Use resolvers in lammps/vasp/sphinx

pyiron_atomistics/atomistics/job/potentials.py

@@ -172,14 +172,12 @@ def _get_potential_default_df(
         except ResourceNotFound:
             raise ValueError("Was not able to locate the potential files.") from None
 
-
 def find_potential_file_base(path, resource_path_lst, rel_path):
     try:
         return ResourceResolver(
                 resource_path_lst,
                 rel_path,
-                name=path
-        ).first()
+        ).first(path)
     except ResourceNotFound:
         raise ValueError(
             "Either the filename or the functional has to be defined.",

pyiron_atomistics/lammps/potential.py

@@ -10,7 +10,7 @@
 from pyiron_base import GenericParameters, state
 
 from pyiron_atomistics.atomistics.job.potentials import (
-    PotentialAbstract,
+    PotentialAbstract
 )
 from pyiron_atomistics.atomistics.structure.atoms import Atoms
 from pyiron_snippets.resources import ResourceResolver, ResourceNotFound
@@ -26,7 +26,6 @@
 __status__ = "production"
 __date__ = "Sep 1, 2017"
 
-
 class LammpsPotential(GenericParameters):
     """
     This module helps write commands which help in the control of parameters related to the potential used in LAMMPS
@@ -66,6 +65,16 @@ def remove_structure_block(self):
 
     @property
     def files(self):
+        env = os.environ
+        resolver = ResourceResolver(
+                    state.settings.resource_paths,
+                    "lammps", "potentials",
+        ).chain(
+            ResourceResolver(
+                [env[var] for var in ("CONDA_PREFIX", "CONDA_DIR") if var in env],
+                "share", "iprpy",
+            )
+        )
         if len(self._df["Filename"].values[0]) > 0 and self._df["Filename"].values[
             0
         ] != [""]:
@@ -78,20 +87,10 @@ def files(self):
                 if not os.path.isabs(files)
             ]
             for path in relative_file_paths:
-                resolver = ResourceResolver(
-                        state.settings.resource_paths,
-                        "lammps", "potentials",
-                    ).chain(
-                    # support iprpy-data package; data paths in the iprpy are of a different form than in
-                    # pyiron resources, so we cannot add it as an additional path to the resolver above.
-                    # Instead make a new resolver and chain it after the first one.
-                    ResourceResolver(
-                        [env[var] for var in ("CONDA_PREFIX", "CONDA_DIR") if var in env],
-                        "share", "iprpy",
-                    ),
-                )
                 try:
-                    absolute_file_paths.append(resolver.first(path))
+                    absolute_file_paths.append(
+                            resolver.first(path)
+                    )
                 except ResourceNotFound:
                     raise ValueError("Was not able to locate the potentials.") from None
             return absolute_file_paths

pyiron_atomistics/sphinx/potential.py

@@ -6,11 +6,8 @@
 
 import pandas
 from pyiron_base import state
-
-from pyiron_atomistics.vasp.potential import (
-    VaspPotentialAbstract,
-    find_potential_file_base,
-)
+from pyiron_atomistics.vasp.potential import VaspPotentialAbstract
+from pyiron_snippets.resources import ResourceResolver, ResourceNotFound
 
 __author__ = "Osamu Waseda"
 __copyright__ = (
@@ -80,14 +77,12 @@ def add_new_element(self, parent_element, new_element):
 
 def find_potential_file(path):
     env = os.environ
-    resource_path_lst = state.settings.resource_paths
-    for conda_var in ["CONDA_PREFIX", "CONDA_DIR"]:
-        if conda_var in env.keys():  # support sphinx-data package
-            path_to_add = os.path.join(env[conda_var], "share", "sphinxdft")
-            if path_to_add not in resource_path_lst:
-                resource_path_lst += [path_to_add]
-    return find_potential_file_base(
-        path=path,
-        resource_path_lst=resource_path_lst,
-        rel_path=os.path.join("sphinx", "potentials"),
-    )
+    return ResourceResolver(
+            state.settings.resource_paths,
+            "sphinx", "potentials"
+    ).chain(
+        ResourceResolver(
+            [env[var] for var in ("CONDA_PREFIX", "CONDA_DIR") if var in env],
+            "share", "sphinxdft",
+        )
+    ).first(path)

pyiron_atomistics/vasp/potential.py

@@ -9,6 +9,7 @@
 import pandas
 from pyiron_base import GenericParameters, state
 from pyiron_snippets.deprecate import deprecate
+from pyiron_snippets.resources import ResourceResolver, ResourceNotFound
 
 from pyiron_atomistics.atomistics.job.potentials import (
     PotentialAbstract,
@@ -120,24 +121,14 @@ def list_potential_names(self):
         else:
             return []
 
-    @staticmethod
-    def _return_potential_file(file_name):
-        for resource_path in state.settings.resource_paths:
-            resource_path_potcar = os.path.join(
-                resource_path, "vasp", "potentials", file_name
-            )
-            if os.path.exists(resource_path_potcar):
-                return resource_path_potcar
-        return None
-
     def __dir__(self):
         return [val.replace("-", "_") for val in self.list_potential_names()]
 
     def __getitem__(self, item):
         item_replace = item.replace("_gga_pbe", "-gga-pbe").replace("_lda", "-lda")
         if item_replace in self.list_potential_names():
             df = self.list()
-            return self._return_potential_file(
+            return return_potential_file(
                 file_name=list(df[df["Name"] == item_replace]["Filename"])[0][0]
             )
         selected_atoms = self._selected_atoms + [item]
@@ -267,10 +258,13 @@ def __repr__(self):
 
 
 def find_potential_file(path):
-    return ResourceResolver(
-            state.settings.resource_paths,
-            "vasp", "potentials",
-    ).first(path)
+    try:
+        return ResourceResolver(
+                state.settings.resource_paths,
+                "vasp", "potentials",
+        ).first(path)
+    except ResourceNotFound:
+        return None
 
 
 @deprecate(