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Fix help string formatting.
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src/ghostly/_cli.py

Lines changed: 27 additions & 27 deletions
Original file line numberDiff line numberDiff line change
@@ -51,10 +51,10 @@ def run():
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parser.add_argument(
5252
"--system",
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type=str,
54-
help=(
55-
"Stream file for the perturbable system. This takes precedence over ",
56-
"the reference and perturbed molecule files.",
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),
54+
help="""
55+
Stream file for the perturbable system. This takes precedence over
56+
the reference and perturbed molecule files.
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""",
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nargs=1,
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required=False,
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)
@@ -78,57 +78,57 @@ def run():
7878
parser.add_argument(
7979
"--mapping",
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type=str,
81-
help=(
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"Mapping between atoms in the reference and perturbed molecules. "
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"If omitted, the mapping will be determined automatically. The mapping "
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"should be a string representing a dictionary where the keys are the "
85-
"indices of the atoms in the reference molecule and the values are "
86-
"the indices of the atoms in the perturbed molecule."
87-
),
81+
help="""
82+
Mapping between atoms in the reference and perturbed molecules.
83+
If omitted, the mapping will be determined automatically. The mapping
84+
should be a string representing a dictionary where the keys are the
85+
indices of the atoms in the reference molecule and the values are
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the indices of the atoms in the perturbed molecule.
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""",
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default=None,
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required=False,
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)
9191

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parser.add_argument(
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"--k-hard",
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type=str,
95-
help=(
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"The force constant to use to when setting angle terms involving ghost "
97-
"atoms to 90 degrees to avoid flapping."
98-
),
95+
help="""
96+
The force constant to use to when setting angle terms involving ghost
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atoms to 90 degrees to avoid flapping.
98+
""",
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default="100 kcal/mol/rad**2",
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required=False,
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)
102102

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parser.add_argument(
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"--k-soft",
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type=str,
106-
help=(
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"The force constant to use when setting angle terms involving ghost atoms "
108-
"for non-planar triple junctions."
109-
),
106+
help="""
107+
The force constant to use when setting angle terms involving ghost atoms
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for non-planar triple junctions.
109+
""",
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default="5 kcal/mol/rad**2",
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required=False,
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)
113113

114114
parser.add_argument(
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"--optimise-angles",
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action=argparse.BooleanOptionalAction,
117-
help=(
118-
"Whether to optimise the equilibrium value of the angle terms involving "
119-
"ghost atoms for non-planar triple junctions."
120-
),
117+
help="""
118+
Whether to optimise the equilibrium value of the angle terms involving
119+
ghost atoms for non-planar triple junctions.
120+
""",
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default=True,
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required=False,
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)
124124

125125
parser.add_argument(
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"--num-optimise",
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type=int,
128-
help=(
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"The number of repeats to use when optimising the angle terms involving "
130-
"ghost atoms for non-planar triple junctions."
131-
),
128+
help="""
129+
The number of repeats to use when optimising the angle terms involving
130+
ghost atoms for non-planar triple junctions.
131+
""",
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default=10,
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required=False,
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)

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