update kkrimp workflow tests

tests/workflows/test_kkrimp_dos_wc.py

@@ -3,26 +3,25 @@
 import pytest
 from ..dbsetup import *
 from ..conftest import voronoi_local_code, kkrhost_local_code, data_dir, import_with_migration
-from aiida.manage.tests.pytest_fixtures import aiida_local_code_factory, aiida_localhost, temp_dir, aiida_profile
-from aiida.manage.tests.pytest_fixtures import clear_database, clear_database_after_test, clear_database_before_test
+from aiida.engine import run_get_node
 
 
 @pytest.mark.timeout(300, method='thread')
-def test_dos_startpot_wc(clear_database_before_test, kkrimp_local_code, kkrhost_local_code, run_with_cache):
+def test_dos_startpot_wc(clear_database_before_test, kkrimp_local_code, kkrhost_local_code, enable_archive_cache):
     """
     simple Cu noSOC, FP, lmax2 full example using scf workflow for impurity host-in-host
     """
     from numpy import array, loadtxt
     from masci_tools.io.kkr_params import kkrparams
-    from aiida.orm import Code, load_node, Dict, StructureData, load_group
+    from aiida.orm import Code, load_node, Dict, StructureData, load_group, WorkChainNode
     from aiida.orm.querybuilder import QueryBuilder
     from aiida.manage.caching import enable_caching
     from aiida_kkr.tools import neworder_potential_wf
     from aiida_kkr.workflows.kkr_imp_dos import kkr_imp_dos_wc
     from aiida_kkr.calculations import KkrCalculation
 
     # import precomputed GF host writeout
-    o = import_with_migration('data_dir/kkr_flex_wc-nodes-94b44d25a7af0e584343419207f3a7e1.tar.gz')
+    o = import_with_migration('data_dir/kkrflex_writeout_wc.aiida')
     print('import', o)
     # gf_workflow = load_node('0adfe62d-05aa-4c79-90ca-86b1753612a2')
     gf_workflow = [i for i in load_group(o).nodes if i.label == 'GF_writeout Cu bulk'][0]
@@ -78,10 +77,10 @@ def test_dos_startpot_wc(clear_database_before_test, kkrimp_local_code, kkrhost_
     builder.host_remote = GF_host_calc.outputs.remote_folder
 
     # now run calculation
-    out, node = run_with_cache(builder, data_dir=data_dir)
+    with enable_archive_cache(data_dir / 'kkrimp_dos.aiida'):
+        out, node = run_get_node(builder)
     print(node)
     print(out)
-    from aiida.orm import WorkChainNode
     for i in node.get_outgoing(node_class=WorkChainNode).all():
         print(i.node, list(i.node.outputs))
 
@@ -95,27 +94,8 @@ def test_dos_startpot_wc(clear_database_before_test, kkrimp_local_code, kkrhost_
     assert len(out['dos_data_interpol'].get_y()[0][0]) == 20
 
 
-"""
-@pytest.mark.timeout(300, method='thread')
-def test_dos_reuse_gf_writeout(self):
-    pass
-
-
-@pytest.mark.timeout(300, method='thread')
-def test_dos_from_kkrimp_sub(self):
-    pass
-
-
-@pytest.mark.timeout(300, method='thread')
-def test_dos_from_kkrimp_full(self):
-    pass
-"""
-
 #run test manually
 if __name__ == '__main__':
     from aiida import load_profile
     load_profile()
     test_dos_startpot_wc()
-    #test_dos_reuse_gf_writeout()
-    #test_dos_from_kkrimp_sub()
-    #test_dos_from_kkrimp_full()

tests/workflows/test_kkrimp_full_wc.py

@@ -3,15 +3,13 @@
 import pytest
 from ..dbsetup import *
 if __name__ != '__main__':
-    from aiida_testing.export_cache._fixtures import run_with_cache, export_cache, load_cache, hash_code_by_entrypoint
+    from aiida.engine import run_get_node
     from ..conftest import voronoi_local_code, kkrhost_local_code, test_dir, data_dir, import_with_migration
-    from aiida.manage.tests.pytest_fixtures import aiida_local_code_factory, aiida_localhost, temp_dir, aiida_profile
-    from aiida.manage.tests.pytest_fixtures import clear_database, clear_database_after_test, clear_database_before_test
 
 
 @pytest.mark.timeout(900, method='thread')
 def test_kkrimp_full_wc(
-    clear_database_before_test, voronoi_local_code, kkrhost_local_code, kkrimp_local_code, run_with_cache
+    clear_database_before_test, voronoi_local_code, kkrhost_local_code, kkrimp_local_code, enable_archive_cache
 ):
     """
     simple Cu noSOC, FP, lmax2 full example using scf workflow for impurity host-in-host
@@ -71,16 +69,10 @@ def test_kkrimp_full_wc(
     builder.scf.params_overwrite = Dict({'TOL_ALAT_CHECK': 1e-8})
 
     # now run calculation
-    out, node = run_with_cache(builder, data_dir=data_dir)
+    with enable_archive_cache(data_dir / 'kkrimp_full_wc.aiida'):
+        out, node = run_get_node(builder)
     print(out)
     print(list(node.called))
-    # c = node.called[-1].called[-1]
-    # print(c, c.exit_status, c.exit_message)
-    # print(c.outputs.retrieved.list_object_names())
-    # for fname in ['out_kkrimp', 'config.cfg']:
-    #     with c.outputs.retrieved.open(fname) as _f:
-    #         txt = _f.readlines()
-    #         print(fname, txt)
 
     # check outcome
     n = out['workflow_info']
@@ -101,7 +93,7 @@ def test_kkrimp_full_wc(
 
 # @pytest.mark.timeout(900, method='thread')
 # def test_kkrimp_full_Ag_Cu_onsite(
-#     clear_database_before_test, voronoi_local_code, kkrhost_local_code, kkrimp_local_code, run_with_cache
+#     clear_database_before_test, voronoi_local_code, kkrhost_local_code, kkrimp_local_code, enable_archive_cache
 # ):
 #     """
 #     Simple Ag_Cu (bulk) noSOC, FP, lmax2 example  where impurity cluster contains only the impurity atom
@@ -166,7 +158,8 @@ def test_kkrimp_full_wc(
 #     builder.scf.params_overwrite = Dict({'TOL_ALAT_CHECK': 1e-8})
 
 #     # now run calculation
-#     out, node = run_with_cache(builder, data_dir=data_dir)
+#     with enable_archive_cache(data_dir / 'kkrimp_full_Ag_Cu_onsite.aiida'):
+#         out, node = run_get_node(builder)
 #     print(out)
 
 #     # check outcome

tests/workflows/test_kkrimp_sub_wc.py

@@ -3,13 +3,11 @@
 import pytest
 from ..dbsetup import *
 from ..conftest import kkrimp_local_code, data_dir, import_with_migration
-from aiida_testing.export_cache._fixtures import run_with_cache, export_cache, load_cache, hash_code_by_entrypoint, with_export_cache
-from aiida.manage.tests.pytest_fixtures import aiida_local_code_factory, aiida_localhost, temp_dir, aiida_profile
-from aiida.manage.tests.pytest_fixtures import clear_database, clear_database_after_test, clear_database_before_test
+from aiida.engine import run_get_node
 
 
 @pytest.mark.timeout(1200, method='thread')
-def test_kkrimp_sub_wc(clear_database_before_test, kkrimp_local_code, run_with_cache):
+def test_kkrimp_sub_wc(clear_database_before_test, kkrimp_local_code, enable_archive_cache):
     """
     simple Cu noSOC, FP, lmax2 full example using scf workflow for impurity host-in-host
     """
@@ -18,6 +16,9 @@ def test_kkrimp_sub_wc(clear_database_before_test, kkrimp_local_code, run_with_c
     from masci_tools.io.kkr_params import kkrparams
     from aiida_kkr.workflows.kkr_imp_sub import kkr_imp_sub_wc
     from numpy import array
+    from aiida_kkr.tools import neworder_potential_wf
+    from numpy import loadtxt
+    from aiida.manage.caching import enable_caching
 
     wfd = kkr_imp_sub_wc.get_wf_defaults()
 
@@ -42,13 +43,10 @@ def test_kkrimp_sub_wc(clear_database_before_test, kkrimp_local_code, run_with_c
     GF_host_calc = load_node('baabef05-f418-4475-bba5-ef0ee3fd5ca6')
 
     # now create a SingleFileData node containing the impurity starting potential
-    from aiida_kkr.tools import neworder_potential_wf
-    from numpy import loadtxt
     with GF_host_calc.outputs.retrieved.open('scoef') as _f:
         neworder_pot1 = [int(i) for i in loadtxt(_f, skiprows=1)[:, 3] - 1]
     settings_dict = {'pot1': 'out_potential', 'out_pot': 'potential_imp', 'neworder': neworder_pot1}
     settings = Dict(settings_dict)
-    from aiida.manage.caching import enable_caching
     with enable_caching():
         startpot_imp_sfd = neworder_potential_wf(
             settings_node=settings, parent_calc_folder=GF_host_calc.outputs.remote_folder
@@ -70,7 +68,8 @@ def test_kkrimp_sub_wc(clear_database_before_test, kkrimp_local_code, run_with_c
     print('builder', builder)
 
     # now run calculation
-    out, node = run_with_cache(builder, data_dir=data_dir)
+    with enable_archive_cache(data_dir / 'kkrimp_sub_wc.aiida'):
+        out, node = run_get_node(builder)
     print('out', out)
     print('node', node)
     print(node.process_status)