Sphinx log parser fix

.gitignore

@@ -11,3 +11,4 @@ apidoc/
 .ipynb_checkpoints/
 test_times.dat
 core.*
+.vscode/settings.json

pyiron_atomistics/sphinx/base.py

@@ -1235,7 +1235,7 @@ def load_default_groups(self):
             if self._spin_enabled:
                 self.input["EmptyStates"] = int(1.5 * len(self.structure) + 3)
             else:
-                self.input["EmptyStates"] = int(len(self.structure) + 3)
+                self.input["EmptyStates"] = int(0.5 * len(self.structure) + 3)
 
         if not self.input.sphinx.basis.read_only:
             self.load_basis_group()
@@ -1486,7 +1486,22 @@ def convergence_check(self):
         """
         # Checks if sufficient empty states are present
         if not self.nbands_convergence_check():
+            print(
+                """
+                The highest orbital is not empty (has a finite occupation).
+                Number of empty states might be too few.
+                Try changing to a higher number of empty states or use default values.
+                """
+            )
             return False
+        if not self.output.generic.dft.scf_convergence[-1]:
+            print(
+                """
+                scf convergence not reached. Check residue and number of steps. 
+                If residue goes down systematically, but slowly, try increasing number of steps. 
+                If residue is high, decreasing rho mixing might help.
+                """
+            )
         return self.output.generic.dft.scf_convergence[-1]
 
     def collect_logfiles(self):
@@ -1592,7 +1607,12 @@ def check_setup(self):
                 else:
                     warnings.warn(
                         "Number of empty states was not specified. Default: "
-                        + "3+NIONS for non-magnetic systems"
+                        + "3+NIONS*0.5 for non-magnetic systems"
+                    )
+            else:
+                if self.input["EmptyStates"] < 0.5 * int(len(self.structure) + 3):
+                    warnings.warn(
+                        "Number of empty states seem to be too low. Hopefully you know what you are doing."
                     )
 
             return len(w) == 0

pyiron_atomistics/sphinx/output_parser.py

@@ -243,7 +243,7 @@ def index_permutation(self):
 
     @property
     def spin_enabled(self):
-        return len(re.findall("The spin for the label", self.log_file)) > 0
+        return len(re.findall("Spin moment:", self.log_file)) > 0
 
     @property
     def log_main(self):
@@ -405,7 +405,7 @@ def get_convergence(self):
         return convergence
 
     def get_fermi(self):
-        pattern = r"Fermi energy:\s+(\d+\.\d+)\s+eV"
+        pattern = r"Fermi energy:\s+(-?\d+\.\d+)\s+eV"
         return np.array(re.findall(pattern, self.log_main)).astype(float)
 
     @property