Fix a bug in pwscf.py. The proc_val function modifies string values. (#3172)

* Fix a bug in pwscf.py. The proc_val function modifies the value of string variables (changes 'd' for 'e'). For example, smearing = 'cold' becomes smearing = 'cole'. Solved by using a local variable.

* Correct typo 'defauss' -> 'degauss' in pwscf.py.
Added test_proc_val function in test_pwscf.py.

---------

Co-authored-by: Pablo Galaviz <[email protected]>
Co-authored-by: Janosh Riebesell <[email protected]>

Author: 3 people

pymatgen/io/pwscf.py

@@ -371,7 +371,7 @@ def proc_val(key, val):
             "conv_thr",
             "Hubbard_U",
             "Hubbard_J0",
-            "defauss",
+            "degauss",
             "starting_magnetization",
         )
 
@@ -482,8 +482,7 @@ def smart_int_or_float(numstr):
             pass
 
         try:
-            val = val.replace("d", "e")
-            return smart_int_or_float(val)
+            return smart_int_or_float(val.replace("d", "e"))
         except ValueError:
             pass
 

pymatgen/io/tests/test_pwscf.py

@@ -208,6 +208,17 @@ def test_write_str_with_kpoints(self):
 """
         assert str(pw).strip() == expected.strip()
 
+    def test_proc_val(self):
+        inputs = {
+            "degauss": ("7.3498618000d-03", 7.3498618000e-03),
+            "nat": ("2", 2),
+            "nosym": (".TRUE.", True),
+            "smearing": ("'cold'", "cold"),
+        }
+        for key, (input_str, expected) in inputs.items():
+            value = PWInput.proc_val(key, input_str)
+            assert value == expected
+
     def test_read_str(self):
         string = """
 &CONTROL
@@ -223,6 +234,7 @@ def test_read_str(self):
   ecutwfc = 80
   nspin = 1
   nbnd = 280
+  smearing = 'cold'
 /
 &ELECTRONS
 /
@@ -364,6 +376,7 @@ def test_read_str(self):
         np.testing.assert_allclose(sites, pw_sites)
 
         np.testing.assert_allclose(lattice, pwin.structure.lattice.matrix)
+        assert pwin.sections["system"]["smearing"] == "cold"
 
 
 class PWOuputTest(PymatgenTest):