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fix duplicated elements in vasp/xml #575

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Merged
wanghan-iapcm merged 3 commits into from
Nov 7, 2023
Merged

fix duplicated elements in vasp/xml #575

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ec649f0
fix: remove duplicated unique in vasp/xml
njzjz Nov 6, 2023
09bda5c
fix
njzjz Nov 6, 2023
be99556
add tests
njzjz Nov 6, 2023
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14 changes: 7 additions & 7 deletions dpdata/vasp/xml.py
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Original file line number Diff line number Diff line change
Expand Up @@ -22,14 +22,14 @@ def analyze_atominfo(atominfo_xml):
check_name(atominfo_xml.find("array"), "atoms")
eles = []
types = []
visited = set()
for ii in atominfo_xml.find("array").find("set"):
eles.append(ii.findall("c")[0].text.strip())
types.append(int(ii.findall("c")[1].text))
uniq_ele = []
for ii in eles:
if ii not in uniq_ele:
uniq_ele.append(ii)
return uniq_ele, types
atom_type = int(ii.findall("c")[1].text)
if atom_type not in visited:
eles.append(ii.findall("c")[0].text.strip())
visited.add(atom_type)
types.append(atom_type)
return eles, types


def analyze_calculation(cc):
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