fix pyiron_atomistics version

.github/workflows/pyiron_atomistics_tests.yml

@@ -1,4 +1,4 @@
-name: Tests for pyiron_atomistics
+name: Tests for pyiron_atomistics 0.6.13
 
 on:
   push:
@@ -19,7 +19,7 @@ jobs:
         python-version: "3.12"
         miniforge-version: latest
         condarc-file: .condarc
-        environment-file: .ci_support/environment-atomistics.yml
+        environment-file: .ci_support/environment-pyiron-atomistics-0-6-13.yml
     - name: Test
       shell: bash -l {0}
       timeout-minutes: 5

tests/convert.py

@@ -73,14 +73,14 @@ def convert_sphinx_job_dict(job_dict: dict) -> SphinxJob:
     )
     return SphinxJob(
         executable=Executable(
-            version=job_dict["executable"]["executable"]["version"],
-            name=job_dict["executable"]["executable"]["name"],
-            operation_system_nt=job_dict["executable"]["executable"][
+            version=job_dict["executable"]["version"],
+            name=job_dict["executable"]["name"],
+            operation_system_nt=job_dict["executable"][
                 "operation_system_nt"
             ],
-            executable=job_dict["executable"]["executable"]["executable"],
-            mpi=job_dict["executable"]["executable"]["mpi"],
-            accepted_return_codes=job_dict["executable"]["executable"][
+            executable=job_dict["executable"]["executable"],
+            mpi=job_dict["executable"]["mpi"],
+            accepted_return_codes=job_dict["executable"][
                 "accepted_return_codes"
             ],
         ),
@@ -92,7 +92,7 @@ def convert_sphinx_job_dict(job_dict: dict) -> SphinxJob:
             qid=job_dict["server"]["qid"],
             cores=job_dict["server"]["cores"],
             threads=job_dict["server"]["threads"],
-            new_hdf=job_dict["server"]["new_h5"],
+            new_hdf=job_dict["server"]["new_hdf"],
             run_time=job_dict["server"]["run_time"],
             memory_limit=job_dict["server"]["memory_limit"],
             accept_crash=job_dict["server"]["accept_crash"],
@@ -954,7 +954,7 @@ def recursive_sort(input_value: dict) -> dict:
             else:
                 ind_dict[int(ind)] = key
                 content_dict[key] = recursive_sort(input_value=v)
-        else:
+        elif k != "DICT_VERSION":
             content_dict[k] = recursive_sort(input_value=v)
     if content_lst_flag:
         return [ind_dict[ind] for ind in sorted(list(ind_dict.keys()))]
@@ -966,7 +966,7 @@ def recursive_sort(input_value: dict) -> dict:
     elif len(ind_dict) == 0:
         return content_dict
     else:
-        raise KeyError()
+        raise KeyError(ind_dict, content_dict)
 
 
 def convert_datacontainer_to_dictionary(data_container_dict: dict) -> dict:

tests/test_pyiron_atomistics_static.py

@@ -16,7 +16,7 @@ class TestPyironAtomisticsStatic(TestCase):
     def test_sphinx(self):
         ureg = UnitRegistry()
         job_dict = read_dict_from_hdf(
-            file_name=os.path.join(os.path.dirname(__file__), "static", "sx.h5"),
+            file_name=os.path.join(os.path.dirname(__file__), "pyiron_atomistics_0_6_13", "sx.h5"),
             h5_path="/sx",
             recursive=True,
             slash='ignore',
@@ -27,7 +27,7 @@ def test_sphinx(self):
     def test_lammps(self):
         ureg = UnitRegistry()
         job_dict = read_dict_from_hdf(
-            file_name=os.path.join(os.path.dirname(__file__), "static", "lmp.h5"),
+            file_name=os.path.join(os.path.dirname(__file__), "pyiron_atomistics_0_6_13", "lmp.h5"),
             h5_path="/lmp",
             recursive=True,
             slash='ignore',
@@ -38,7 +38,7 @@ def test_lammps(self):
     def test_vasp(self):
         ureg = UnitRegistry()
         job_dict = read_dict_from_hdf(
-            file_name=os.path.join(os.path.dirname(__file__), "static", "vasp.h5"),
+            file_name=os.path.join(os.path.dirname(__file__), "pyiron_atomistics_0_6_13", "vasp.h5"),
             h5_path="/vasp",
             recursive=True,
             slash='ignore',
@@ -48,7 +48,7 @@ def test_vasp(self):
 
     def test_all(self):
         ureg = UnitRegistry()
-        static_folder = os.path.join(os.path.dirname(__file__), "static")
+        static_folder = os.path.join(os.path.dirname(__file__), "pyiron_atomistics_0_6_13")
         energy_dict = {
             "sx.h5": -228.7831594379917 * ureg.eV,
             "lmp.h5": -9428.45286561574 * ureg.eV,