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insilichem / ommprotocol

A command line application to launch molecular dynamics simulations with OpenMM
http://ommprotocol.readthedocs.io
GNU Lesser General Public License v3.0
39 stars 8 forks source link

Replace deprecated call to DataFrame.ix with DataFrame.iloc #19

Closed eljost closed 3 years ago

eljost commented 3 years ago

Dear developers,

ommanalyze calls the deprecated DataFrame.ix method at one point.

https://github.com/insilichem/ommprotocol/blob/377f4937592815e367414184787a8f69e64b9efe/ommprotocol/analyze.py#L27

This tiny PR updates this line, so ommanalyze also works with recent pandas versions (tested against pandas 1.2.4).

All the best, Johannes

jaimergp commented 3 years ago

Thank you!