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nectaire
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nectaire
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#!/usr/bin/python
"""
Abeille Monte Carlo Code
Copyright 2019-2023, Hunter Belanger
This file is part of the Abeille Monte Carlo code (Abeille).
Abeille is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
Abeille is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with Abeille. If not, see <https://www.gnu.org/licenses/>.
"""
import tempfile
import shutil
import os
import zipfile
import tarfile
import subprocess
from urllib.parse import urlparse
from urllib.request import urlopen
from pathlib import Path
import hashlib
from multiprocessing import Pool, cpu_count
import argparse
import ENDFtk
import pyPapillonNDL as pndl
_BLOCK_SIZE = 16384
__ELEMENT_SYMBOLS = ["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"]
_FRENDY_TSL_INPT = """
ace_file_generation_thermal_scatter_mode
nucl_file_name {ENDF}
nucl_file_name_tsl {TSL}
temp {TEMP}
equi_probable_angle_no {NANGLES}
suffix_id {SUFFIX}
thermal_za_id_name {ZAID}
ace_label_data \"{COMMENT}\"
ace_file_name {ACE}
ace_dir_file_name {DIR}\n
"""
_FRENDY_FG_INPT = """
ace_file_generation_fast_mode
nucl_file_name {ENDF}
temp {TEMP}
suffix_id {SUFFIX}
ace_label_data \"{COMMENT}\"
ace_file_name {ACE}
ace_dir_file_name {DIR}\n
"""
_NJOY_FG_INPT_NO_ACER = """
reconr /
20 21 /
'' /
{MAT} /
0.001 / reconstruction tollerance
0 /
broadr /
20 21 22 /
{MAT} {NTMPS} /
0.001 / thinning tolerance
{TEMPS} / list of all temps (NTMPS in total)
0 /
heatr /
20 22 23 /
{MAT} 4 0 0 1 / last val is 0 for transport photons, 1 for localy deposited photons
302 318 402 444 /
purr /
20 23 24 /
{MAT} {NTMPS} 1 20 200 /
{TEMPS} /
1.e10 /
0 /
stop /
"""
_NJOY_FG_INPT_ACER = """
acer /
20 24 0 25 26 / second to last is ace, last is xsdir
1 0 1 .{SUFFIX} /
'{COMMENT}' /
{MAT} {TEMP} /
1 1 {ISMOOTH} /
/
stop /
"""
def test_ace_files():
neutron_dir = os.path.join("data", "neutron_dir")
tsl_dir = os.path.join("data", "tsl_dir")
bad_ace_files = []
elements = os.listdir(neutron_dir)
for elem in elements:
elem_dir = os.path.join(neutron_dir, elem)
if os.path.isdir(elem_dir):
isotopes = os.listdir(elem_dir)
for iso in isotopes:
iso_dir = os.path.join(elem_dir, iso)
if os.path.isdir(iso_dir):
ace_files = os.listdir(iso_dir)
for fl in ace_files:
ace_file = os.path.join(iso_dir, fl)
# Try to read with Papillon
try:
ace = pndl.ACE(ace_file)
nuc = pndl.STNeutron(ace)
except:
bad_ace_files.append(ace_file)
if len(bad_ace_files) > 0:
print("Bad ACE Files:")
for bad_file in bad_ace_files:
print(bad_file)
# This method comes from the openmc-dev/data repo in utils.py (modified)
def download(page, checksum=None, output_path=None):
"""Download file from a URL
Parameters
----------
page : str
URL from which to download
checksum : str or None
MD5 checksum to check against
output_path : str or Path
Specifies a location to save the downloaded file
Returns
-------
local_path : pathlib.Path
Name of file written locally
"""
with urlopen(page) as response:
# Get file size from header
file_size = response.length
local_path = Path(Path(urlparse(page).path).name)
if output_path is not None:
Path(output_path).mkdir(parents=True, exist_ok=True)
local_path = output_path / local_path
# Check if file already downloaded
if local_path.is_file():
if local_path.stat().st_size == file_size:
print('Skipping {}, already downloaded'.format(local_path))
return local_path
# Copy file to disk in chunks
print('Downloading {}... '.format(local_path), end='')
downloaded = 0
with open(local_path, 'wb') as fh:
while True:
chunk = response.read(_BLOCK_SIZE)
if not chunk:
break
fh.write(chunk)
downloaded += len(chunk)
status = '{:10} [{:3.2f}%]'.format(downloaded, downloaded * 100. / file_size)
print(status + '\b'*len(status), end='', flush=True)
print('')
if checksum is not None:
downloadsum = hashlib.md5(open(local_path, 'rb').read()).hexdigest()
if downloadsum != checksum:
raise OSError("MD5 checksum for {} does not match.".format(local_path))
return local_path
def process_free_gas_njoy(data_dir: str, elem_symb: str, nuc_symb: str, nuclide: dict, lib: str):
# First, get the working directory
orig_working_dir = os.getcwd()
# Get the full path to endf file
endf_fname = os.path.join(orig_working_dir, 'neutrons', nuclide['file'])
# Move to temp directory
tempdirpath = tempfile.mkdtemp()
os.chdir(tempdirpath)
# Copy initial ENDF to tape20 in local temp dir
shutil.copy(endf_fname, "tape20")
# Get MAT number from ENDFtk
tape = ENDFtk.tree.Tape.from_file(endf_fname)
mat = tape.material_numbers[0]
ntemps = len(nuclide["temperatures"])
temps_str = ""
for T in nuclide["temperatures"]:
temps_str += "{:.1f} ".format(T)
#--------------------
# RUN NJOY 1
inpt_str = _NJOY_FG_INPT_NO_ACER.format(MAT=mat, NTMPS=ntemps, TEMPS=temps_str)
res = subprocess.run(['njoy'], stdout=subprocess.DEVNULL, input=inpt_str, text=True)
if res.returncode != 0:
print("Could not process {} at {}K.".format(endf_fname, T))
# END RUN NJOY 1
#--------------------
# Now run frendy_fast for all temps
for T in nuclide["temperatures"]:
print("Processing {S} at {TEMP:.1f}".format(S=nuc_symb, TEMP=T))
simple_ace_fname = os.path.join(data_dir, 'neutron_dir', elem_symb, nuc_symb, nuc_symb+".{:.1f}.ace".format(T))
acefname = os.path.join(orig_working_dir, simple_ace_fname)
comments = "{NUC} from {LIB} at {TEMP}K.".format(NUC=nuc_symb, LIB=lib, TEMP=T)
#--------------------
# RUN NJOY 2
inpt_str = _NJOY_FG_INPT_ACER.format(MAT=mat, TEMP=T, SUFFIX='00', COMMENT=comments, ISMOOTH=0)
res = subprocess.run(['njoy'], stdout=subprocess.DEVNULL, input=inpt_str, text=True)
if res.returncode != 0:
print("Could not process {} at {}K.".format(endf_fname, T))
# END RUN NJOY 2
#--------------------
# Copy ACE tape to acefname
if os.path.exists('tape25'):
shutil.copy('tape25', acefname)
# Move back
os.chdir(orig_working_dir)
shutil.rmtree(tempdirpath)
def process_free_gas_frendy(data_dir: str, elem_symb: str, nuc_symb: str, nuclide: dict, lib: str):
# First, get the working directory
orig_working_dir = os.getcwd()
# Get the full path to endf file
endf_fname = os.path.join(orig_working_dir, 'neutrons', nuclide['file'])
# Move to temp directory
tempdirpath = tempfile.mkdtemp()
os.chdir(tempdirpath)
# Now run frendy_fast for all temps
for T in nuclide["temperatures"]:
print("Processing {S} at {TEMP:.1f}".format(S=nuc_symb, TEMP=T))
simple_ace_fname = os.path.join(data_dir, 'neutron_dir', elem_symb, nuc_symb, nuc_symb+".{:.1f}.ace".format(T))
acefname = os.path.join(orig_working_dir, simple_ace_fname)
xsdirfname = os.path.join(orig_working_dir, data_dir, 'neutron_dir', elem_symb, nuc_symb, 'xsdir')
comments = "{NUC} from {LIB} at {TEMP}K.".format(NUC=nuc_symb, LIB=lib, TEMP=T)
#--------------------
# RUN FRENDY
frndy_inpt = open("frendy_input", 'w')
inpt_str = _FRENDY_FG_INPT.format(ENDF=endf_fname, TEMP=T, SUFFIX='.00', COMMENT=comments, ACE=acefname, DIR=xsdirfname)
frndy_inpt.write(inpt_str)
frndy_inpt.close()
res = subprocess.run(['frendy', 'frendy_input'], stdout=subprocess.DEVNULL)
os.remove('frendy_input')
if res.returncode != 0:
print("Could not process {} at {}K.".format(endf, T))
# END RUN FRENDY
#--------------------
# Remove xsdir file
if os.path.exists(xsdirfname):
os.remove(xsdirfname)
# Move back
os.chdir(orig_working_dir)
shutil.rmtree(tempdirpath)
def process_free_gas_pool_njoy(args):
return process_free_gas_njoy(args[0], args[1], args[2], args[3], args[4])
def process_free_gas_pool_frendy(args):
return process_free_gas_frendy(args[0], args[1], args[2], args[3], args[4])
def process_tsl_frendy(data_dir: str, tsl_symb: str, tsl: dict, lib: str):
# First, get the working directory
orig_working_dir = os.getcwd()
# Get the full path to endf file
tsl_endf_fname = os.path.join(orig_working_dir, 'thermal_scatt', tsl['file'])
nuc_endf_fname = os.path.join(orig_working_dir, 'neutrons', tsl['nuc-file'])
# Move to temp directory
tempdirpath = tempfile.mkdtemp()
os.chdir(tempdirpath)
# Now run frendy_thermal for all temps
for T in tsl["temperatures"]:
print("Processing {S} at {TEMP:.1f}".format(S=tsl_symb, TEMP=T))
simple_ace_fname = os.path.join(data_dir, 'tsl_dir', tsl_symb, tsl_symb+".{:.1f}.ace".format(T))
acefname = os.path.join(orig_working_dir, simple_ace_fname)
xsdirfname = os.path.join(orig_working_dir, data_dir, 'tsl_dir', tsl_symb, 'xsdir')
zaid = tsl['zaid']
name = tsl['name']
comments = "{NAME} from {LIB} at {TEMP}K.".format(NAME=name, LIB=lib, TEMP=T)
#--------------------
# RUN FRENDY
frndy_inpt = open("frendy_input", 'w')
inpt_str = _FRENDY_TSL_INPT.format(ENDF=nuc_endf_fname, TSL=tsl_endf_fname, TEMP=T, NANGLES=100, SUFFIX='.00', ZAID=zaid, COMMENT=comments, ACE=acefname, DIR=xsdirfname)
frndy_inpt.write(inpt_str)
frndy_inpt.close()
res = subprocess.run(['frendy', 'frendy_input'], stdout=subprocess.DEVNULL)
os.remove('frendy_input')
if res.returncode != 0:
print("Could not process {} at {}K.".format(tsl, T))
# END RUN FRENDY
#--------------------
# Remove xsdir file
if os.path.exists(xsdirfname):
os.remove(xsdirfname)
# Move back
os.chdir(orig_working_dir)
shutil.rmtree(tempdirpath)
def process_tsl_panglos(data_dir: str, tsl_symb: str, tsl: dict, lib: str):
# First, get the working directory
orig_working_dir = os.getcwd()
# Get the full path to endf file
tsl_endf_fname = os.path.join(orig_working_dir, 'thermal_scatt', tsl['file'])
# Move to temp directory
tempdirpath = tempfile.mkdtemp()
os.chdir(tempdirpath)
# Now run frendy_thermal for all temps
for T in tsl["temperatures"]:
print("Processing {S} at {TEMP:.1f}".format(S=tsl_symb, TEMP=T))
simple_ace_fname = os.path.join(data_dir, 'tsl_dir', tsl_symb, tsl_symb+".{:.1f}.ace".format(T))
acefname = os.path.join(orig_working_dir, simple_ace_fname)
zaid = tsl['zaid']
name = tsl['name']
comments = "{NAME} from {LIB} at {TEMP}K.".format(NAME=name, LIB=lib, TEMP=T)
#--------------------
# RUN PANGLOS
res = subprocess.run(['panglos', 'process', tsl_endf_fname, str(T), zaid, comments, acefname], stdout=subprocess.DEVNULL)
if res.returncode != 0:
print("Could not process {} at {}K.".format(tsl, T))
# END RUN PANGLOS
#--------------------
# Move back
os.chdir(orig_working_dir)
shutil.rmtree(tempdirpath)
def download_endf8():
# Download neutron data
download("https://www.nndc.bnl.gov/endf-b8.0/zips/ENDF-B-VIII.0_neutrons.zip", "90c1b1a6653a148f17cbf3c5d1171859")
# Download tsl data
download("https://www.nndc.bnl.gov/endf-b8.0/zips/ENDF-B-VIII.0_thermal_scatt.zip", "ecd503d3f8214f703e95e17cc947062c")
# Download B10 errata
download("https://www.nndc.bnl.gov/endf-b8.0/erratafiles/n-005_B_010.endf")
# Unzip neutron data
with zipfile.ZipFile("ENDF-B-VIII.0_neutrons.zip", 'r') as zip_ref:
zip_ref.extractall()
with zipfile.ZipFile("ENDF-B-VIII.0_thermal_scatt.zip", 'r') as zip_ref:
zip_ref.extractall()
# Rename folders
os.rename("ENDF-B-VIII.0_neutrons", "neutrons")
os.rename("ENDF-B-VIII.0_thermal_scatt", "thermal_scatt")
# Move errata
subprocess.run(['mv', 'n-005_B_010.endf', os.path.join('neutrons', 'n-005_B_010.endf')])
# Remove zips
os.remove("ENDF-B-VIII.0_neutrons.zip")
os.remove("ENDF-B-VIII.0_thermal_scatt.zip")
# Now construct the nuclides dictionary
nuclides = {}
for file in os.listdir('neutrons'):
if ".endf" in file:
# Reconstruct the Abeille symbol
prts = file.replace('.endf', '')
prts = prts.split('_')
elem_symb = prts[1]
if elem_symb == 'n':
continue
m1 = False
if 'm1' in prts[2]:
m1 = True
prts[2] = prts[2].replace('m1', '')
symbol = elem_symb
A = int(prts[2])
if A > 0:
symbol += str(A)
if m1:
symbol += 'm1'
# Save info
nuclides[symbol] = {}
nuclides[symbol]['file'] = file
# Construct TSL dictionary
tsls = {}
tsls["HinH2O"] = {"file": "tsl-HinH2O.endf",
"nuc-file": "n-001_H_001.endf",
"temperatures": [283.6, 293.6, 300., 323.6, 350., 373.6, 400., 423.6, 450., 473.6, 500., 523.6, 550., 573.6, 600., 623.6, 650., 800.],
"free-gas": ["H1"],
"other-nuclides": ["O16", "O17", "O18"],
"zaid": "H-H2O",
"name": "H in H2O",
"suffix": "H2O"
}
tsls["Al27"] = {"file": "tsl-013_Al_027.endf",
"nuc-file": "n-013_Al_027.endf",
"temperatures": [20., 80., 293.6, 400., 600., 800.],
"free-gas": ["Al27"],
"zaid": "Al27",
"name": "Al27 TSL",
"suffix": "Al27"
}
tsls["Fe56"] = {"file": "tsl-026_Fe_056.endf",
"nuc-file": "n-026_Fe_056.endf",
"temperatures": [20., 80., 293.6, 400., 600., 800.],
"free-gas": ["Fe56"],
"zaid": "Fe56",
"name": "Fe56 TSL",
"suffix": "Fe56"
}
tsls["BeinBeO"] = {"file": "tsl-BeinBeO.endf",
"nuc-file": "n-004_Be_007.endf",
"temperatures": [293.6, 400., 500., 600., 700., 800., 1000., 1200.],
"free-gas": ["Be7", "Be9"],
"zaid": "Be-BeO",
"name": "Be in BeO",
"suffix": "BeO"
}
tsls["OinBeO"] = {"file": "tsl-OinBeO.endf",
"nuc-file": "n-008_O_016.endf",
"temperatures": [293.6, 400., 500., 600., 700., 800., 1000., 1200.],
"free-gas": ["O16", "O17", "O18"],
"zaid": "O-BeO",
"name": "O in BeO",
"suffix": "BeO"
}
tsls["BeMetal"] = {"file": "tsl-Be-metal.endf",
"nuc-file": "n-004_Be_007.endf",
"temperatures": [296., 400., 500., 600., 700., 800., 1000., 1200.],
"free-gas": ["Be7", "Be9"],
"zaid": "Be",
"name": "Be TSL",
"suffix": "BeMetal"
}
tsls["DinD2O"] = {"file": "tsl-DinD2O.endf",
"nuc-file": "n-001_H_002.endf",
"temperatures": [283.6, 293.6, 300., 323.6, 350., 373.6, 400., 423.6, 450., 473.6, 500., 523.6, 550.0, 573.6, 600., 623.6, 650.],
"free-gas": ["H2"],
"zaid": "D-D2O",
"name": "D in D2O",
"suffix": "D2O"
}
tsls["OinD2O"] = {"file": "tsl-OinD2O.endf",
"nuc-file": "n-008_O_016.endf",
"temperatures": [283.6, 293.6, 300., 323.6, 350., 373.6, 400., 423.6, 450., 473.6, 500., 523.6, 550.0, 573.6, 600., 623.6, 650.],
"free-gas": ["O16", "O17", "O18"],
"zaid": "O-D2O",
"name": "O in D2O",
"suffix": "D2O"
}
tsls["NinUN"] = {"file": "tsl-NinUN.endf",
"nuc-file": "n-007_N_014.endf",
"temperatures": [296., 400., 500., 600., 700., 800., 1000., 1200.],
"free-gas": ["N14", "N15"],
"zaid": "N-UN",
"name": "N in UN",
"suffix": "UN"
}
tsls["UinUN"] = {"file": "tsl-UinUN.endf",
"nuc-file": "n-092_U_235.endf",
"temperatures": [296., 400., 500., 600., 700., 800., 1000., 1200.],
"free-gas": ["U234", "U235", "U238"],
"zaid": "U-UN",
"name": "U in UN",
"suffix": "UN"
}
tsls["UinUO2"] = {"file": "tsl-UinUO2.endf",
"nuc-file": "n-092_U_235.endf",
"temperatures": [296., 400., 500., 600., 700., 800., 1000., 1200.],
"free-gas": ["U234", "U235", "U238"],
"zaid": "U-UO2",
"name": "U in UO2",
"suffix": "UO2"
}
tsls["OinUO2"] = {"file": "tsl-OinUO2.endf",
"nuc-file": "n-008_O_016.endf",
"temperatures": [296., 400., 500., 600., 700., 800., 1000., 1200.],
"free-gas": ["O16", "O17", "O18"],
"zaid": "O-UO2",
"name": "O in UO2",
"suffix": "UO2"
}
tsls["HinZrH"] = {"file": "tsl-HinZrH.endf",
"nuc-file": "n-001_H_001.endf",
"temperatures": [296., 400., 500., 600., 700., 800., 1000., 1200.],
"free-gas": ["H1"],
"zaid": "H-ZrH",
"name": "H in ZrH",
"suffix": "ZrH"
}
tsls["ZrinZrH"] = {"file": "tsl-ZrinZrH.endf",
"nuc-file": "n-040_Zr_094.endf",
"temperatures": [296., 400., 500., 600., 700., 800., 1000., 1200.],
"free-gas": ["Zr90", "Zr91", "Zr92", "Zr94", "Zr96"],
"zaid": "Zr-ZrH",
"name": "Zr in ZrH",
"suffix": "ZrH"
}
tsls["Graphite10"] = {"file": "tsl-reactor-graphite-10P.endf",
"nuc-file": "n-006_C_012.endf",
"temperatures": [296., 400., 500., 600., 700., 800., 1000., 1200., 1600., 2000.],
"free-gas": ["C12", "C13"],
"zaid": "Grph10",
"name": "Graphite-10",
"suffix": "Graphite10"
}
tsls["Graphite30"] = {"file": "tsl-reactor-graphite-30P.endf",
"nuc-file": "n-006_C_012.endf",
"temperatures": [296., 400., 500., 600., 700., 800., 1000., 1200., 1600., 2000.],
"free-gas": ["C12", "C13"],
"zaid": "Grph30",
"name": "Graphite-30",
"suffix": "Graphite30"
}
tsls["Graphite"] = {"file": "tsl-crystalline-graphite.endf",
"nuc-file": "n-006_C_012.endf",
"temperatures": [296., 400., 500., 600., 700., 800., 1000., 1200., 1600., 2000.],
"free-gas": ["C12", "C13"],
"zaid": "Grph",
"name": "Graphite",
"suffix": "Graphite"
}
tsls["Lucite"] = {"file": "tsl-HinC5O2H8.endf",
"nuc-file": "n-001_H_001.endf",
"temperatures": [300.],
"free-gas": ["H1"],
"other-nuclides": ["C12", "C13", "O16", "O17", "O18"],
"zaid": "H-Luct",
"name": "H in Lucite",
"suffix": "Lucite"
}
tsls["CH2"] = {"file": "tsl-HinCH2.endf",
"nuc-file": "n-001_H_001.endf",
"temperatures": [77., 196., 233., 293.6, 300., 303., 313., 323., 333., 343., 350.],
"free-gas": ["H1"],
"other-nuclides": ["C12", "C13"],
"zaid": "H-CH2",
"name": "H in CH2",
"suffix": "CH2"
}
return "ENDF/B-VIII.0", nuclides, tsls
def download_jeff33():
# Download neutron data
download("https://www.oecd-nea.org/dbdata/jeff/jeff33/downloads/JEFF33-n.tgz")
# Download tsl data
download("https://www.oecd-nea.org/dbdata/jeff/jeff33/downloads/JEFF33-tsl.tgz")
# Unzip data
ntball = tarfile.open("JEFF33-n.tgz")
ntball.extractall()
ntball.close()
os.rename("endf6", "neutrons")
ttball = tarfile.open("JEFF33-tsl.tgz")
ttball.extractall()
ttball.close()
os.rename("JEFF33-tsl", "thermal_scatt")
# Remove tarballs
os.remove("JEFF33-n.tgz")
os.remove("JEFF33-tsl.tgz")
# Now construct the nuclides dictionary
nuclides = {}
for file in os.listdir('neutrons'):
if ".jeff33" in file:
# Reconstruct the Abeille symbol
prts = file.replace('.jeff33', '')
prts = prts.split('-')
elem_symb = prts[1]
m1 = False
if 'm' in prts[2]:
m1 = True
prts[2] = prts[2].replace('m', '')
else:
prts[2] = prts[2].replace('g', '')
A = int(prts[2])
symbol = elem_symb
if A > 0:
symbol += str(A)
if m1:
symbol += 'm1'
# Save info
nuclides[symbol] = {}
nuclides[symbol]['file'] = file
# Construct TSL dictionary
tsls = {}
tsls["HinH2O"] = {"file": "tsl-HinH2O.jeff33",
"nuc-file": "1-H-1g.jeff33",
"temperatures": [293.6, 323.6, 373.6, 423.6, 473.6, 523.6, 573.6, 623.6, 647.2, 800., 1000.],
"free-gas": ["H1"],
"other-nuclides": ["O16", "O17", "O18"],
"zaid": "H-H2O",
"name": "H in H2O",
"suffix": "H2O"
}
tsls["DinD2O"] = {"file": "tsl-DinD2O.jeff33",
"nuc-file": "1-H-2g.jeff33",
"temperatures": [283.6, 293.6, 300., 323.6, 350., 373.6, 400., 423.6, 450., 473.6, 500., 523.6, 550., 573.6, 600., 623.6],
"free-gas": ["H2"],
"zaid": "D-D2O",
"name": "D in D2O",
"suffix": "D2O"
}
tsls["OinD2O"] = {"file": "tsl-OinD2O.jeff33",
"nuc-file": "8-O-16g.jeff33",
"temperatures": [283.6, 293.6, 300., 323.6, 350., 373.6, 400., 423.6, 450., 473.6, 500., 523.6, 550., 573.6, 600., 623.6],
"free-gas": ["O16", "O17", "O18"],
"zaid": "O-D2O",
"name": "O in D2O",
"suffix": "D2O"
}
tsls["BeMetal"] = {"file": "tsl-Be.jeff33",
"nuc-file": "4-Be-9g.jeff33",
"temperatures": [293.6, 400., 500., 600., 700., 800., 1000., 1200.],
"free-gas": ["Be9"],
"zaid": "Be",
"name": "Be TSL",
"suffix": "BeMetal"
}
tsls["Graphite"] = {"file": "tsl-Graphite.jeff33",
"nuc-file": "6-C-0g.jeff33",
"temperatures": [293.6, 400., 500., 600., 700., 800., 1000., 1200., 1600., 2000., 3000.],
"free-gas": ["C"],
"zaid": "Grph",
"name": "Graphite",
"suffix": "Graphite"
}
tsls["HinZrH"] = {"file": "tsl-HinZrH.jeff33",
"nuc-file": "1-H-1g.jeff33",
"temperatures": [293.6, 400., 500., 600., 700., 800., 1000., 1200.],
"free-gas": ["H1"],
"other-nuclides": ["Zr90", "Zr91", "Zr92", "Zr94", "Zr96"],
"zaid": "H-ZrH",
"name": "H in ZrH",
"suffix": "ZrH"
}
return "JEFF-3.3", nuclides, tsls
def download_jeff311():
# Download neutron data
os.mkdir("neutrons")
os.chdir("neutrons")
download("https://www.oecd-nea.org/dbforms/data/eva/evatapes/jeff_31/JEFF311/FINAL/JEFF311N_0_IND.zip")
# Unzip neutron data
with zipfile.ZipFile("JEFF311N_0_IND.zip", 'r') as zip_ref:
zip_ref.extractall()
# Go through all files and rename them
for fl in os.listdir():
if ".ASC" not in fl:
continue
# Read file with ENDFtk
tape = ENDFtk.tree.Tape.from_file(fl)
# Assume only 1 mat per file
mat_num = tape.material_numbers[0]
tape_info = tape.material(mat_num).file(1).section(451).parse()
Z = int(tape_info.ZA / 1000.)
A = tape_info.ZA - (Z*1000)
m = tape_info.LISO
if Z > len(__ELEMENT_SYMBOLS):
raise RuntimeError("Unkown isotope with Z={}, A={}, m={}.".format(Z, A, m))
Sym = __ELEMENT_SYMBOLS[Z-1]
if m == 0:
m = 'g'
else:
m = 'm'
new_name = str(Z) + '-' + Sym + '-' + str(A) + m + '.jeff311'
os.rename(fl, new_name)
os.chdir("..")
# Download tsl data
os.mkdir("thermal_scatt")
os.chdir("thermal_scatt")
download("https://www.oecd-nea.org/dbforms/data/eva/evatapes/jeff_31/JEFF31/JEFF31TS_INDIV.tar.gz")
ttball = tarfile.open("JEFF31TS_INDIV.tar.gz")
ttball.extractall()
ttball.close()
os.chdir("..")
# Now construct the nuclides dictionary
nuclides = {}
for file in os.listdir('neutrons'):
if ".jeff311" in file:
# Reconstruct the Abeille symbol
prts = file.replace('.jeff311', '')
prts = prts.split('-')
elem_symb = prts[1]
m1 = False
if 'm' in prts[2]:
m1 = True
prts[2] = prts[2].replace('m', '')
else:
prts[2] = prts[2].replace('g', '')
A = int(prts[2])
symbol = elem_symb
if A > 0:
symbol += str(A)
if m1:
symbol += 'm1'
# Save info
nuclides[symbol] = {}
nuclides[symbol]['file'] = file
# Construct TSL dictionary
tsls = {}
tsls["HinH2O"] = {"file": "JEFF31TS0001_1.ASC",
"nuc-file": "1-H-1g.jeff311",
"temperatures": [293.6, 323.6, 373.6, 423.6, 473.6, 523.6, 573.6, 623.6, 647.2, 800., 1000.],
"free-gas": ["H1"],
"other-nuclides": ["O16", "O17"],
"zaid": "H-H2O",
"name": "H in H2O",
"suffix": "H2O"
}
tsls["HinZrH"] = {"file": "JEFF31TS0007_1.ASC",
"nuc-file": "1-H-1g.jeff311",
"temperatures": [293.6, 400., 500., 600., 700., 800., 1000., 1200.],
"free-gas": ["H1"],
"other-nuclides": ["Zr90", "Zr91", "Zr92", "Zr93", "Zr94", "Zr95", "Zr96"],
"zaid": "H-ZrH",
"name": "H in ZrH",
"suffix": "ZrH"
}
tsls["DinD2O"] = {"file": "JEFF31TS0011_1.ASC",
"nuc-file": "1-H-2g.jeff311",
"temperatures": [293.6, 323.6, 373.6, 423.6, 473.6, 523.6, 573.6, 643.9],
"free-gas": ["H2"],
"other-nuclides": ["O16", "O17"],
"zaid": "D-D2O",
"name": "D in D2O",
"suffix": "D2O"
}
tsls["BeMetal"] = {"file": "JEFF31TS0026_1.ASC",
"nuc-file": "4-Be-9g.jeff311",
"temperatures": [293.6, 400., 500., 600., 700., 800., 1000., 1200.],
"free-gas": ["Be9"],
"zaid": "Be",
"name": "Be TSL",
"suffix": "BeMetal"
}
tsls["Graphite"] = {"file": "JEFF31TS0031_1.ASC",
"nuc-file": "6-C-0g.jeff311",
"temperatures": [293.6, 400., 500., 600., 700., 800., 1000., 1200., 1600., 2000., 3000.],
"free-gas": ["C"],
"zaid": "Grph",
"name": "Graphite",
"suffix": "Graphite"
}
return "JEFF-3.1.1", nuclides, tsls
def main():
# Get the arguments
parser = argparse.ArgumentParser(prog="nectaire",
description="Produces nuclear data libraries for use with Abeille.")
parser.add_argument('--library', type=str, choices=['endf8.0', 'jeff3.3', 'jeff3.1.1'], default='endf8.0')
parser.add_argument('--temperatures', type=float, nargs='+', default=[0.1, 250., 293.6, 600., 900., 1200., 2500.])
parser.add_argument('--free-gas-code', type=str, choices=['njoy', 'frendy'], default='njoy')
parser.add_argument('--tsl-code', type=str, choices=['frendy', 'panglos'], default='frendy')
args = parser.parse_args()
# Make sure all temps are positive
for T in args.temperatures:
if T < 0.1:
raise RuntimeError("All Temperatures must be >= 0.1 K.")
# Get set of mandatory temps
base_temps = set(args.temperatures)
# Go download the library
if args.library == 'endf8.0':
lib, nuclides, tsls = download_endf8()
elif args.library == 'jeff3.3':
lib, nuclides, tsls = download_jeff33()
elif args.library == 'jeff3.1.1':
lib, nuclides, tsls = download_jeff311()
print("Nuclear Data Library: {}".format(lib))
print("Base Temperatures: {}".format(base_temps))
print("Free Gas Code: {}".format(args.free_gas_code))
# Make data directory which will hold folders for each element
data_dir = 'data'
os.makedirs(data_dir)
# Make directory for the neutron_dir and the tsl_dir
os.makedirs(os.path.join(data_dir,'neutron_dir'))
os.makedirs(os.path.join(data_dir,'tsl_dir'))
# Give all nuclides the initial required temperatures
for nuclide in nuclides:
element_symbol = nuclide[0:2]
if element_symbol[-1].isdigit():
element_symbol = element_symbol[0:1]
# Make directory for the element symbol if it doesn't exist
if not os.path.exists(os.path.join(data_dir, 'neutron_dir', element_symbol)):
os.makedirs(os.path.join(data_dir, 'neutron_dir', element_symbol))
# Make directory for specific nuclide
os.makedirs(os.path.join(data_dir, 'neutron_dir', element_symbol, nuclide))
# Save base temps to temperature list
nuclides[nuclide]['temperatures'] = base_temps.copy()
# Now go through all TSLs, and for each nuclide, add all the extra temps
for tsl in tsls:
# Make directory for the TSL in the data dir
os.makedirs(os.path.join(data_dir, 'tsl_dir', tsl))
# Now add all extra temps to the nuclides
for nuc in tsls[tsl]['free-gas']:
for temp in tsls[tsl]['temperatures']:
nuclides[nuc]['temperatures'].add(temp)
# Some TSLs only provide one nuclide for the compount (Like H2O only has H)
# So we will also add the same temps for O, to allow us to get a good
# resolusion of water
if "other-nuclides" in tsls[tsl]:
for nuc in tsls[tsl]['other-nuclides']:
for temp in tsls[tsl]['temperatures']:
nuclides[nuc]['temperatures'].add(temp)
# Now we add the list of all ACE files to be created by each TSL or nuclide
for nuclide in nuclides:
element_symbol = nuclide[0:2]
if element_symbol[-1].isdigit():
element_symbol = element_symbol[0:1]
nuclides[nuclide]["ace-files"] = []
for T in nuclides[nuclide]["temperatures"]:
simple_ace_fname = os.path.join(data_dir, 'neutron_dir', element_symbol, nuclide, nuclide+".{:.1f}.ace".format(T))
nuclides[nuclide]["ace-files"].append({"file": simple_ace_fname, "temperature": T})
for tsl in tsls:
tsls[tsl]["ace-files"] = []
for T in tsls[tsl]["temperatures"]:
simple_ace_fname = os.path.join(data_dir, 'tsl_dir', tsl, tsl+".{:.1f}.ace".format(T))
tsls[tsl]["ace-files"].append({"file": simple_ace_fname, "temperature": T})
#=============================================================================
# Processing starts here
print("Number of Parallel Processes: {}".format(cpu_count()))
# We should now have a complete list of all free-gas temps which must
# be generated for each nuclide. We can now generate all of the required
# ACE files.
nuc_args = []
for nuclide in nuclides:
element_symbol = nuclide[0:2]
if element_symbol[-1].isdigit():
element_symbol = element_symbol[0:1]
nuc_args.append((data_dir, element_symbol, nuclide, nuclides[nuclide], lib))
with Pool(cpu_count()) as p:
if args.free_gas_code == 'njoy':
p.map(process_free_gas_pool_njoy, nuc_args)
else:
p.map(process_free_gas_pool_frendy, nuc_args)
# We do the TSLs in serial, due to the high memory requirements
for tsl in tsls:
if args.tsl_code == 'frendy':
process_tsl_frendy(data_dir, tsl, tsls[tsl], lib)
else:
process_tsl_panglos(data_dir, tsl, tsls[tsl], lib)
#=============================================================================
# Now we need to make the xsdir structure
neutron_dir = {}
tsl_dir = {}
nuclide_dir = {}
# First, we populate the tsl-dir
for tsl in tsls:
tsl_dir[tsl] = []
# Then go through all ACE entries
for i in range(len(tsls[tsl]["ace-files"])):
tsl_dir[tsl].append(tsls[tsl]["ace-files"][i])
# Now, we populate the neutron-dir
for nuc in nuclides:
neutron_dir[nuc] = []
# Then go through all ACE entries