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Slurm support #123

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Slurm support #123

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d1da946
add minimal config for slurm support on OLCF CADES Baseline
Dec 17, 2025
0479d71
slurm hostfile path fix
Dec 17, 2025
68459f3
add walltime to slurm config
Dec 17, 2025
2fafc05
fix hostnames for baseline
Dec 17, 2025
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12 changes: 12 additions & 0 deletions python/solid_dmft/dft_managers/mpi_helpers.py
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Original file line number Diff line number Diff line change
Expand Up @@ -59,6 +59,9 @@ def create_hostfile(number_cores, cluster_name):
return None

hostnames = mpi.world.gather(socket.gethostname(), root=0)
if cluster_name == 'slurm':
slurm_hostnames = [hostname.split('.')[0] for hostname in hostnames] # TODO: please find a better solution
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@the-hampel the-hampel Dec 18, 2025

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can you enlighten me why this extra part is necessary in this case?

hostnames = slurm_hostnames
if mpi.is_master_node():
# create hostfile based on first number_cores ranks
hosts = defaultdict(int)
Expand All @@ -68,6 +71,7 @@ def create_hostfile(number_cores, cluster_name):
mask_hostfile = {'openmpi': '{} slots={}', # OpenMPI format
'openmpi-intra': '{} slots={}', # OpenMPI format
'mpich': '{}:{}', # MPICH format
'slurm': '{}', # SLURM format
}[cluster_name]

hostfile = 'dft.hostfile'
Expand Down Expand Up @@ -148,6 +152,14 @@ def get_mpi_arguments(mpi_profile, mpi_exe, number_cores, dft_exe, hostfile):
return [mpi_exe, '-launcher', 'ssh', '-hostfile', hostfile,
'-np', str(number_cores), '-envlist', 'PATH'] + shlex.split(dft_exe)

if mpi_profile == 'slurm':
return [
mpi_exe, '-n', str(number_cores), '--export=PATH',
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@the-hampel the-hampel Dec 18, 2025

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should we enforce here that mpi_exe is 'srun' ?

'-N', os.getenv("SLURM_JOB_NUM_NODES"), '-A', os.getenv("SLURM_JOB_ACCOUNT"),
'-p', os.getenv("SLURM_JOB_PARTITION"), '-t', '05:00', #TODO: decide way to get time limit
'-w', f"./{hostfile}",
] + shlex.split(dft_exe)

return None


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2 changes: 1 addition & 1 deletion python/solid_dmft/io_tools/verify_input_params.py
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Expand Up @@ -72,7 +72,7 @@ def _verify_input_params_dft(params: FullConfig) -> None:
if params['dft']['dft_code'] not in ('vasp', 'qe', None):
raise ValueError(f'Invalid "dft.dft_code" = {params["dft"]["dft_code"]}.')

if params['dft']['mpi_env'] not in ('default', 'openmpi', 'openmpi-intra', 'mpich'):
if params['dft']['mpi_env'] not in ('default', 'openmpi', 'openmpi-intra', 'mpich', 'slurm'):
raise ValueError(f'Invalid "dft.mpi_env" = {params["dft"]["mpi_env"]}.')

if params['dft']['projector_type'] not in ('w90', 'plo'):
Expand Down