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Better docstring for ffrotations
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ceriottm committed Nov 30, 2024
1 parent 5578ceb commit 08a4464
Showing 1 changed file with 13 additions and 6 deletions.
19 changes: 13 additions & 6 deletions ipi/inputs/forcefields.py
Original file line number Diff line number Diff line change
Expand Up @@ -926,12 +926,19 @@ def fetch(self):


class InputFFRotations(InputForceField):
default_help = """Wraps around another forcefield to evaluate it
over one or more rotated copies of the physical
system. This is useful when interacting with models
that are not exactly invariant/covariant with respect
to rigid rotations.
"""
default_help = """
Wraps around another forcefield to evaluate it over one or more
rotated copies of the physical system. This is useful when
interacting with models that are not exactly invariant/covariant
with respect to rigid rotations.
Besides the parameters defining how averaging is to be performed
(using an integration grid, and/or randomizing the orientation at
each step) the <ffrotations> should contain either a <ffsocket>
or a <ffdirect> block that computes the "base" model. Note that
this forcefield should be given a separate `name`, but that you
cannot access this "inner" forcefield from other parts of the
input file.
"""
default_label = "FFROTATIONS"

fields = copy(InputForceField.fields)
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