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Fix bug in feff inputs.py #3256

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Aug 22, 2023
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1dc8c43
Update test_sets.py
kaifengZheng Aug 19, 2023
bb74a32
add test file
kaifengZheng Aug 19, 2023
fac911d
fix a bug in inputs.py
kaifengZheng Aug 19, 2023
0018837
pre-commit auto-fixes
pre-commit-ci[bot] Aug 19, 2023
8112068
files
kaifengZheng Aug 19, 2023
943cbd4
Revert "files"
kaifengZheng Aug 19, 2023
46fbf47
Merge branch 'materialsproject:master' into master
kaifengZheng Aug 19, 2023
09f0642
Merge branch 'materialsproject:master' into master
kaifengZheng Aug 19, 2023
2550e26
Merge branch 'materialsproject:master' into master
kaifengZheng Aug 20, 2023
d2c35c2
Merge branch 'master' into master
kaifengZheng Aug 20, 2023
c5020c1
Merge branch 'materialsproject:master' into master
kaifengZheng Aug 20, 2023
18e23bd
Merge branch 'materialsproject:master' into master
kaifengZheng Aug 20, 2023
1679411
Merge branch 'materialsproject:master' into master
kaifengZheng Aug 21, 2023
ae62a3a
Merge branch 'master' into master
janosh Aug 21, 2023
3fd1904
remove test file and modify the test method
kaifengZheng Aug 22, 2023
84392b8
pre-commit auto-fixes
pre-commit-ci[bot] Aug 22, 2023
81c1ac5
Merge branch 'master' of https://github.com/materialsproject/pymatgen
kaifengZheng Aug 22, 2023
ccb5106
Merge branch 'materialsproject:master' into master
kaifengZheng Aug 22, 2023
19896dc
Merge branch 'master' of https://github.com/kaifengZheng/pymatgen
kaifengZheng Aug 22, 2023
91fab3c
i->idx
janosh Aug 22, 2023
ebcedfe
Merge branch 'master' into master
kaifengZheng Aug 22, 2023
f036f0a
Merge branch 'master' into master
kaifengZheng Aug 22, 2023
00da9c8
forgot to negate check_occu after inverting semantics from skip_occu_…
janosh Aug 22, 2023
cde0422
Merge branch 'materialsproject:master' into master
kaifengZheng Aug 22, 2023
bd25993
Update test_sets.py
kaifengZheng Aug 22, 2023
95c0b56
pre-commit auto-fixes
pre-commit-ci[bot] Aug 22, 2023
80b2ad4
Merge branch 'master' into master
kaifengZheng Aug 22, 2023
c915adb
pre-commit auto-fixes
pre-commit-ci[bot] Aug 22, 2023
844336e
Update testing.py resolve conflict
kaifengZheng Aug 22, 2023
61b5914
Merge branch 'master' into master
kaifengZheng Aug 22, 2023
6607fa7
add PR link to new test
janosh Aug 22, 2023
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fix a bug in inputs.py
Signed-off-by: KaifengZheng <[email protected]>
kaifengZheng authored Aug 19, 2023

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commit fac911d1a7b688d4a02dae5e84282c717a9262e0
3 changes: 1 addition & 2 deletions pymatgen/io/feff/inputs.py
Original file line number Diff line number Diff line change
@@ -407,8 +407,7 @@ def __init__(self, struct, absorbing_atom, radius):
self.absorbing_atom, self.center_index = get_absorbing_atom_symbol_index(absorbing_atom, struct)
self.radius = radius
self._cluster = self._set_cluster()
atom_sym = get_absorbing_atom_symbol_index(absorbing_atom, self._cluster)[0]
self.pot_dict = get_atom_map(self._cluster, atom_sym)
self.pot_dict = get_atom_map(self._cluster, self.absorbing_atom)

def _set_cluster(self):
"""