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shirtsgroup / InterMol

Conversion tool for molecular simulations
MIT License
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Problem to start Intermol #381

Open kleflick opened 2 years ago

kleflick commented 2 years ago

Hi, after installation of InterMol I get the error: No module named intermol when I try to start convert.py with python convert.py -h but also when I try to start the tests. Do you have some hints for me? Thank you Klemens

Bellsthescientist commented 1 year ago

"No Module" means that you don't have it installed. What I found best to avoid all errors is to create a conda environment. You need Python 3.8. So in your Conda environment you can install/call your Python 3.8, install NUMPY, and PARMED (parmED needs Python 3.8 to run properly), and also you need to install the setup.py from Intermol into your conda environment. Even if you have Intermol downloaded etc. you need all the necessary files in the file where you have your convert.py file and you need Intermol to be set up as a module in your Python.