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Modified the Arkane ScanLog documentation #1650

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Jul 12, 2019
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2 changes: 1 addition & 1 deletion arkane/common.py
Original file line number Diff line number Diff line change
Expand Up @@ -347,7 +347,7 @@ def get_element_mass(input_element, isotope=None):
else:
# no specific isotope is required
if len(mass_list[0]) == 2:
# isotop weight is unavailable, use the first entry
# isotope weight is unavailable, use the first entry
mass = mass_list[0][1]
logging.warn("Assuming isotop {0} is representative of element {1}".format(mass_list[0][0], symbol))
else:
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4 changes: 3 additions & 1 deletion documentation/source/users/arkane/input.rst
Original file line number Diff line number Diff line change
Expand Up @@ -326,7 +326,9 @@ scan in the following format::
. .
6.2831853072 0.0000000000

The ``Energy`` can be in units of ``kJ/mol``, ``J/mol``, ``cal/mol``, ``kcal/mol``, ``cm^-1`` or ``hartree``.
The ``Energy`` can be in units of ``kJ/mol``, ``J/mol`` (default), ``cal/mol``, ``kcal/mol``, ``cm^-1`` or ``hartree``,
and the ``Angle`` can be either in ``radians`` (default) or in ``degrees``. Units must be specified in parenthesis
if different than the default.

The ``symmetry`` parameter will usually equal either 1, 2 or 3. It could be determined automatically by Arkane
(by simply not specifying it altogether), however it is always better to explicitly specify it if it is known. If it is
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