Bugfix: Parsing bugs in io.pwscf.PWInput (#4115)

* Bugfix: Correct float parsing in io.pwscf.PWInput

* Test: Add test case related to previous commit

* Bugfix: K_POINTS card parsing in io.pwscf.PWInput

- In "automatic" mode
- Add test case to prevent regression

src/pymatgen/io/pwscf.py

@@ -355,9 +355,10 @@ def input_mode(line):
                     pseudo[match[2].strip()] = match[4].strip()
 
             elif mode[0] == "kpoints":
-                if match := re.match(r"(\d+)\s+(\d+)\s+(\d+)\s+(\d+)\s+(\d+)\s+(\d+)", line):
-                    kpoints_grid = (int(match[1]), int(match[2]), int(match[3]))
-                    kpoints_shift = (int(match[4]), int(match[5]), int(match[6]))
+                if match := re.match(r"^(\s*)(\d+)\s+(\d+)\s+(\d+)\s+(\d+)\s+(\d+)\s+(\d+)", line):
+                    format_options["indent"] = len(match[1])
+                    kpoints_grid = (int(match[2]), int(match[3]), int(match[4]))
+                    kpoints_shift = (int(match[5]), int(match[6]), int(match[7]))
                 else:
                     kpoints_mode = mode[1]
 
@@ -537,7 +538,7 @@ def smart_int_or_float(num_str):
                 raise ValueError(f"{key} should be a boolean type!")
 
             if key in float_keys:
-                return float(re.search(r"^-?\d*\.?\d*d?-?\d*", val.lower())[0].replace("d", "e"))
+                return float(re.search(r"^-?\d*\.?\d*[de]?-?\d*", val.lower())[0].replace("d", "e"))
 
             if key in int_keys:
                 return int(re.match(r"^-?[0-9]+", val)[0])

tests/io/test_pwscf.py

@@ -238,6 +238,7 @@ def test_read_str(self):
   smearing = 'cold'
 /
 &ELECTRONS
+  conv_thr = 5.3E-5,
 /
 &IONS
 /
@@ -300,7 +301,8 @@ def test_read_str(self):
 O        0.833534457   0.833534457   0.166465543
 O        0.833411466   0.833411466   0.499764601
 O        0.833411466   0.833411466   0.833411466
-K_POINTS gamma
+K_POINTS automatic
+  4 4 4 1 1 1
 CELL_PARAMETERS angstrom
   0.000000 6.373854 6.373854
   6.373854 0.000000 6.373854
@@ -375,6 +377,10 @@ def test_read_str(self):
 
         assert_allclose(lattice, pw_in.structure.lattice.matrix)
         assert pw_in.sections["system"]["smearing"] == "cold"
+        assert pw_in.sections["electrons"]["conv_thr"] == 5.3e-5
+        assert pw_in.kpoints_mode == "automatic"
+        assert pw_in.kpoints_grid == (4, 4, 4)
+        assert pw_in.kpoints_shift == (1, 1, 1)
 
     def test_write_and_read_str(self):
         struct = self.get_structure("Graphite")
@@ -384,6 +390,8 @@ def test_write_and_read_str(self):
             pseudo={"C": "C.pbe-n-kjpaw_psl.1.0.0.UPF"},
             control={"calculation": "scf", "pseudo_dir": "./"},
             system={"ecutwfc": 45},
+            kpoints_grid=(4, 4, 4),
+            kpoints_shift=(1, 1, 1),
         )
         pw_str = str(pw)
         assert pw_str.strip() == str(PWInput.from_str(pw_str)).strip()
@@ -402,7 +410,7 @@ def test_write_and_read_str_with_oxidation(self):
         pw_str = str(pw)
         assert pw_str.strip() == str(PWInput.from_str(pw_str)).strip()
 
-    def test_custom_decimal_precision(self):
+    def test_custom_decimal_precision_and_indent(self):
         struct = self.get_structure("Li2O")
         pw = PWInput(
             struct,