FENDL-3.2b Retrofitting

src/DataLib/fendl32B_retrofit/GROUPR/groupr.py

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+import groupr_tools as grpt
+import pandas as pd
+
+# Call TENDL download function by user CLI input
+element = input('Select element: ')
+A = input('Select mass number: A = ')
+endf_path = grpt.tendl_download(element, A, 'endf')
+pendf_path = grpt.tendl_download(element, A, 'pendf')
+print(f'ENDF file can be found at ./{endf_path}')
+print(f'PENDF file can be found at ./{pendf_path}')
+
+# Extract necessary MT and MAT data from the ENDF file
+matb, MTs = grpt.endf_specs(endf_path)
+
+# Write out the GROUPR input file
+mt_table = pd.read_csv('./mt_table.csv')
+card_deck = grpt.groupr_input(matb, MTs, element, A, mt_table)
+
+# Run NJOY
+grpt.run_njoy(endf_path, pendf_path, card_deck, element, A)

src/DataLib/fendl32B_retrofit/GROUPR/groupr_tools.py

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+# Import packages
+import ENDFtk
+import urllib
+import subprocess
+
+# List of elements in the Periodic Table
+elements = [
+    'H', 'He', 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne',
+    'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'Ar', 'K', 'Ca',
+    'Sc', 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn',
+    'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', 'Y', 'Zr',
+    'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn',
+    'Sb', 'Te', 'I', 'Xe', 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd',
+    'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb',
+    'Lu', 'Hf', 'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg',
+    'Tl', 'Pb', 'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ac', 'Th',
+    'Pa', 'U', 'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf', 'Es', 'Fm',
+    'Md', 'No', 'Lr', 'Rf', 'Db', 'Sg', 'Bh', 'Hs', 'Mt', 'Ds',
+    'Rg', 'Cn', 'Nh', 'Fl', 'Mc', 'Lv', 'Ts', 'Og'
+]
+
+# Define a function to download the .tendl file given specific user inputs to for element and mass number
+def tendl_download(element, A, filetype, save_path = None):
+    # Ensure that A is properly formatted
+    A = str(A).zfill(3 + ('m' in A))
+
+    # Define general URL format for files in the TENDL database
+    tendl_gen_url = 'https://tendl.web.psi.ch/tendl_2017/neutron_file/'
+
+    # Create a dictionary to generalize formatting for both ENDF and PENDF files
+    file_handling = {'endf' : {'ext': 'tendl', 'tape_num': 20},
+                     'pendf' : {'ext': 'pendf', 'tape_num': 21}}
+
+    # Construct the filetype and isotope specific URL
+    isotope_component = f'{element}/{element}{A}/lib/endf/n-{element}{A}.'
+    ext = file_handling[filetype.lower()]['ext']
+    download_url = tendl_gen_url + isotope_component + ext
+
+    # Define a save path for the file if there is not one already specified
+    if save_path is None:
+        save_path = f'tape{file_handling[filetype.lower()]["tape_num"]}'
+
+    # Check if the file exists
+    try:
+        urllib.request.urlopen(download_url)
+    except urllib.error.URLError as e:
+        file_not_found_code = 404
+        if str(file_not_found_code) in str(e):
+            raise FileNotFoundError()
+
+    # Download the file using urllib
+    with urllib.request.urlopen(download_url) as f:
+        temp_file = f.read().decode('utf-8')
+
+    # Write out the file to the save_path
+    with open(save_path, 'w') as f:
+        f.write(temp_file)
+
+    return save_path
+
+# Define a function to extract MT and MAT data from an ENDF file
+def endf_specs(endf_path):
+    # Read in ENDF tape using ENDFtk
+    tape = ENDFtk.tree.Tape.from_file(endf_path)
+
+    # Determine the material ID
+    mat_ids = tape.material_numbers
+    matb = mat_ids[0]
+
+    # Set MF for cross sections
+    xs_MF = 3
+
+    # Extract out the file
+    file = tape.material(matb).file(xs_MF).parse()
+
+    # Extract the MT numbers that are present in the file
+    MTs = [MT.MT for MT in file.sections.to_list()]
+
+    return matb, MTs
+
+# Define a function to format GROUPR input cards
+def format_card(card_name, card_content, MTs):
+    card_str = ''
+    gen_str = ' ' + ' '.join(map(str, card_content))
+    if card_name == 9:
+        card_str = ' ' + '/\n '.join(card_content) + '/\n'
+    elif card_name == 4:
+        card_str += gen_str + '\n'
+    else:
+        card_str += gen_str + '/\n'
+    return card_str
+
+# Define a function to create the GROUPR input file
+def groupr_input_file_format(matb, MTs, element, A, mt_table):
+
+    cards = {}
+
+    # Set Card 1
+    nendf = 20 # unit for endf tape
+    npend = 21 # unit for pendf tape
+    ngout1 = 0 # unit for input gout tape (default=0)
+    ngout2 = 31 # unit for output gout tape (default=0)
+
+    cards[1] = [nendf, npend, ngout1, ngout2]
+
+    # Set Card 2
+    # matb -- (already defined) -- material to be processed
+    ign = 17 # neutron group structure option
+    igg = 0 # gamma group structure option
+    iwt = 11 # weight function option
+    lord = 0 # Legendgre order
+    ntemp = 1 # number of temperatures (default = 1)
+    nsigz = 1 # number of sigma zeroes (default = 1)
+    iprint = 1 # long print option (0/1=minimum/maximum) -- (default=1)
+    ismooth = 1 # swith on/off smoother operation (1/0, default=1=on)
+
+    cards[2] = [matb, ign, igg, iwt, lord, ntemp, nsigz, iprint]
+
+    # Set Card 3
+    Z = str(elements.index(element) + 1).zfill(2)
+    title = f'"{Z}-{element}-{A} for TENDL 2017"'
+    cards[3] = [title]
+
+    # Set Card 4
+    temp = 293.16 # temperature in Kelvin
+    cards[4] = [temp]
+
+    # Set Card 5
+    sigz = 0 # sigma zero values (including infinity)
+    cards[5] = [sigz]
+
+    # Set Card 9
+    mfd = 3 # file to be processed
+    mtd = MTs # sections to be processed
+    cards[9] = []
+    for mt in MTs:
+        mtname = mt_table[mt_table['MT'] == mt]['Reaction'].values[0] # description of section to be processed
+        card9_line = f'{mfd} {mt} "{mtname}"'
+        cards[9].append(card9_line)
+
+    # Set Card 10
+    matd = 0 # next mat number to be processed
+    cards[10] = [matd]
+
+    return cards
+
+# Define a function to write out the GROUPR input file
+def groupr_input_file_writer(cards, MTs):
+    # Write the input deck to the groupr.inp file
+    with open('groupr.inp', 'w') as f:
+        f.write('groupr\n')
+        max_card_index = 10
+        for i in range(max_card_index + 1):
+            try:
+                f.write(format_card(i, cards[i], MTs))
+            except KeyError:
+                continue
+        f.write(' 0/\nstop')
+
+# Define a function to execute NJOY bash script
+def run_njoy(cards, element, A):
+    # Define the input files
+    INPUT = 'groupr.inp'
+    OUTPUT = 'groupr.out'
+
+    # Run NJOY
+    result = subprocess.run(['njoy'], input=open(INPUT).read(), text=  True, capture_output=True)
+    with open(OUTPUT, 'w') as output_file:
+        output_file.write(result.stdout)
+
+    # If the run is successful, print out the output and make a copy of the file as a .GENDF file
+    if result.stderr == '':
+        output = subprocess.run(['cat', 'output'], capture_output=True, text = True)
+        title = cards[3][0][1:-1]
+        title_index = output.stdout.find(title)
+        print(output.stdout[:title_index + len(title)])
+
+        gendf_path = f'tendl_2017_{element}{A}.gendf'
+        subprocess.run(['cp', 'tape31', gendf_path])
+        return gendf_path

src/DataLib/fendl32B_retrofit/fendl3_gendf.py

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+import ENDFtk
+import gendf_tools as GENDFtk
+import pandas as pd
+import sys
+import subprocess
+
+# Load MT table
+# Data for MT table collected from 
+# https://www.oecd-nea.org/dbdata/data/manual-endf/endf102_MT.pdf
+mt_table = pd.read_csv('mt_table.csv')
+
+# Set user parameters
+print('Input GENDF file or download from FENDL 3.2b')
+usr_selection = input('For local input, type I. For download, type D. (I, D): ')
+if usr_selection == 'I':
+    gendf_path = input('Type in path of GENDF file: ')
+    pKZA = GENDFtk.gendf_pkza_extract(gendf_path)
+elif usr_selection == 'D':
+    element = input('Select target element: ')
+    A = input('Select mass number (A): ')
+    # Check isomeric state
+    if 'm' not in A:
+        gendf_path, pKZA = GENDFtk.gendf_download(element, A)
+    else:
+        # Use NJOY GROUPR to convert the isomer's TENDL 2017 data to a GENDF file
+        sys.path.append('./GROUPR')
+        import groupr_tools as GRPRtk
+
+        # Download ENDF and PENDF files for the isomer
+        endf_path = GRPRtk.tendl_download(element, A, 'endf')
+        pendf_path = GRPRtk.tendl_download(element, A, 'pendf')
+
+        # Extract necessary MT and MAT data from the ENDF file
+        matb, MTs = GRPRtk.endf_specs(endf_path)
+
+        # Write out the GROUPR input file
+        card_deck = GRPRtk.groupr_input_file_format(matb, MTs, element, A, mt_table)
+        GRPRtk.groupr_input_file_writer(card_deck, MTs)
+
+        # Run NJOY with GROUPR to create a GENDF file for the isomer
+        gendf_path = GRPRtk.run_njoy(card_deck, element, A)
+
+        # Save pKZA value
+        pKZA = GENDFtk.gendf_pkza_extract(gendf_path, M = 1)
+
+        # Clean up repository from unnecessary intermediate files from GROUPR run
+        groupr_files = ['groupr.inp', 'groupr.out', 'run_njoy.sh', 'tape20',  
+                        'tape21', 'tape31', f'fendl3_{element}{A[:-1]}']
+        for file in groupr_files:
+            subprocess.run(['rm', file])
+
+print(f"GENDF file path: {gendf_path}")
+print(f"Parent KZA (pKZA): {pKZA}")
+
+# Read in data with ENDFtk
+tape = ENDFtk.tree.Tape.from_file(gendf_path)
+mat_ids = tape.material_numbers
+mat = mat_ids[0]
+xs_MF = 3
+file = tape.material(mat).file(xs_MF)
+
+# Extract MT values
+MTs = []
+for i in range(1000):
+    with GENDFtk.suppress_output():
+        try:
+            file.section(i)
+            MTs.append(i)
+        except:
+            continue
+
+# Initialize lists
+cross_sections_by_MT = []
+emitted_particles_list = []
+dKZAs = []
+
+# Extract data for each MT
+for MT in MTs:
+    try:
+        sigma_list = GENDFtk.extract_cross_sections(file, MT)
+        if not sigma_list:
+            continue
+        dKZA, emitted_particles = GENDFtk.reaction_calculator(MT, mt_table, pKZA)
+        if dKZA is None:
+            continue
+        cross_sections_by_MT.append(sigma_list)
+        dKZAs.append(dKZA)
+        emitted_particles_list.append(emitted_particles)
+    except Exception as e:
+        print(f"Error processing MT {MT}: {e}")
+        continue
+
+# Store data in a Pandas DataFrame
+gendf_data = pd.DataFrame({
+    'Parent KZA': [pKZA] * len(dKZAs),
+    'Daughter KZA': dKZAs,
+    'Emitted Particles': emitted_particles_list,
+    'Cross Sections': cross_sections_by_MT
+})
+
+# Save to CSV
+gendf_data.to_csv('gendf_data.csv', index=False)
+print("Saved gendf_data.csv")
+print(gendf_data.head())