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import gmin_ as GMIN; No module named gmin_ #173
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I believe this example requires an external dependency. The Fortran package GMIN has to be compiled into a library that pele can import. I really can't remember how that works, or if it's still possible. There are some vague instructions in pele/potentials/gminpotential.py if you want to dig further. Perhaps @jdf43 knows more. Do the other pele examples work for you? |
Actually, I cannot run the examples which evolves in I also installed GMIN based on the user guide. But, the python script still returns |
@jdf43 , @farrelljd , do you remember if gminpotential was an experiment that we abandoned, or if it was properly used and supported? Is that the recommended way to use tip4p? @JaniceLC , did you compile GMIN with the flag "WITH_PYTHON" enabled? I guess it should output some library called gmin_ which you would then copy to this folder, or add to your python path somehow. Sorry I can't be more precise, it's been ages since I've tried this. |
Thanks for your quick reply. I tried to compile GMIN with "WITH_PYTHON" enabled, but it failed with My environment: Many thanks again! |
Hi,
I was trying to use the TIP4P water system provided the sample code provided in playground/gmin_tip4p/tip4p_system.py.
But, the following error is returned
I am wondering what I should do next. And how could I install
gmin_ module
?Thanks very much for providing such a wonderful package! Thanks for your help!!
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