Issues with newer LAMMPS

[ExpHP]

While trying to update the building from source guide, I tried building my own copy of LAMMPS and ran into a number of issues:

• The use of the ptr argument to lammps_open is deprecated; the function now returns a pointer.
  • Unfortunately this makes it unclear how to fix lammps_open, which we need to define ourselves to avoid incompatibilities with how rsmpi defines MPI_Comm.
    • Thankfully, the current signature void(*) (int, **char, MPI_Comm, **void) is loosely ABI-compatible with the old signature void (int, **char, MPI_Comm, **void) in most modern calling conventions.
    • ...unfortunately I'm getting a segfault when I try to test with this.
    • There is still no update to mpi-sys
• -DBUILD_LIB=on is no longer required`
• Many packages were renamed or split up.
  • Here's the documented list as of 2022-03-07:
    Details

    ADIOS ASPHERE ATC AWPMD BOCS BODY BROWNIAN CG-DNA CG-SDK CLASS2 COLLOID COLVARS COMPRESS CORESHELL DIELECTRIC DIFFRACTION DIPOLE DPD-BASIC DPD-MESO DPD-REACT DPD-SMOOTH DRUDE EFF EXTRA-COMPUTE EXTRA-DUMP EXTRA-FIX EXTRA-MOLECULE EXTRA-PAIR FEP GPU GRANULAR H5MD INTEL INTERLAYER KIM KOKKOS KSPACE LATBOLTZ LATTE MACHDYN MANIFOLD MANYBODY MC MDI MEAM MESONT MESSAGE MGPT MISC ML-HDNNP ML-IAP ML-PACE ML-QUIP ML-RANN ML-SNAP MOFFF MOLECULE MOLFILE MPIIO MSCG NETCDF OPENMP OPT ORIENT PERI PHONON PLUGIN PLUMED POEMS PTM PYTHON QEQ QMMM QTB REACTION REAXFF REPLICA RIGID SCAFACOS SHOCK SMTBQ SPH SPIN SRD TALLY UEF VORONOI VTK YAFF
• Virtually any update related to any of this is going to require adding CI Testing on a matrix of MPI/no-MPI, system/build, and a small number of "tested" lammps versions, because it's beyond the point where I have the bandwidth to test all of this.