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maxscheurer / pycontact

Analysis of non-covalent interactions in MD trajectories
https://pycontact.github.io/
GNU General Public License v3.0
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issue in aroundPatch.py regarding DistanceSelection #82

Closed k-guruprasad closed 1 year ago

k-guruprasad commented 3 years ago

Hi everyone,

I installed PyContact-1.0.4 in python 3.6 Anaconda environment and installation was successful. While invoking pycontact from terminal, I am getting error message showing ModuleNotFoundError: No module named 'MDAnalysis.core.Selection' related to below code in aroundPatch.py i.e

MDA_VERSION = int(MDAnalysis.version.split(".")[1]) if MDA_VERSION >= 16: from MDAnalysis.core.selection import else: from MDAnalysis.core.Selection import

this error is due to new MDAnalysis-2.0.0 version and I solved this error by assigning MDA_version==16 and with this modification above error was solved.

When I run pycontact with modified file I am getting error message

NameError: name 'DistanceSelection' is not defined related to line 14 in aroundPatch.py

class AroundSelection(DistanceSelection):

Kindly suggest how to resolve this error

Thanking You

maxscheurer commented 1 year ago

Obsolete since aroundPatch.py hasn't been around for a while.