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rohskopf / modecode

Massively parallel vibrational mode calculator.
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Using DeepMD lammps with ModeCode #16

Open ZhihaoXu0313 opened 7 months ago

ZhihaoXu0313 commented 7 months ago

Hi,

I have a question about installing ModeCode with deepmd lammps. In the Makefile, we're supposed to assign LAMMPSLIB and LAMMPSDIR, while if I build the deepmd by conda packages, which is to only distribute scripts and binary files, I won't find the source code. Can I still use this with ModeCode?

Best, ZH

rohskopf commented 7 months ago

If deepmd is effectively a pairstyle, you can just compile a lammps dynamic library with that pairstyle. I am not sure how to interface that with conda at the moment.

ZhihaoXu0313 commented 7 months ago

Thanks a lot! I'll have a try. I'm just a little bit confused by the information in your Makefile.

rohskopf commented 7 months ago

I think a more modern way of doing this is creating a LAMMPS build directory somewhere, compiling with CMake, then using that build directory for LAMMPSDIR and LAMMPSLIB.