Update jij tests + small bugfix

aiida_kkr/calculations/kkr.py

@@ -25,7 +25,7 @@
                  'IAS-1/PGI-1, Germany. All rights reserved.')
 __license__ = 'MIT license, see LICENSE.txt file'
 
-__version__ = '0.13.1'
+__version__ = '0.13.2'
 
 __contributors__ = ('Jens Bröder', 'Philipp Rüßmann')
 
@@ -1063,8 +1063,8 @@ def _use_initial_noco_angles(self, parameters, structure, tempfolder):
                         f'Error: theta value out of range (0..180): iatom={iatom}, theta={theta}'
                     )
                 # convert fix_dir to boolean if given as integer
-                if not isinstance(fix_dir, bool):
-                    fix_dir = (fix_dir == 1)
+                if not isinstance(fix_dir[iatom], bool):
+                    fix_dir[iatom] = (fix_dir[iatom] == 1)
                 # write line
                 noco_angle_file.write(f'   {theta}    {phi}    {fix_dir[iatom]}\n')
 

tests/run_all.sh

@@ -121,6 +121,7 @@ elif [[ ! -z "$GITHUB_SUITE" ]]; then
 	  ./workflows/test_dos_wc.py \
 	  ./workflows/test_bs_wc.py \
 	  ./workflows/test_gf_writeout_wc.py \
+	  ./workflows/test_jij_wc.py \
 	  ./workflows/test_eos.py \
 	  ./workflows/test_decimate.py \
 	  ./workflows/test_kkrimp_dos_wc.py \

tests/workflows/test_jij_wc.py

@@ -5,17 +5,13 @@
 """
 
 import pytest
+from aiida.engine import run_get_node
 from ..dbsetup import *
-from aiida_testing.export_cache._fixtures import run_with_cache, export_cache, load_cache, hash_code_by_entrypoint
-from aiida.manage.tests.pytest_fixtures import (
-    aiida_local_code_factory, aiida_localhost, temp_dir, aiida_profile, clear_database, clear_database_after_test,
-    clear_database_before_test
-)
 from ..conftest import kkrhost_local_code, data_dir, import_with_migration
 
 
 @pytest.mark.timeout(240, method='thread')
-def test_jij(clear_database_before_test, kkrhost_local_code, run_with_cache, ndarrays_regression):
+def test_jij(clear_database_before_test, kkrhost_local_code, enable_archive_cache, ndarrays_regression):
     """
     Jij test with SOC
     """
@@ -57,7 +53,8 @@ def test_jij(clear_database_before_test, kkrhost_local_code, run_with_cache, nda
     })
 
     # run the calculation using cached data is available
-    out, _ = run_with_cache(builder, data_dir=data_dir)
+    with enable_archive_cache(data_dir / 'jij.aiida'):
+        out, node = run_get_node(builder)
 
     # check results
     print('check results', out)
@@ -73,7 +70,7 @@ def test_jij(clear_database_before_test, kkrhost_local_code, run_with_cache, nda
 
 
 @pytest.mark.timeout(240, method='thread')
-def test_jij_soc(clear_database_before_test, kkrhost_local_code, run_with_cache, ndarrays_regression):
+def test_jij_soc(clear_database_before_test, kkrhost_local_code, enable_archive_cache, ndarrays_regression):
     """
     Jij test with SOC
     """
@@ -122,7 +119,8 @@ def test_jij_soc(clear_database_before_test, kkrhost_local_code, run_with_cache,
     })
 
     # run the calculation using cached data is available
-    out, _ = run_with_cache(builder, data_dir=data_dir)
+    with enable_archive_cache(data_dir / 'jij_soc.aiida'):
+        out, node = run_get_node(builder)
 
     # check results
     print('check results', out)