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Slatm #28

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Jul 3, 2017
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2 changes: 1 addition & 1 deletion docs/source/examples.rst
Original file line number Diff line number Diff line change
@@ -1,4 +1,4 @@
Examples
xamples
--------

Generating representations using the ``Compound`` class
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2 changes: 2 additions & 0 deletions qml/compound.py
Original file line number Diff line number Diff line change
Expand Up @@ -264,6 +264,7 @@ def generate_slatm(self, mbtypes,
A version that works for periodic boundary conditions will be released soon.
NOTE: You will need to run the ``get_slatm_mbtypes()`` function to get the ``mbtypes`` input (or generate it manually).
:param mbtypes: Many-body types for the whole dataset, including 1-, 2- and 3-body types. Could be obtained by calling ``get_slatm_mbtypes()``.
Expand Down Expand Up @@ -292,6 +293,7 @@ def generate_slatm(self, mbtypes,
if local: slatm = np.asarray(slatm)
self.representation = slatm


def read_xyz(self, filename):
"""(Re-)initializes the Compound-object with data from an xyz-file.
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