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patch os.environ to allow run_length_control to import custom modules
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Lines changed: 7 additions & 1 deletion

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test_driver/helper_functions.py

Lines changed: 7 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -110,7 +110,13 @@ def run_lammps(modelname: str, temperature_K: float, pressure_bar: float, timest
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+ f" -log {log_filename}"
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+ f" -in {os.path.join(output_dir, 'npt.lammps')}")
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subprocess.run(command, check=True, shell=True)
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patched_env = os.environ.copy()
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if "PYTHONPATH" in patched_env:
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patched_env["PYTHONPATH"] = f"{output_dir}{os.pathsep}{patched_env['PYTHONPATH']}"
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else:
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patched_env["PYTHONPATH"] = output_dir
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subprocess.run(command, check=True, shell=True, env=patched_env)
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if equilibration_plots:
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plot_property_from_lammps_log(f"{output_dir}/{log_filename}",

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