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Bugfix: io.pwscf.PWInput.from_str() #3931

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merged 4 commits into from
Aug 6, 2024
Merged

Bugfix: io.pwscf.PWInput.from_str() #3931

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2cfd57d
Bugfix: `io.pwscf.PWInput.from_str()`
jsukpark Jul 17, 2024
a44a010
Additional fix in regexp
jsukpark Jul 17, 2024
f44149a
Merge branch 'master' into io-pwscf-pwinput-bugfix
jsukpark Jul 18, 2024
4704d02
Merge branch 'master' into io-pwscf-pwinput-bugfix
janosh Aug 6, 2024
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Additional fix in regexp 
- Must only have one of either + or - in oxidation states, not one of both
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@jsukpark
jsukpark committed Jul 17, 2024
commit a44a0100ec5c0729961fa5dc9ac9a1d9a3b76db9
4 changes: 2 additions & 2 deletions src/pymatgen/io/pwscf.py
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Original file line number Diff line number Diff line change
Expand Up @@ -305,7 +305,7 @@ def input_mode(line):
sections[section][key] = PWInput.proc_val(key, val)

elif mode[0] == "pseudo":
if match := re.match(r"(\w+\d*\+?-?)\s+(\d*.\d*)\s+(.*)", line):
if match := re.match(r"(\w+\d*[\+-]?)\s+(\d*.\d*)\s+(.*)", line):
pseudo[match[1].strip()] = match[3].strip()

elif mode[0] == "kpoints":
Expand All @@ -317,7 +317,7 @@ def input_mode(line):

elif mode[0] == "structure":
m_l = re.match(r"(-?\d+\.?\d*)\s+(-?\d+\.?\d*)\s+(-?\d+\.?\d*)", line)
m_p = re.match(r"(\w+\d*\+?-?)\s+(-?\d+\.\d*)\s+(-?\d+\.?\d*)\s+(-?\d+\.?\d*)", line)
m_p = re.match(r"(\w+\d*[\+-]?)\s+(-?\d+\.\d*)\s+(-?\d+\.?\d*)\s+(-?\d+\.?\d*)", line)
if m_l:
lattice += [
float(m_l[1]),
Expand Down