From 7b226091dbdec839d37983eca2df9cce5d116a25 Mon Sep 17 00:00:00 2001
From: Nicola Colonna <30554261+nscolonna@users.noreply.github.com>
Date: Thu, 13 Jun 2024 09:55:21 +0200
Subject: [PATCH] Bug fix in setting the number of electrons in kcp in
 spin-polarized calculations (#223)

Moved the evaluation of keywords not assigned to a specific calculator earlier, so that this information can be used for the autogeneration of variables such as `nelup` and `neldw`.

The old code resulted in a bug for `kcp.x` calculations where these keywords were incorrectly assigned if `tot_magnetization` was provided outside of the `pw` and `kcp` blocks.
---
 src/koopmans/workflows/_workflow.py | 26 +++++++++++++-------------
 1 file changed, 13 insertions(+), 13 deletions(-)

diff --git a/src/koopmans/workflows/_workflow.py b/src/koopmans/workflows/_workflow.py
index 8f27635d0..259a457e9 100644
--- a/src/koopmans/workflows/_workflow.py
+++ b/src/koopmans/workflows/_workflow.py
@@ -227,6 +227,19 @@ def __init__(self, atoms: Atoms,
 
             self.parameters.pseudo_directory = pseudo_dir.resolve()
 
+        # For any kwargs...
+        for key, value in kwargs.items():
+            match = False
+            # if they correspond to any valid calculator parameter, set it
+            for calc_params in calculator_parameters.values():
+                if calc_params.is_valid(key):
+                    calc_params[key] = value
+                    match = True
+            # if not a calculator, workflow, or plotting keyword, raise an error
+            if not match and not self.parameters.is_valid(key) and not self.plotting.is_valid(key) \
+                    and not self.ml.is_valid(key):
+                raise ValueError(f'{key} is not a valid setting')
+
         # Before saving the calculator_parameters, automatically generate some keywords and perform some sanity checks
         if self.parameters.task != 'ui' and autogenerate_settings:
             # Automatically calculate nelec/nelup/neldw/etc using information contained in the pseudopotential files
@@ -301,19 +314,6 @@ def __init__(self, atoms: Atoms,
         # Initialize self.parent
         self.parent: Optional[Workflow] = None
 
-        # For any kwargs...
-        for key, value in kwargs.items():
-            match = False
-            # if they correspond to any valid calculator parameter, set it
-            for calc_params in self.calculator_parameters.values():
-                if calc_params.is_valid(key):
-                    calc_params[key] = value
-                    match = True
-            # if not a calculator, workflow, or plotting keyword, raise an error
-            if not match and not self.parameters.is_valid(key) and not self.plotting.is_valid(key) \
-                    and not self.ml.is_valid(key):
-                raise ValueError(f'{key} is not a valid setting')
-
         # Adding excluded_bands info to self.projections
         if self.projections:
             for spin in ['up', 'down', None]: