Try fixing pytest to <8.2 (odd failure in one GitHub action test …

…with no error message?)

doped/chemical_potentials.py

@@ -380,16 +380,16 @@ def __init__(self, composition, e_above_hull=0.1, api_key=None, full_phase_diagr
         # test api_key:
         if self.api_key is None:  # no API key supplied or set in ``.pmgrc.yaml``
             raise ValueError(
-                "No API key (``api_key`` parameter or 'PMG_MAPI_KEY' in the ``~/.pmgrc.yaml`` or "
-                "``~/.config/.pmgrc.yaml file) was supplied. This is required for automatic competing "
+                "No API key (either ``api_key`` parameter or 'PMG_MAPI_KEY' in ``~/.pmgrc.yaml`` or "
+                "``~/.config/.pmgrc.yaml``) was supplied. This is required for automatic competing "
                 "phase generation in doped, as detailed on the installation instructions:\n"
                 "https://doped.readthedocs.io/en/latest/Installation.html#setup-potcars-and-materials"
                 "-project-api"
             )
         if len(self.api_key) == 32:
             raise ValueError(
-                f"The supplied API key (``api_key`` or 'PMG_MAPI_KEY' in your ``~/.pmgrc.yaml`` or "
-                f"``~/.config/.pmgrc.yaml file; {self.api_key}) corresponds to the new Materials Project "
+                f"The supplied API key (either ``api_key`` or 'PMG_MAPI_KEY' in ``~/.pmgrc.yaml`` or "
+                f"``~/.config/.pmgrc.yaml``; {self.api_key}) corresponds to the new Materials Project "
                 f"(MP) API, which is not supported by doped. Please use the legacy MP API as detailed on "
                 f"the doped installation instructions:\n"
                 f"https://doped.readthedocs.io/en/latest/Installation.html#setup-potcars-and-materials"
@@ -399,8 +399,8 @@ def __init__(self, composition, e_above_hull=0.1, api_key=None, full_phase_diagr
             self.eah = "e_above_hull"
         else:
             raise ValueError(
-                f"The supplied API key (``api_key`` or 'PMG_MAPI_KEY' in your ``~/.pmgrc.yaml`` or "
-                f"``~/.config/.pmgrc.yaml file; {self.api_key}) is not a valid legacy Materials Project "
+                f"The supplied API key (either ``api_key`` or 'PMG_MAPI_KEY' in ``~/.pmgrc.yaml`` or "
+                f"``~/.config/.pmgrc.yaml``; {self.api_key}) is not a valid legacy Materials Project "
                 f"API key, which is required by doped. See the doped installation instructions for "
                 f"details:\n"
                 "https://doped.readthedocs.io/en/latest/Installation.html#setup-potcars-and-materials"
@@ -1678,7 +1678,7 @@ def _calculate_extrinsic_chempot_lims(self, extrinsic_formation_energies, chempo
             new_vals = list(self._intrinsic_chempots["limits_wrt_el_refs"].values())[i]
             new_vals[f"{self.extrinsic_species}"] = d[f"{self.extrinsic_species}"]
             cl2["limits_wrt_el_refs"][key] = new_vals
-        print(f"cl2: {cl2}")  # debugging
+        # print(f"cl2: {cl2}")  # debugging
 
         # relate the limits to the elemental
         # energies but in reverse this time

doped/utils/parsing.py

@@ -230,7 +230,10 @@ def _get_output_files_and_check_if_multiple(output_file="vasprun.xml", path=".")
     ):
         output_path = os.path.join(path, output_files[0])
         return (output_path, True) if len(output_files) > 1 else (output_path, False)
-    return f"{path}/{output_file}", False  # so `get_X()` will raise an informative FileNotFoundError
+    return (
+        os.path.join(path, output_file),
+        False,
+    )  # so `get_X()` will raise an informative FileNotFoundError
 
 
 def get_defect_type_and_composition_diff(bulk, defect):

pyproject.toml

@@ -44,7 +44,7 @@ Package = "https://pypi.org/project/doped/"
 Repository = "https://github.com/SMTG-Bham/doped"
 
 [project.optional-dependencies]
-tests = ["pytest>=7.1.3", "pytest-mpl>=0.16.1"]
+tests = ["pytest<8.2", "pytest-mpl>=0.16.1"]
 docs = ["sphinx", "sphinx-book-theme", "sphinx_design"]
 analysis = [
     "easyunfold",