Dear all, I am trying to use a package fitSNAP, that uses LAMMPS interfaced with python. While running the code I am getting an error : RuntimeError: This interpreter is not compatible with python-based mliap for LAMMPS. I thought mliap package might be missing, but it is present in the installed packages list, and mliap is present in pair_style list . I went to the examples in /examples/miliap and was able to run them. I was able to run /examples/python/in.python. But the code fails when i try to run the fitSNAP package. My python version in 3.6+. Can I please get some assistance in solving this ?
Two comments:
a) this is an error from FitSNAP and not LAMMPS so you should primarily consult with the FitSNAP developers if you need further guidance and not ask in a LAMMPS forum.
b) from the error trace it seems that you unable the import the required “mliappy” component. that usually is an indication that you didn’t compile all of the optional features of the MP-IAP package; usually this means, that you didn’t compile the component requiring cythonize: 3.7. Packages with extra build options — LAMMPS documentation
Hi, can it checked what is the present status of MLIAP_ENABLE_PYTHON ? Is it Yes/No ? Because i think i had compiled this feature.
I cannot read minds - neither of people nor of computers - so it is extremely difficult for me to make a specific assessment of whether you were successful in compiling this feature from remote or whether you are using the python module and shared library that was compiled. It is very easy to make mistakes somewhere and there are regularly cases where people insist they did everything correctly, which then turn out to be incorrect.
To check if the mliappy component is usable from the LAMMPS side, you should be running the “pytorch” examples in the examples/mliap/ folder. Please see the README file for details.
Hi, thanks for your assistance. I could run the pytorch example, so i guess mliappy is working from the LAMMPS side. So i think what’s left to be done is to check with fitSNAP developers, and also whether I am using the correct compilation of shared libraries.