Update LAMMPS to 2024.06.27

[jan-janssen]

Currently this fails with the following error message:

83.06 [Errno 28] No space left on device: '/opt/conda/lib/libomptarget.rtl.x86_64.so.18.1' -> '/opt/conda/lib/libomptarget.rtl.x86_64.so.18.1.c~'

[jan-janssen]

As long as we restrict mlip=2.0 we cannot upgrade to a more recent LAMMPS version.

#8 28.91 The following packages are incompatible
#8 28.91 ├─ lammps 2024.06.27 *openmpi* is installable with the potential options
#8 28.91 │  ├─ lammps 2024.06.27 would require
#8 28.91 │  │  └─ python >=3.10,<3.11.0a0 , which can be installed;
#8 28.91 │  ├─ lammps 2024.06.27 would require
#8 28.91 │  │  └─ mlip * mpi_openmpi_*, which can be installed;
#8 28.91 │  ├─ lammps 2024.06.27 would require
#8 28.91 │  │  └─ python >=3.12,<3.13.0a0 , which can be installed;
#8 28.91 │  ├─ lammps 2024.06.27 would require
#8 28.91 │  │  └─ python >=3.8,<3.9.0a0 , which can be installed;
#8 28.91 │  ├─ lammps 2024.06.27 would require
#8 28.91 │  │  └─ python >=3.9,<3.10.0a0 , which can be installed;
#8 28.91 │  └─ lammps 2024.06.27 would require
#8 28.91 │     └─ __cuda, which is missing on the system;
#8 28.91 └─ mlip 2.0**  is not installable because it conflicts with any installable versions

@raynol-dsouza and @pmrv If I remember correctly you two were testing mlip 2.0 and mlip 3.0 did you come to a conclusion? Can we update the cluster to mlip 3.0 ?

[raynol-dsouza]

@jan-janssen MLIP 3.0 in itself had no issues, but there was (and still is) an issue with the LAMMPS-MLIP-3 interface.

@pmrv commented on the issue which was already raised, but it hasn't been addressed yet.

[pmrv]

Upstream apparently fixed this, so updating should be fine now.

[jan-janssen]

@pmrv I updated the LAMMPS package and the mlip package. Can you test if the stress issue is resolved?

[jan-janssen]

We again run into the numba incompatibility error, as far as I remember pyxtal numba which requires an older numpy version compared to the latest LAMMPS release.