move energystruct

pyiron_atomistics/sphinx/base.py

@@ -35,6 +35,7 @@
     collect_residue_dat,
     collect_spins_dat,
     collect_relaxed_hist,
+    collect_energy_struct,
 )
 from pyiron_atomistics.sphinx.potential import (
     find_potential_file as find_potential_file_jth,
@@ -2224,11 +2225,12 @@ def collect_energy_struct(self, file_name="energy-structOpt.dat", cwd=None):
         Returns:
 
         """
-        file_name = posixpath.join(cwd, file_name)
-        if os.path.isfile(file_name):
-            self.generic.dft.energy_free = (
-                np.loadtxt(file_name).reshape(-1, 2)[:, 1] * HARTREE_TO_EV
-            )
+        try:
+            results = collect_energy_struct(file_name=file_name, cwd=cwd)
+        except FileNotFoundError:
+            return
+        for k, v in results.items():
+            self.generic.dft[k] = v
 
     def collect_sphinx_log(self, file_name="sphinx.log", cwd="."):
         """

pyiron_atomistics/sphinx/output_parser.py

@@ -72,6 +72,27 @@ def collect_residue_dat(file_name="residue.dat", cwd="."):
     return {"scf_residue": splitter(residue[:, 1:].squeeze(), residue[:, 0])}
 
 
+
+def collect_energy_struct(file_name="energy-structOpt.dat", cwd="."):
+    """
+
+    Args:
+        file_name (str): file name
+        cwd (str): directory path
+
+    Returns:
+        (dict): results
+
+    """
+    if cwd is None:
+        cwd = "."
+    return {
+        "energy_free": np.loadtxt(
+            str(Path(cwd) / Path(file_name))
+        ).reshape(-1, 2)[:, 1] * HARTREE_TO_EV
+    }
+
+
 def check_permutation(index_permutation):
     if index_permutation is None:
         return