From 67e891c03ef8b8764bfab00bbed7eead69b0cddf Mon Sep 17 00:00:00 2001
From: Pablo Galaviz <pgalaviz@cmri.org.au>
Date: Fri, 21 Jul 2023 13:25:47 +1000
Subject: [PATCH 1/4] 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.

---
 pymatgen/io/pwscf.py | 5 +++--
 1 file changed, 3 insertions(+), 2 deletions(-)

diff --git a/pymatgen/io/pwscf.py b/pymatgen/io/pwscf.py
index 88c06fda48e..ba3162c91a5 100644
--- a/pymatgen/io/pwscf.py
+++ b/pymatgen/io/pwscf.py
@@ -482,8 +482,9 @@ def smart_int_or_float(numstr):
             pass
 
         try:
-            val = val.replace("d", "e")
-            return smart_int_or_float(val)
+            # use local variable to avoid modifications to a string value
+            val_replace = val.replace("d", "e")
+            return smart_int_or_float(val_replace)
         except ValueError:
             pass
 

From eab913f1c24d326f3e69455641544e54af2c8f8d Mon Sep 17 00:00:00 2001
From: Pablo Galaviz <pgalaviz@cmri.org.au>
Date: Sat, 22 Jul 2023 21:00:14 +1000
Subject: [PATCH 2/4] Correct typo 'defauss' -> 'degauss' in pwscf.py. Added
 test_proc_val function in test_pwscf.py.

---
 pymatgen/io/pwscf.py            |  2 +-
 pymatgen/io/tests/test_pwscf.py | 13 +++++++++++++
 2 files changed, 14 insertions(+), 1 deletion(-)

diff --git a/pymatgen/io/pwscf.py b/pymatgen/io/pwscf.py
index ba3162c91a5..9884e37177f 100644
--- a/pymatgen/io/pwscf.py
+++ b/pymatgen/io/pwscf.py
@@ -371,7 +371,7 @@ def proc_val(key, val):
             "conv_thr",
             "Hubbard_U",
             "Hubbard_J0",
-            "defauss",
+            "degauss",
             "starting_magnetization",
         )
 
diff --git a/pymatgen/io/tests/test_pwscf.py b/pymatgen/io/tests/test_pwscf.py
index 0406076f8fc..a50a25cd249 100644
--- a/pymatgen/io/tests/test_pwscf.py
+++ b/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):

From a52daeb9ca5c30ec1b54b83d5865970c7c17d005 Mon Sep 17 00:00:00 2001
From: "pre-commit-ci[bot]"
 <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Date: Sat, 22 Jul 2023 11:07:20 +0000
Subject: [PATCH 3/4] pre-commit auto-fixes

---
 pymatgen/io/tests/test_pwscf.py | 14 +++++++-------
 1 file changed, 7 insertions(+), 7 deletions(-)

diff --git a/pymatgen/io/tests/test_pwscf.py b/pymatgen/io/tests/test_pwscf.py
index a50a25cd249..ed07e2ccd84 100644
--- a/pymatgen/io/tests/test_pwscf.py
+++ b/pymatgen/io/tests/test_pwscf.py
@@ -209,14 +209,14 @@ 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")
+        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)
+        for key, (input_str, expected) in inputs.items():
+            value = PWInput.proc_val(key, input_str)
             assert value == expected
 
     def test_read_str(self):

From 4ea9769029f8af3741d0412aea9195bf9d47183a Mon Sep 17 00:00:00 2001
From: Janosh Riebesell <janosh.riebesell@gmail.com>
Date: Sat, 22 Jul 2023 07:01:12 -0700
Subject: [PATCH 4/4] one line

---
 pymatgen/io/pwscf.py | 4 +---
 1 file changed, 1 insertion(+), 3 deletions(-)

diff --git a/pymatgen/io/pwscf.py b/pymatgen/io/pwscf.py
index 9884e37177f..d2f2d627aa3 100644
--- a/pymatgen/io/pwscf.py
+++ b/pymatgen/io/pwscf.py
@@ -482,9 +482,7 @@ def smart_int_or_float(numstr):
             pass
 
         try:
-            # use local variable to avoid modifications to a string value
-            val_replace = val.replace("d", "e")
-            return smart_int_or_float(val_replace)
+            return smart_int_or_float(val.replace("d", "e"))
         except ValueError:
             pass