Added a new function of set_label to auto override the prefix of the …

…calculation

cellconstructor/calculators.py

@@ -150,6 +150,15 @@ def __init__(self,  input_data, pseudopotentials, masses = None, command = "pw.x
 
         assert len(list(self.pseudopotentials)) == len(list(self.masses)), "Error, pseudopotential and masses must match"
 
+
+    def set_label(self, lbl, override_prefix = True, *args, **kwargs):
+        FileIOCalculator.set_label(self, lbl, *args, **kwargs)
+
+        # Enforce the override of the prefix
+        if override_prefix:
+            if "control" in self.input_data:
+                self.input_data["control"].update({"prefix" : lbl})
+
     def setup_from_ase(self, ase_calc):
         """
         Copy the parameters from the ASE calculator

setup.py

@@ -68,7 +68,7 @@
        packages = ["cellconstructor"],
        package_dir = {"cellconstructor": "cellconstructor"},
        package_data = {"cellconstructor": ["SymData/*.dat"]},
-       install_requires = ["numpy", "ase", "scipy"],
+       setup_requires = ["numpy", "ase", "scipy"],
        license = "MIT",
        include_package_data = True,
        scripts = ["scripts/symmetrize_dynmat.py", "scripts/cellconstructor_test.py", "scripts/view_scf_atoms.py"],