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import gmin_ as GMIN; No module named gmin_ #173

Open JaniceLC opened 4 years ago

JaniceLC commented 4 years ago

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

---->  import gmin_ as GMIN
ImportError: No module named gmin_

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!!

js850 commented 4 years ago

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?

JaniceLC commented 4 years ago

Actually, I cannot run the examples which evolves in gminpotential due to the problem stated above.

I also installed GMIN based on the user guide. But, the python script still returns No module named gmin_.

js850 commented 4 years ago

@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 "WITHPYTHON" 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.

JaniceLC commented 4 years ago

@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 "WITHPYTHON" 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 "WITHPYTHON" enabled, but it failed with ` *** No rule to make target '~/wales/GMIN/source/main.F', needed by 'pygmin.F'. Stop. CMakeFiles/Makefile2:70: recipe for target 'CMakeFiles/gmin.dir/all' failed I then checked the source directory and found onlymain.F90is available, nomain.F. Don't know how to proceed as GMIN's documentations are really limited, do you happen to have any suggestions? (maybe I should swich topgf90`?)

My environment: cmake version 3.10.2 GNU Fortran (Ubuntu 7.5.0-3ubuntu1~18.04) 7.5.0 libboost-dev: Version: 1.65.1.0ubuntu1

Many thanks again!