import gmin_ as GMIN; No module named gmin_

[JaniceLC]

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]

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]

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]

@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.

[JaniceLC]

@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
*** 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 only main.F90 is available, no main.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 to pgf90?)

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!