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Merge pull request #107 from uibcdf/new_topology
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New topology
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dprada authored Nov 16, 2023
2 parents 5249187 + 181851f commit 2c13571
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Showing 28 changed files with 3,531 additions and 649 deletions.
5 changes: 2 additions & 3 deletions .gitignore
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Expand Up @@ -112,7 +112,8 @@ record.txt
*.mod
*.swp

# JetBrains
# VSCode
.vscode
.idea

# In This Library
Expand All @@ -123,5 +124,3 @@ devtools/playground/*
!molsysmt/lib
molsysmt/_version.py

# pycharm
.idea/
6 changes: 3 additions & 3 deletions molsysmt/_private/digestion/argument/element.py
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Expand Up @@ -17,12 +17,12 @@ def digest_element(element, caller=None):
"""

from molsysmt.element import _elements, _element_plural_to_singular
from molsysmt.element import _elements, _plural_elements_to_singular

if isinstance(element, str):
element_name_lower = element.lower()
if element_name_lower in _element_plural_to_singular:
return _element_plural_to_singular[element_name_lower]
if element_name_lower in _plural_elements_to_singular:
return _plural_elements_to_singular[element_name_lower]
if element_name_lower in _elements:
return element_name_lower
elif element is None:
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