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bigd4 / PyNEP

A python interface of NEP
MIT License
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How to run select.py? #11

Closed MES-physics closed 1 year ago

MES-physics commented 1 year ago

After installing PyNEP into a python environment via pip, and setting the PYTHONPATH, what further steps are need to access and run select.py? I also did chmod +x select.py. I also put the line !/usr/bin/env python3.9 on top of the file. I put a copy of the file into the bin directory (actually 2 different ones). Trying to run by select.py or ./select.py returns: bash: ./select.py: No such file or directory

I'd appreciate your help.

bigd4 commented 1 year ago

Maybe you can firstly run python -c "import pynep; print(pynep.__path__)" to ensure the pynep has been installed. If it is, you can cd example and run python plot_select_structure.py as shown in https://pynep.readthedocs.io/en/latest/auto_examples/plot_select_structure.html#sphx-glr-auto-examples-plot-select-structure-py

MES-physics commented 1 year ago

OK thanks, I found the understandable way for me to tun these scripts is to run them inside the python environment I set up for the program, and rename them from a .py to a .sh file, put my she/bang line on top, and it works.