ForceBalance API
1.3
Automated optimization of force fields and empirical potentials
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Executable script for starting ForceBalance. More...
Functions | |
def | Run_ForceBalance (input_file, debug=False, continue_=False) |
Create instances of ForceBalance components and run the optimizer. More... | |
def | process (word, color) |
def | main () |
Variables | |
all | |
Executable script for starting ForceBalance.
def ForceBalance.main | ( | ) |
def ForceBalance.process | ( | word, | |
color | |||
) |
Definition at line 55 of file ForceBalance.py.
def ForceBalance.Run_ForceBalance | ( | input_file, | |
debug = False , |
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continue_ = False |
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) |
Create instances of ForceBalance components and run the optimizer.
The triumvirate, trifecta, or trinity of components are:
The force field is a class defined in forcefield.py. The objective function is a combination of target classes and a penalty function class. The optimizer is a class defined in this file.
Definition at line 34 of file ForceBalance.py.
ForceBalance.all |
Definition at line 18 of file ForceBalance.py.