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

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merged 5 commits into from
Jul 22, 2023
Merged

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

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67e891c
Fix a bug in pwscf.py. The proc_val function modifies the value of st…
pgalaviz Jul 21, 2023
eab913f
Correct typo 'defauss' -> 'degauss' in pwscf.py.
pgalaviz Jul 22, 2023
a52daeb
pre-commit auto-fixes
pre-commit-ci[bot] Jul 22, 2023
c2229aa
Merge branch 'materialsproject:master' into pwscf_parser_value_fix
pablogalaviz Jul 22, 2023
4ea9769
one line
janosh Jul 22, 2023
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5 changes: 2 additions & 3 deletions pymatgen/io/pwscf.py
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Original file line number Diff line number Diff line change
Expand Up @@ -371,7 +371,7 @@ def proc_val(key, val):
"conv_thr",
"Hubbard_U",
"Hubbard_J0",
"defauss",
"degauss",
"starting_magnetization",
)

Expand Down Expand Up @@ -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

Expand Down
13 changes: 13 additions & 0 deletions pymatgen/io/tests/test_pwscf.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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
Expand All @@ -223,6 +234,7 @@ def test_read_str(self):
ecutwfc = 80
nspin = 1
nbnd = 280
smearing = 'cold'
/
&ELECTRONS
/
Expand Down Expand Up @@ -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):
Expand Down