Merge pull request #16 from pyiron/add_format

Add format

stinx/toolkit.py

@@ -11,15 +11,25 @@ def format_value(v, indent=0):
         if len(v) == 0:
             return " {}"
         else:
-            return " {\n" + to_sphinx(v, indent + 1) + indent * "\t" + "}"
+            return (
+                " {\n"
+                + to_sphinx(v, indent + 1, include_format=False)
+                + indent * "\t"
+                + "}"
+            )
     else:
         if isinstance(v, np.ndarray):
             v = v.tolist()
         return " = {!s};".format(v)
 
 
-def to_sphinx(obj, indent=0):
-    line = ""
+def to_sphinx(obj, indent=0, include_format=True):
+    if include_format and "PAWHamiltonian" in obj:
+        line = "format paw;\n\n"
+    elif include_format and "PWHamiltonian" in obj and "pseudoPot" in obj:
+        line = "format sphinx;\n\n"
+    else:
+        line = ""
     for k, v in obj.items():
         current_line = indent * "\t" + k.split("___")[0]
         if isinstance(v, list) and isinstance(v[0], dict):

tests/unit/test_input.py

@@ -1,5 +1,6 @@
 import unittest
 from stinx.input import sphinx
+from stinx.toolkit import to_sphinx
 
 
 class TestStinx(unittest.TestCase):
@@ -17,6 +18,19 @@ def test_wrap_string(self):
         )
         self.assertEqual(without_wrap_string, {'potential': 'my_potential_path', 'potType': 'AtomPAW'})
 
+    def test_include_format(self):
+        paw_group = sphinx.PAWHamiltonian.create(xc=1, spinPolarized=False, ekt=0.2)
+        input_sx = sphinx.create(PAWHamiltonian=paw_group)
+        self.assertTrue("format paw;" in to_sphinx(input_sx))
+        self.assertFalse("format paw;" in to_sphinx(input_sx, include_format=False))
+        basis_group = sphinx.basis.create(eCut=25, kPoint=sphinx.basis.kPoint.create(coords=3 * [0.5]))
+        input_sx = sphinx.create(basis=basis_group)
+        self.assertFalse("format paw;" in to_sphinx(input_sx))
+        pw = sphinx.PWHamiltonian.create(xc="PBE")
+        pseudo = sphinx.pseudoPot.create()
+        input_sx = sphinx.create(PWHamiltonian=pw, pseudoPot=pseudo)
+        self.assertTrue("format sphinx;" in to_sphinx(input_sx))
+
 
 if __name__ == "__main__":
     unittest.main()