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mcocdawc / chemcoord

A python module for manipulating cartesian and internal coordinates.
GNU Lesser General Public License v3.0
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Error during reading of .xyz file #72

Closed p-walt closed 1 year ago

p-walt commented 2 years ago

Code Sample, a copy-pastable example if possible

compound = cc.Cartesian.read_xyz('mm.xyz', start_index=1)
connection_table = compound.get_bonds()

When generating a z-matrix for a given .xyz file I receive the following warning that never previously occurred:

FutureWarning: Passing a set as an indexer is deprecated and will raise in a future version. Use a list instead. new_frame = data.loc[atoms, set(new_cols) - set(self.columns)] This warning is generated multiple times for each instance the function is called.

mm.txt

mcocdawc commented 2 years ago

Thank you for reporting.

May I ask what your pandas version is? I don't get that warning.

p-walt commented 2 years ago

Hi there,

I am currently using pandas v1.4

mcocdawc commented 1 year ago

I am really sorry that I somehow forgot about this issue. Will close it in the referencing one.

Mayank447 commented 1 year ago

This issue is resolved now as well.

mcocdawc commented 1 year ago

Indeed it is. Thank you very much!