Refactor.

the input namespace for EpwCalculation is fully exposed in EpwBaseWorkChain. Related code and protocols are adapted for this change.
EpwWorkChan is renamed as EpwPrepWorkChain.
validations are stashed for next PR. A small validation of parameters are moved into EpwCalculation.
comments are deleted.
function `check_kpoints_compatibility` is moved into tools/kpoints.py

Author: ymzhang0

src/aiida_epw/calculations/epw.py

@@ -207,6 +207,21 @@ def test_offset(offset):
                 remote_list.append(
                     (parent_folder_epw.computer.uuid, Path(epw_path, filename).as_posix(), Path(filename).as_posix())
                 )
+        # check if wannierize is True and if parent_folder_epw or parent_folder_chk is provided
+        wannierize = parameters['INPUTEPW'].get('wannierize', False)
+
+        if wannierize and any(
+            _ in self.inputs
+            for _ in ["parent_folder_epw", "parent_folder_chk"]
+        ):
+            self.report("Should not have a parent folder of epw or chk if wannierize is True")
+            return self.exit_codes.ERROR_PARAMETERS_NOT_VALID
+            
+        # check if nstemp is too large
+        nstemp = parameters['INPUTEPW'].get('nstemp', None)
+        if nstemp and nstemp > self._MAX_NSTEMP:
+            self.report(f'nstemp too large, reset it to maximum allowed: {self._MAX_NSTEMP}')
+            parameters['INPUTEPW']['nstemp'] = self._MAX_NSTEMP
 
         parameters['INPUTEPW']['outdir'] = self._OUTPUT_SUBFOLDER
         parameters['INPUTEPW']['dvscf_dir'] = self._FOLDER_SAVE

src/aiida_epw/parsers/__init__.py

@@ -27,3 +27,7 @@ def calculate_lambda_omega(frequency: ArrayLike, spectrum: ArrayLike) -> tuple:
     omega_log = omega_log * meV_to_Kelvin
 
     return lambda_, omega_log
+
+# This function is taken from https://www.sciencedirect.com/science/article/pii/S0010465516302260 eq.81
+def bcs_gap_function(T, Tc, p, Delta_0):
+    return Delta_0 * numpy.sqrt(1 - (T/Tc)**p)

src/aiida_epw/tools/calculators.py

@@ -0,0 +1,23 @@
+def check_kpoints_qpoints_compatibility(
+    kpoints,
+    qpoints,
+    ) -> tuple[bool, str ]:
+    """Check if the kpoints and qpoints are compatible."""
+    
+    kpoints_mesh, kpoints_shift = kpoints.get_kpoints_mesh()
+    qpoints_mesh, qpoints_shift = qpoints.get_kpoints_mesh()
+    
+    multiplicities = []
+    remainder = []
+    
+    for k, q in zip(kpoints_mesh, qpoints_mesh):
+        multiplicities.append(k // q)
+        remainder.append(k % q)
+
+    if kpoints_shift != [0.0, 0.0, 0.0] or qpoints_shift != [0.0, 0.0, 0.0]:
+        return (False, "Shift grid is not supported.")
+    else:
+        if remainder == [0, 0, 0]:
+            return (True, f"The kpoints and qpoints are compatible with multiplicities {multiplicities}.")
+        else:
+            return (False, "The kpoints and qpoints are not compatible.")

src/aiida_epw/tools/kpoints.py

@@ -0,0 +1,10 @@
+"""Workflows for the EPW code."""
+from .base import EpwBaseWorkChain
+from .prep import EpwPrepWorkChain
+from .supercon import SuperConWorkChain
+
+__all__ = [
+    'EpwBaseWorkChain',
+    'EpwPrepWorkChain',
+    'SuperConWorkChain',
+]