Provide library for LAMMPS quip pair_style

[jameskermode]

Possible ways to do this:

• link existing _quippy.so with LAMMPS instead of libquip.a
• add libquip.a to the Python wheels

[jameskermode]

done!

[dft-dutoit]

Hi James,

Apologies for asking perhaps a silly question. How should we go about linking the quippy-ase install to LAMMPS when compiling with either make or cmake?

Thanks

[jameskermode]

You should find a libquip.a suitable for linking to LAMMPS inside your quippy installation: you can find where this is with the quip-config command line tool provided.

[dft-dutoit]

Hi yes, I have found the libquip.a which is located in the site-packages/quippy. But when I run the quip-config tool from within the virtual environment, I get no readout. However, if I run whereis quip then I get the location of quip within the environment bin.

What response should I get from quip-config? and would this provide the QUIP_ARCH or QUIP_ROOT responses that should be entered into the Makefile.lammps?

Sorry for the trouble.

[jameskermode]

Try quip-config --help. From memory I think you need to supply an ldflags argument.

[dft-dutoit]

Ah okay, thanks for all the help. Where would I supply the ldflags argument? And is there any further editing to the Makefile.lammps in the lammps/lib/quip directory required?

[jameskermode]

I was wrong, it's --libs, e.g on my Mac I get:

$ quip-config --libs
-L/opt/homebrew/lib/python3.9/site-packages/quippy -lquip

These are the linker arguments you need to supply to LAMMPS for it to be able to link to QUIP. I'm not sufficiently familiar with the LAMMPS Makefile system to be able to tell you exactly where to put this.

[dft-dutoit]

Brilliant, thanks James I'll go and mess about with that and see what I get. I'll post back here if/when I figure out the installation steps so that others can use it too!