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Adding Critical Points (Vectorized) and Finding Bond Paths #59

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Adding Critical Points (Vectorized) and Finding Bond Paths #59

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7ae3f2c
Add chemtools.topology to init
Ali-Tehrani Mar 6, 2024
ae5d794
Add finding critical points and bond paths
Ali-Tehrani Mar 6, 2024
cf9e75e
Add critical pt tests and bond path tests
Ali-Tehrani Mar 6, 2024
a2d3e0d
Add runge-kutta and bond path ode solver
Ali-Tehrani Mar 6, 2024
3ad67d5
Remove print statements
Ali-Tehrani Mar 6, 2024
02cf2e0
Decrease accuracy to work in larger systems
Ali-Tehrani Mar 6, 2024
385a3e1
Add scipy if roots didnt converge
Ali-Tehrani Mar 14, 2024
e964f84
Update init file
Ali-Tehrani Apr 4, 2024
177a199
Add generation of initial guesses if it isn't prov
Ali-Tehrani Apr 9, 2024
04011e9
Add test for cases when initial guesses are given
Ali-Tehrani Apr 9, 2024
d592a38
Add comment for clarification
Ali-Tehrani Apr 9, 2024
9598f52
Add decrease step-size if no iteration occured
Apr 8, 2024
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1 change: 1 addition & 0 deletions chemtools/__init__.py
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Original file line number Diff line number Diff line change
Expand Up @@ -30,6 +30,7 @@
from chemtools.denstools import *
from chemtools.utils import *
from chemtools.outputs import *
from chemtools.topology import *
import horton


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4 changes: 3 additions & 1 deletion chemtools/topology/__init__.py
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Expand Up @@ -23,4 +23,6 @@
"""The Scalar Field Topological Analysis Module."""


from chemtools.topology import *
from chemtools.topology.critical import *
from chemtools.topology.ode import *
from chemtools.topology.point import *
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