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pass-orca-mpi-option #100

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5d49636
pass-orca-mpi-option
Dec 19, 2024
9136146
format
Dec 19, 2024
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10 changes: 8 additions & 2 deletions bluephos/modules/dft_calculators.py
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Original file line number Diff line number Diff line change
Expand Up @@ -2,6 +2,7 @@
import multiprocessing
import os
import subprocess
import socket
from textwrap import dedent

from bluephos.modules.dft_extract import extract
Expand Down Expand Up @@ -112,9 +113,14 @@ def create_orca_input_files(temp_dir, xyz_value):

def run_orca_command(input_file, output_file, orca_path):
"""
Run the ORCA command and log outputs.
Run the ORCA command with MPI-related options and log outputs.
"""
command = [orca_path, input_file]
# Get the hostname and configure MPI options
task_host = socket.gethostname()
mpi_options = ["--host", task_host, "--oversubscribe"]

command = [orca_path, input_file, f'{" ".join(mpi_options)}']
print("Command to be executed:", " ".join(command))
with open(output_file, "w") as output:
result = subprocess.run(command, stdout=output, stderr=subprocess.PIPE, check=True, text=True)
if result.stderr: # Check if stderr is not empty
Expand Down
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