Created mcnprun.py to run MCNP from a python script by giving it a in…

…out file as an argument

src/mcnptools/mcnprun.py

@@ -0,0 +1,185 @@
+"""
+Run MCNP through Python using the package subprocess.
+Code modifed from https://gist.github.com/abnowack
+"""
+import numpy as np
+import subprocess
+import tempfile
+import shutil
+from contextlib import contextmanager
+import os
+from pathlib import Path
+
+def set_mcnp_environment(DATAPATH, ISCDATA, MCNPPATH, force=False):
+
+    if force or 'DATAPATH' not in os.environ:
+        os.environ['DATAPATH'] = DATAPATH
+
+    if force or 'ISCDATA' not in os.environ:
+        os.environ['ISCDATA'] = ISCDATA
+
+    if force or 'MCNPPATH' not in os.environ:
+        os.environ['MCNPPATH'] = MCNPPATH
+        os.environ['PATH'] += os.pathsep + str(os.environ['MCNPPATH'])
+
+def create_directory(directory):
+    """
+    If directory already exists, append 1 to the name and create a new one.
+    If directory does not exist, create it.
+    
+    Parameters:
+    directory (Path object): Directory path to check/create.
+    """
+    if directory.exists():
+        print(f"Directory '{directory}' already exists.")
+        new_name = directory.name + f"-{np.random.randint(0,999)}"
+        new_dir = directory.parent / new_name
+        new_dir.mkdir()
+        print(f"Directory '{new_dir}' created successfully.")
+    else:
+        new_dir = directory
+        new_dir.mkdir()
+        print(f"Directory '{new_dir}' created successfully.")
+    return new_dir
+
+def clean_directory(clean_dir):
+    shutil.rmtree(clean_dir)
+
+
+DATAPATH=r'C:\MCNP62\MCNP_DATA'
+ISCDATA=r'C:\MCNP62\MCNP_CODE\MCNP620\Utilities\ISC\data'
+MCNPPATH=r'C:\MCNP62\MCNP_CODE\bin'
+
+set_mcnp_environment(DATAPATH, ISCDATA, MCNPPATH)
+
+input_file = "C:/Users/mayll/Documents/MCNP-tools/examples/Data/proton-dist.i"
+# test_dir = "C:/Users/mayll/Documents/MCNP-tools/test-delete"
+
+# args = f"i={input_file} o=testout.o"
+
+#run = subprocess.run("mcnp6.exe " + args, shell=True, cwd=test_dir, capture_output=True)
+#print(run)
+
+def run_mcnp(input_file, out_dir=None, out_name=None, cores=1, clean=False):
+    """
+    Python interface for running MCNP
+
+    Parameters
+    ----------
+    input_file : string
+        Input file full path.
+    out_dir : string, optional.
+        Directory where output files will be saved. The default is None
+        (will be saved to the same directory as the input file)
+    out_name : string, optional.
+        Output file name. The default is None
+        (will be saved with the same name as the input file)
+    cores : int, optional
+        Number of threads used (not available for all particle types). The default is 1.
+    clean : bool, optional
+        Delete secondary output files. The default is False.
+
+    Returns
+    -------
+    Dictionary with information about the run.
+    """
+    input_file = Path(input_file)
+    if out_dir is None:
+        out_dir = input_file.parent / "test-folder"
+        new_out_dir = create_directory(out_dir)
+    else:
+        new_out_dir = Path(out_dir)
+    if out_name is None:
+        new_name = input_file.name
+    else:
+        new_name = out_name
+    if cores <= 2:
+        args = f"i={input_file} o={new_name}.o"
+    else:
+        args = f"i={input_file} o={new_name}.o tasks {cores}"
+
+
+    args = f"i={input_file} o={new_name}.o"
+    run = subprocess.run("mcnp6.exe " + args, shell=True, cwd=new_out_dir, capture_output=True)
+    return run
+
+out_dir = "C:/Users/mayll/Documents/MCNP-tools/examples/Data/test-folder"
+run = run_mcnp(input_file=input_file)    
+
+# @contextmanager
+# def run_mcnp(card, extra_args=None, params=None, cores=1, clean=True):
+#     """ Python interface for running MCNP programs.
+#     Parameters
+#     ----------
+#     card : str
+#         MCNP input card, can contain variable expressions using str.format(params)
+#     extra_args: dict
+#         Dictionary of additional arguments for MCNP, eg `mcnp $KEY=$VALUE`
+#     params : dict, optional
+#         Values to apply on MCNP input card
+#     cores : int
+#         Number of CPU cores for MCNP to run on
+#     clean : bool
+#         Clean the temporary output directory
+#     Returns
+#     -------
+#     run : subprocess.CompletedProcess
+#         Contains successful run information
+#     output_dir : file directory
+#         Temporary output directory containing MCNP results
+#     """
+#     if params:
+#         card = card.format(**params)
+
+#     args = []
+#     if extra_args:
+#         for (arg, val) in extra_args:
+#                 args.append('{}={}'.format(arg, val))
+
+#     args.append('tasks {}'.format(cores))
+
+#     # create temp folder
+#     output_dir = tempfile.mkdtemp()
+#     with open(output_dir + '\\input.i', 'w') as f:
+#         f.write(card)
+
+#     args.append('i=input.i')
+
+#     # mcnp doesn't use errorcodes or stderr, so Popen doesnt add features
+#     # stick with simpler check_output and parse stdout
+#     run = subprocess.run(['mcnp6.exe'] + args, shell=True, cwd=output_dir, capture_output=True)
+
+#     # check for errors in stdout
+#     stdout_str = str(run.stdout)
+#     if 'bad trouble' in stdout_str or 'fatal error' in stdout_str:
+#         print('Error in MCNP outout')
+#         print(run.args)
+#         print(run.stdout)
+#         status = False
+#     else:
+#         status = True
+
+#     try:
+#         yield (run, output_dir)
+#     finally:
+#         if clean:
+#             print(output_dir)
+#             clean_directory(output_dir)
+
+# if __name__ == '__main__':
+#   DATAPATH=r'C:\MCNP62\MCNP_DATA'
+#   ISCDATA=r'C:\MCNP62\MCNP_CODE\MCNP620\Utilities\ISC\data'
+#   MCNPPATH=r'C:\MCNP62\MCNP_CODE\bin'
+
+#   set_mcnp_environment(DATAPATH, ISCDATA, MCNPPATH)
+
+
+#   input_card = \
+#   r"""PUT YOUR MCNP INPUT CARD HERE
+#   IT CAN HAVE {} for formatting the card with values filled in by params arg in run_mcnp
+#   """
+
+#   # use run_mcnp in the following way as a context manager
+#   with run_mcnp(input_card, cores=4, clean=False) as (run, out_dir): 
+#   print(run.stdout)
+#   print(out_dir)