Problems running isicle under windows 11

pnnl / isicle

In silico chemical library engine for high-accuracy chemical property prediction

BSD 3-Clause "New" or "Revised" License

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Problems running isicle under windows 11 #38

Open steto123 opened 3 months ago

steto123 commented 3 months ago

Hello Isicle Team,

after solving some problems i have some generally problems.

I have installed Isicle in Ubuntu (WSL2) according to the supplemental material, but a command like isicle --help ist not found. pip install -e . was succesful.

Running the example python script: _python collision_crosssection.py in the root directory of isicle stops after crest finished (crest, xtb, nwchem are installed and running, mdpi also). There is no error message.

Any help was verry useful.

Steffen

smcolby commented 3 months ago

Apologies that you are having trouble with ISiCLE. Note that there is currently no command line interface, so isicle --help will not produce any output.

I just tried running the collision_cross_section.py script on my machine, and it appears some of the code is not up to date with the latest changes. I will fix and report back this week.