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[WIP] unpin propka to 3.1+ #68

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[WIP] unpin propka to 3.1+ #68

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3f29244
let's try unpinning and see what happens
IAlibay Dec 24, 2023
1293654
change variable name for 3.2+ support
IAlibay Dec 24, 2023
90f8ecf
pin to 3.2 for now
IAlibay Dec 24, 2023
57873e6
Merge branch 'main' into unpin-propka
orbeckst May 2, 2024
e7d7f3b
Merge branch 'main' into unpin-propka
orbeckst Oct 12, 2024
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2 changes: 1 addition & 1 deletion devtools/environment.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -12,4 +12,4 @@ dependencies:
- codecov
- pip
- pip:
- propka==3.1
- propka==3.2
2 changes: 1 addition & 1 deletion propkatraj/propkatraj.py
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Expand Up @@ -132,7 +132,7 @@ def _single_frame(self):
# extract pka estimates from each residue
self._pkas.append([g.pka_value for g in groups])
if self._columns is None:
self._columns = [g.atom.resNumb for g in groups]
self._columns = [g.atom.res_num for g in groups]
finally:
# deallocate stream
pstream.close(force=True)
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2 changes: 1 addition & 1 deletion pyproject.toml
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Expand Up @@ -37,7 +37,7 @@ dependencies = [
"MDAnalysis>=2.1.0",
"numpy",
"pandas",
"propka==3.1",
"propka>=3.2",
]
keywords = [
"molecular simulations",
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