mmml doctor¶
Is this machine ready? (JAX, CHARMM, Packmol).
Usage¶
mmml doctor --help
Options¶
usage: mmml doctor [-h] [--json] [--require-gpu] [--mpi]
[--checkpoint CHECKPOINT] [--strict]
Check that this machine can run MMML (Python, JAX, CHARMM, Packmol).
Input & configuration:
--checkpoint CHECKPOINT
also validate an ML checkpoint
Execution:
--mpi also check OpenMPI / mpi4py wiring
Output & artifacts:
--json machine-readable report on stdout
Diagnostics & safety:
-h, --help show this help message and exit
--strict treat warnings as failures
Other options:
--require-gpu fail unless JAX sees a GPU