/aiida_common_workflows/workflows/relax/castep/generator.py
index 3c80fb09..9e6f3621 100644
--- a/aiida_common_workflows/workflows/relax/castep/generator.py
+++ b/aiida_common_workflows/workflows/relax/castep/generator.py
@@ -48,7 +48,7 @@ def define(cls, spec):
         super().define(spec)
         spec.input(
             'protocol',
-            valid_type=ChoiceType(('fast', 'moderate', 'precise', 'oxide_validation')),
+            valid_type=ChoiceType(('fast', 'moderate', 'precise', 'verification-PBE-v1')),
             default='moderate',
             help='The protocol to use for the automated input generation. This value indicates the level of precision '
             'of the results and computational cost that the input parameters will be selected for.',
@@ -80,7 +80,7 @@ def _construct_builder(self, **kwargs) -> engine.ProcessBuilder:
 
         # Because the subsequent generators may modify this dictionary and convert things
         # to AiiDA types, here we make a full copy of the original protocol
-        protocol = copy.deepcopy(self.get_protocol(protocol))
+        protocol = copy.deepcopy(self._protocols[protocol])
         code = engines['relax']['code']
 
         override = {'base': {'calc': {'metadata': {'options': engines['relax']['options']}}}}
@@ -168,11 +168,13 @@ def _construct_builder(self, **kwargs) -> engine.ProcessBuilder:
         # Raise the cut off energy for very soft pseudopotentials
         # this is because the small basis set will give rise to errors in EOS / variable volume
         # relaxation even with the "fine" option
-        with open(str(pathlib.Path(__file__).parent / 'soft_elements.yml')) as fhandle:
-            soft_elements = yaml.safe_load(fhandle)
-        symbols = [kind.symbol for kind in structure.kinds]
-        if all(sym in soft_elements for sym in symbols):
-            param['cut_off_energy'] = 326  # eV, approximately 12 Ha
+        if 'cut_off_energy' not in param:
+            with open(str(pathlib.Path(__file__).parent / 'soft_elements.yml')) as fhandle:
+                soft_elements = yaml.safe_load(fhandle)
+            symbols = [kind.symbol for kind in structure.kinds]
+            if all(sym in soft_elements for sym in symbols):
+                param['cut_off_energy'] = 326  # eV, approximately 12 Ha
+                param.pop('basis_precision', None)
 
         # Apply the overrides
         if param:

From d48a79b2762244d957e3852732b5a239a3c6ed6d Mon Sep 17 00:00:00 2001
From: Bonan Zhu <zhubonan@outlook.com>
Date: Sat, 12 Mar 2022 22:49:58 +0000
Subject: [PATCH 14/17] Fix the handling

---
 aiida_common_workflows/workflows/relax/castep/generator.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/aiida_common_workflows/workflows/relax/castep/generator.py b/aiida_common_workflows/workflows/relax/castep/generator.py
index 9e6f3621..6dbb4224 100644
--- a/aiida_common_workflows/workflows/relax/castep/generator.py
+++ b/aiida_common_workflows/workflows/relax/castep/generator.py
@@ -168,7 +168,7 @@ def _construct_builder(self, **kwargs) -> engine.ProcessBuilder:
         # Raise the cut off energy for very soft pseudopotentials
         # this is because the small basis set will give rise to errors in EOS / variable volume
         # relaxation even with the "fine" option
-        if 'cut_off_energy' not in param:
+        if 'cut_off_energy' not in protocol['relax']['base']['calc']['parameters']:
             with open(str(pathlib.Path(__file__).parent / 'soft_elements.yml')) as fhandle:
                 soft_elements = yaml.safe_load(fhandle)
             symbols = [kind.symbol for kind in structure.kinds]

From a581750c21be07a9e6ffd0268c3692287082aec8 Mon Sep 17 00:00:00 2001
From: Bonan Zhu <zhubonan@outlook.com>
Date: Sun, 13 Mar 2022 10:09:48 +0000
Subject: [PATCH 15/17] Fix the soft_elements.yml

The Y and No elements expanded into Y and No....
---
 .../workflows/relax/castep/soft_elements.yml                  | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/aiida_common_workflows/workflows/relax/castep/soft_elements.yml b/aiida_common_workflows/workflows/relax/castep/soft_elements.yml
index 3fcd2c1b..a97da9b5 100644
--- a/aiida_common_workflows/workflows/relax/castep/soft_elements.yml
+++ b/aiida_common_workflows/workflows/relax/castep/soft_elements.yml
@@ -16,7 +16,7 @@
 - Kr
 - Rb
 - Sr
-- Y
+- 'Y'
 - Zr
 - In
 - Sn
@@ -49,7 +49,7 @@
 - Ac
 - Th
 - Pa
-- No
+- 'No'
 - Lr
 - Rf
 - Db

From e7c2dba4c2c31d7bf6da4606cc45517c378bd898 Mon Sep 17 00:00:00 2001
From: Bonan Zhu <zhubonan@outlook.com>
Date: Tue, 12 Apr 2022 15:53:24 +0100
Subject: [PATCH 16/17] Updated CASTEP protcol

Added modified pseudopotentials for lanthides and actinides.
---
 .../relax/castep/additional_otfg_families.yml | 32 +++++++++++++++++
 .../workflows/relax/castep/generator.py       | 35 ++++++++++++++++---
 .../workflows/relax/castep/protocol.yml       |  2 +-
 tests/workflows/relax/test_castep.py          | 25 +++++++++++++
 4 files changed, 88 insertions(+), 6 deletions(-)
 create mode 100644 aiida_common_workflows/workflows/relax/castep/additional_otfg_families.yml

diff --git a/aiida_common_workflows/workflows/relax/castep/additional_otfg_families.yml b/aiida_common_workflows/workflows/relax/castep/additional_otfg_families.yml
new file mode 100644
index 00000000..d7326774
--- /dev/null
+++ b/aiida_common_workflows/workflows/relax/castep/additional_otfg_families.yml
@@ -0,0 +1,32 @@
+# Family based on C19 with updated potentials for lanthanide and actinides
+C19V2:
+  - "C19"
+  - "La 2|2.3|5|6|7|50U:60:51:52:43{4f0.1}(qc=4.5)"
+  - "Ce 2|2.2|8|9|10|50U:60:51:52:43{5d0.1}(qc=4.5)"
+  - "Pr 2|2.1|10|12|13|50U:60:51:52:43{5d0.1}(qc=5)"
+  - "Nd 2|2.1|10|12|13|50U:60:51:52:43{5d0.1}(qc=5)"
+  - "Pm 2|2.1|8|9|11|50U:60:51:52:43{5d0.1,4f4}(qc=5.5)"
+  - "Sm 2|2.1|9|10|12|50U:60:51:52:43{5d0.1,4f5}(qc=5.5)"
+  - "Eu 2|2.1|9|10|12|50U:60:51:52:43{5d0.1,4f6}(qc=5.5)"
+  - "Gd 3|2.1|9|10|12|50U:60:51:52:43(qc=5.5)"
+  - "Tb 2|2.2|12|13|15|50U:60:51:52:43{5d0.1}(qc=5)"
+  - "Dy 2|2.0|12|13|15|50U:60:51:52:43{5d0.1}(qc=6.5)"
+  - "Ho 2|2.0|12|13|15|50U:60:51:52:43{5d0.1}(qc=6.5)"
+  - "Er 2|2.1|10|12|13|50U:60:51:52:43{6s0.1,5d0.1}(qc=6)"
+  - "Tm 2|2.1|10|12|13|50U:60:51:52:43{5d0.1,4f12}(qc=6)"
+  - "Yb 2|2.1|10|12|13|50U:60:51:52:43{5d0.1,4f13}(qc=6)"
+  - "Ac 2|2.4|7|7|9|60U:70U2U2:61:62:53{6d0.1,5f0.1}(qc=5)"
+  - "Th 2|2.2|7|7|9|60U:70U2U2:61:62:53{5f0.1}(qc=5)"
+  - "Pa 2|2.2|8|9|10|60U:70U2U2:61:62:53(qc=5)"
+  - "U  2|2.2|8|9|10|60U:70U2U2:61:62:53(qc=5)"
+  - "Np 2|2.2|9|10|12|60U:70U2U2:61:62:53(qc=5)"
+  - "Pu 2|2.2|9|10|12|60U:70U2U2:61:62:53{6d0.1}(qc=5.5)"
+  - "Am 2|2.2|9|10|12|60U:70U2U2:61:62:53{6d0.1}(qc=5.5)"
+  - "Cm 2|2.2|9|10|12|60U:70U2U2:61:62:53(qc=5.5)"
+  # Elements below in this family are not tested again all-electron codes - use with CAUTION
+  - "Bk 2|2.2|9|10|12|60U:70U2U2:61:62:53{6d0.1}(qc=5.5)"
+  - "Cf 2|2.2|9|10|12|60U:70U2U2:61:62:53{6d0.1}(qc=5.5)"
+  - "Es 2|2.1|10|12|13|60U:70U2U2:61:62:53{6d0.1}(qc=6)"
+  - "Fm 2|2.1|10|12|13|60U:70U2U2:61:62:53{6d0.1}(qc=6)"
+  - "Md 2|2.0|10|12|13|60U:70U2U2:61:62:53{6d0.1,5f12}(qc=6)"
+  - "No 2|2.0|10|12|13|60U:70U2U2:61:62:53{6d0.1,5f13}(qc=6)"
diff --git a/aiida_common_workflows/workflows/relax/castep/generator.py b/aiida_common_workflows/workflows/relax/castep/generator.py
index 6dbb4224..b7949cb4 100644
--- a/aiida_common_workflows/workflows/relax/castep/generator.py
+++ b/aiida_common_workflows/workflows/relax/castep/generator.py
@@ -18,6 +18,7 @@
 from ..generator import CommonRelaxInputGenerator
 
 # pylint: disable=import-outside-toplevel, too-many-branches, too-many-statements
+KNOWN_BUILTIN_FAMILIES = ('C19', 'NCP19', 'QC5', 'C17', 'C9')
 
 __all__ = ('CastepCommonRelaxInputGenerator',)
 
@@ -411,8 +412,12 @@ def generate_inputs_calculation(
     return dictionary
 
 
-def ensure_otfg_family(family_name):
-    """Add common OTFG families if they do not exist"""
+def ensure_otfg_family(family_name, force_update=False):
+    """
+    Add common OTFG families if they do not exist
+    NOTE: CASTEP also supports UPF families, but it is not enabled here, since no UPS based protocol
+    has been implemented.
+    """
 
     from aiida.common import NotExistent
     from aiida_castep.data.otfg import upload_otfg_family
@@ -420,9 +425,29 @@ def ensure_otfg_family(family_name):
     # Ensure family name is a str
     if isinstance(family_name, orm.Str):
         family_name = family_name.value
-
     try:
         OTFGGroup.objects.get(label=family_name)
     except NotExistent:
-        description = f"CASTEP built-in on-the-fly generated pseudos libraray '{family_name}'"
-        upload_otfg_family([family_name], family_name, description, stop_if_existing=True)
+        has_family = False
+    else:
+        has_family = True
+
+    # Check if it is builtin family
+    if family_name in KNOWN_BUILTIN_FAMILIES:
+        if not has_family:
+            description = f"CASTEP built-in on-the-fly generated pseudos libraray '{family_name}'"
+            upload_otfg_family([family_name], family_name, description, stop_if_existing=True)
+        return
+
+    # Not an known family - check if it in the additional settings list
+    # Load configuration from the settings
+    with open(str(pathlib.Path(__file__).parent / 'additional_otfg_families.yml')) as handle:
+        additional = yaml.safe_load(handle)
+
+    if family_name in additional:
+        if not has_family or force_update:
+            description = f"Modified CASTEP built-in on-the-fly generated pseudos libraray '{family_name}'"
+            upload_otfg_family(additional[family_name], family_name, description, stop_if_existing=False)
+    elif not has_family:
+        # No family found - and it is not recognized
+        raise RuntimeError(f"Family name '{family_name}' is not recognized!")
diff --git a/aiida_common_workflows/workflows/relax/castep/protocol.yml b/aiida_common_workflows/workflows/relax/castep/protocol.yml
index ff8b8e28..8a70749e 100644
--- a/aiida_common_workflows/workflows/relax/castep/protocol.yml
+++ b/aiida_common_workflows/workflows/relax/castep/protocol.yml
@@ -93,7 +93,7 @@ verification-PBE-v1:
             max_meta_iterations: 5
 
         base:
-            pseudos_family: 'C19'
+            pseudos_family: 'C19V2'
             max_iterations: 5
             kpoints_spacing: 0.06    # K point spacing in A^-1, not the A^-1 2Pi that CASTEP defaults to
             ensure_gamma_centering: True   # Ensure that the kpoint grid is Gamma-centered
diff --git a/tests/workflows/relax/test_castep.py b/tests/workflows/relax/test_castep.py
index e27d6a1f..f3035de3 100644
--- a/tests/workflows/relax/test_castep.py
+++ b/tests/workflows/relax/test_castep.py
@@ -240,3 +240,28 @@ def test_input_generator(castep_code, nacl, si):  # pylint: disable=invalid-name
     )
     assert builder.calc.settings is None
     assert builder.base.kpoints_spacing == pytest.approx(0.023873, abs=1e-6)
+
+
+def test_otfg_upload(with_otfg):
+    """
+    Test uploading customized OTFG family
+    """
+
+    # Initial upload
+    ensure_otfg_family('C19V2')
+    assert OTFGGroup.objects.get(label='C19V2')
+
+    # Second call should not error
+    ensure_otfg_family('C19V2')
+    assert OTFGGroup.objects.get(label='C19V2')
+
+    # Second call with forced update
+    ensure_otfg_family('C19V2', force_update=True)
+
+    group = OTFGGroup.objects.get(label='C19V2')
+    found = False
+    for node in group.nodes:
+        if node.element == 'La':
+            assert node.entry == 'La 2|2.3|5|6|7|50U:60:51:52:43{4f0.1}(qc=4.5)'
+            found = True
+    assert found

From 82bf2f524f6fa5c4e755d3969402b873206487e5 Mon Sep 17 00:00:00 2001
From: Bonan Zhu <zhubonan@outlook.com>
Date: Wed, 27 Apr 2022 09:50:01 +0100
Subject: [PATCH 17/17] Added extractor of TS term for CASTEP

---
 .../workflows/relax/castep/extractors.py      | 37 +++++++++++++++++++
 1 file changed, 37 insertions(+)
 create mode 100644 aiida_common_workflows/workflows/relax/castep/extractors.py

diff --git a/aiida_common_workflows/workflows/relax/castep/extractors.py b/aiida_common_workflows/workflows/relax/castep/extractors.py
new file mode 100644
index 00000000..211b1f05
--- /dev/null
+++ b/aiida_common_workflows/workflows/relax/castep/extractors.py
@@ -0,0 +1,37 @@
+# -*- coding: utf-8 -*-
+"""
+Collects some functions to postprocess a `CastepCommonRelaxWorkChain`.
+"""
+from aiida.common import LinkType
+from aiida.orm import WorkChainNode
+from aiida.plugins import WorkflowFactory
+
+CastepCommonRelaxWorkChain = WorkflowFactory('common_workflows.relax.castep')
+
+
+def get_ts_energy(common_relax_workchain):
+    """
+    Return the TS value of a concluded CastepCommonRelaxWorkChain.
+
+    CASTEP reports three quantities related to the energy:
+
+      - "free energy": ``Final free energy`` -  the total energy minus the TS term.
+        This is the energy that gets minimised and is consistent with the forces calculated.
+      - "total energy": ``Final energy`` - the total Khon-Sham energy.
+      - "extrapolated 0K energy": ``NB est. 0K energy`` - the result of E-0.5TS to give better convergence.
+      - "enthalpy": Is the free energy minus to PV term under finite temperature (for geometry optimisation).
+
+    The TS term can extrapolated by subtracting the free energy from the total energy.
+    """
+    if not isinstance(common_relax_workchain, WorkChainNode):
+        return ValueError('The input is not a workchain (instance of `WorkChainNode`)')
+    if common_relax_workchain.process_class != CastepCommonRelaxWorkChain:
+        return ValueError('The input workchain is not a `CastepCommonRelaxWorkChain`')
+
+    castep_base_wc = common_relax_workchain.get_outgoing(link_type=LinkType.CALL_WORK).one().node
+    e_ks = castep_base_wc.outputs.output_parameters['total energy']
+    free_e = castep_base_wc.outputs.output_parameters['free energy']
+
+    ts = e_ks - free_e  #pylint: disable=invalid-name
+
+    return ts