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Improvements to the documentation of the Lobsterenv module #3079

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Fix documentation issues
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JaGeo committed Jun 19, 2023
commit bb80938cd53cfef2605aa2490a7400ce9c3cf446
10 changes: 6 additions & 4 deletions pymatgen/io/lobster/lobsterenv.py
Original file line number Diff line number Diff line change
Expand Up @@ -366,8 +366,9 @@ def get_info_icohps_to_neighbors(self, isites=None, onlycation_isites=True):
sum of icohp values of neighbors to the selected sites [given by the id in structure] (float),
list of summed icohp values for all identified interactions with neighbors (list),
number of identified bonds to the selected sites (int),
labels (from ICOHPLIST) for all identified bonds returned as a list of site names, e.g.,
['Ag3', 'O5'] [the latter is useful for plotting summed COHP plots] (list),
labels (from ICOHPLIST) for all identified bonds (list of str),
list of list describing the species present in the identified interactions (names from ICOHPLIST], e.g.,
['Ag3', 'O5'] [the latter is useful for plotting summed COHP plots] (list),
list of the central isite for each identified interaction (list)
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The return value of the function also has an "atoms" entry but I don't see that here?

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Yes, you are correct. I somehow merged labels and atoms in the description.

"""
if self.valences is None and onlycation_isites:
Expand Down Expand Up @@ -593,8 +594,9 @@ def get_info_icohps_between_neighbors(self, isites=None, onlycation_isites=True)
sum of icohp values between the neighbors of the selected sites [given by the id in structure] (float),
list of summed icohp values for all identified interactions between neighbors (list),
number of identified bonds between the neighbors of the selected sites (int),
labels (from ICOHPLIST) for all identified bonds returned as a list of site names, e.g.,
['Ag3', 'O5'] [the latter is useful for plotting summed COHP plots] (list),
labels (from ICOHPLIST) for all identified bonds (list of str),
list of list describing the species present in the identified interactions (names from ICOHPLIST], e.g.,
['Ag3', 'O5'] [the latter is useful for plotting summed COHP plots] (list)
"""
lowerlimit = self.lowerlimit
upperlimit = self.upperlimit
Expand Down