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FIX: python hashbang added to seminario, typing import for python ver…
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…sion remedied
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mmfarrugia committed May 21, 2024
1 parent ce688c6 commit dd1c25e
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Showing 3 changed files with 5 additions and 3 deletions.
3 changes: 2 additions & 1 deletion q2mm/linear_algebra.py
Original file line number Diff line number Diff line change
Expand Up @@ -6,11 +6,12 @@

import numpy as np
import constants as co
from typing import Tuple

# region Generalized


def decompose(matrix: np.ndarray) -> tuple[np.ndarray, np.ndarray]:
def decompose(matrix: np.ndarray) -> Tuple[np.ndarray, np.ndarray]:
"""Decomposes matrix into its eigenvalues and eigenvectors.
Args:
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4 changes: 2 additions & 2 deletions q2mm/schrod_indep_filetypes.py
Original file line number Diff line number Diff line change
Expand Up @@ -2443,7 +2443,7 @@ class FF(object):

__slots__ = ["path", "data", "method", "params", "score"]

def __init__(self, path=None, data=None, method=None, params:list[Param]=None, score=None):
def __init__(self, path=None, data=None, method=None, params:List[Param]=None, score=None):
self.path = path
self.data = data
self.method = method
Expand Down Expand Up @@ -4158,4 +4158,4 @@ def structures(self):
current_structure.torsions.extend(torsions)
logger.log(5, ' -- Imported {} structure(s).'.format(
len(self._structures)))
return self._structures
return self._structures
1 change: 1 addition & 0 deletions q2mm/seminario.py
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@@ -1,3 +1,4 @@
#!/usr/bin/env python3
"""
Estimates bond and angle force constants, prepares a force field for Q2MM parameterization.
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