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__init__(self,
st,
rb_atoms,
angle_diff=10,
ff=16,
debug=False,
canonicalize=True,
prime_hmc=True,
hmc_steps=20)
x.__init__(...) initializes x; see help(type(x)) for signature |
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_has_prime(self)
Check whether Prime and Prime license exist |
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potential(self,
conf=None,
degree=True)
get potential energy corresponding to 'conf' |
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list(structure.Structure)
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run_hmc(self,
nsteps=20,
max_confs=10)
Run Prime's Hybrid Monte Carlo (HMC), return top output cts that will
be 'deduplicated' by energy and rmsd. |
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prime_search_and_scan(self,
nsteps=20)
Get best profile by using Prime HMC to generate multiple initial
coordinates. |
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| _scan(self,
canonicalize=True) |
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| getRotEnergy(self,
offset=False) |
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Inherited from object:
__delattr__,
__format__,
__getattribute__,
__hash__,
__new__,
__reduce__,
__reduce_ex__,
__repr__,
__setattr__,
__sizeof__,
__str__,
__subclasshook__
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