openmc-data 0.2.5__tar.gz → 0.2.7__tar.gz

{openmc_data-0.2.5 → openmc_data-0.2.7}/.github/workflows/test_processing.yml

@@ -26,6 +26,7 @@ jobs:
             src/openmc_data/convert/convert_*.py
             src/openmc_data/download/download_*.py
             src/openmc_data/depletion/add_branching_ratios.py
+            src/openmc_data/depletion/reduce_chain.py
 
       - name: Set up Python
         if: steps.changed-files-specific.outputs.any_changed == 'true'
@@ -123,3 +124,10 @@ jobs:
           download_endf_chain -r b8.0
           add_branching_ratios -i chain-endf-b8.0.xml -o chain_endf_b8.0_sfr.xml -b sfr
           add_branching_ratios -i chain-endf-b8.0.xml -o chain_endf_b8.0_pwr.xml -b pwr
+
+      - name: test default reduce_chain
+        if: contains(steps.changed-files-specific.outputs.modified_files, 'src/openmc_data/depletion/reduce_chain.py')
+        run: |
+          echo "reduce_chain.py file has been modified."
+          download_endf_chain -r b8.0
+          reduce_chain -i chain-endf-b8.0.xml -o chain_endf_b8.0_sfr.xml -hl 1e15

{openmc_data-0.2.5 → openmc_data-0.2.7}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: openmc_data
-Version: 0.2.5
+Version: 0.2.7
 Summary: A Python package containing a collection of scripts for producing and downloading data for OpenMC
 Author-email: Jonathan Shimwell <mail@jshimwell.com>
 License: Copyright (c) 2019-2022 UChicago Argonne LLC and contributors

{openmc_data-0.2.5 → openmc_data-0.2.7}/pyproject.toml

@@ -53,15 +53,19 @@ convert_mcnp70 = "openmc_data.convert.convert_mcnp70:main"
 convert_mcnp71 = "openmc_data.convert.convert_mcnp71:main"
 convert_endf = "openmc_data.convert.convert_endf:main"
 convert_tendl = "openmc_data.convert.convert_tendl:main"
+
 generate_cendl = "openmc_data.generate.generate_cendl:main"
 generate_endf = "openmc_data.generate.generate_endf:main"
 generate_jeff33 = "openmc_data.generate.generate_jeff33:main"
 generate_jendl = "openmc_data.generate.generate_jendl:main"
+generate_fendl = "openmc_data.generate.generate_fendl:main"
+
 generate_endf71_chain_casl = "openmc_data.depletion.generate_endf71_chain_casl:main"
 generate_endf_chain = "openmc_data.depletion.generate_endf_chain:main"
 generate_jeff_chain = "openmc_data.depletion.generate_jeff_chain:main"
 generate_serpent_fissq = "openmc_data.depletion.generate_serpent_fissq:main"
 generate_tendl_chain = "openmc_data.depletion.generate_tendl_chain:main"
+
 convert_tendl_rand = "openmc_data.other.convert_tendl_rand:main"
 make_compton = "openmc_data.other.make_compton:main"
 make_stopping_powers = "openmc_data.other.make_stopping_powers:main"
@@ -69,6 +73,7 @@ add_branching_ratios = "openmc_data.depletion.add_branching_ratios:main"
 combine_libraries = "openmc_data.other.combine_libraries:main"
 sample_sandy = "openmc_data.other.sample_sandy:main"
 reduce_chain = "openmc_data.depletion.reduce_chain:main"
+
 download_endf = "openmc_data.download.download_endf:main"
 download_tendl = "openmc_data.download.download_tendl:main"
 download_endf_chain = "openmc_data.download.download_endf_chain:main"

{openmc_data-0.2.5 → openmc_data-0.2.7}/src/openmc_data/__init__.py

@@ -13,7 +13,7 @@ except PackageNotFoundError:
 
 __all__ = ["__version__"]
 
-from .utils import download, extract, process_neutron, process_thermal, state_download_size
+from .utils import download, extract, process_neutron, process_thermal, calculate_download_size, get_file_types, state_download_size
 from .urls import all_release_details
 from .urls_h5 import all_h5_release_details
 from .urls_xml import all_chain_release_details

{openmc_data-0.2.5 → openmc_data-0.2.7}/src/openmc_data/_version.py

@@ -12,5 +12,5 @@ __version__: str
 __version_tuple__: VERSION_TUPLE
 version_tuple: VERSION_TUPLE
 
-__version__ = version = '0.2.5'
-__version_tuple__ = version_tuple = (0, 2, 5)
+__version__ = version = '0.2.7'
+__version_tuple__ = version_tuple = (0, 2, 7)

{openmc_data-0.2.5 → openmc_data-0.2.7}/src/openmc_data/convert/convert_endf.py

@@ -11,7 +11,7 @@ import sys
 from pathlib import Path
 
 import openmc.data
-from openmc_data import download, extract, state_download_size, all_release_details
+from openmc_data import download, extract, all_release_details, get_file_types, calculate_download_size
 
 # Make sure Python version is sufficient
 assert sys.version_info >= (3, 6), "Python 3.6+ is required"
@@ -94,48 +94,33 @@ def main():
     # can be exstened to accommodated new releases
     release_details = all_release_details[library_name][release]
 
-    compressed_file_size, uncompressed_file_size = 0, 0
-    for p in ("neutron", "photon"):
-        compressed_file_size += release_details[p]["compressed_file_size"]
-        uncompressed_file_size += release_details[p]["uncompressed_file_size"]
+    file_types = get_file_types(args.particles)
 
     # ==============================================================================
     # DOWNLOAD FILES FROM NNDC SITE
 
     if args.download:
-        state_download_size(
-            compressed_file_size,
-            uncompressed_file_size,
-            'MB'
-        )
+        calculate_download_size(library_name, release, args.particles, file_types)
         for particle in args.particles:
-            particle_download_path = download_path / particle
             for f, checksum in zip(
-                release_details[particle]["compressed_files"],
-                release_details[particle]["checksums"],
+                release_details[particle][file_types[particle]]["compressed_files"],
+                release_details[particle][file_types[particle]]["checksums"],
             ):
                 # Establish connection to URL
-                url = release_details[particle]["base_url"] + f
-                downloaded_file = download(
-                    url, output_path=particle_download_path, checksum=checksum
-                )
+                url = release_details[particle][file_types[particle]]["base_url"] + f
+                download(url, output_path=download_path / particle, checksum=checksum)
 
     # ==============================================================================
     # EXTRACT FILES FROM TGZ
 
     if args.extract:
         for particle in args.particles:
-            if release_details[particle]["file_type"] == "ace":
-                extraction_dir = ace_files_dir
-            elif release_details[particle]["file_type"] == "endf":
-                extraction_dir = endf_files_dir
-
             extract(
                 compressed_files=[
                     download_path / particle / f
-                    for f in release_details[particle]["compressed_files"]
+                    for f in release_details[particle][file_types[particle]]["compressed_files"]
                 ],
-                extraction_dir=extraction_dir,
+                extraction_dir=Path("-".join([library_name, release, file_types[particle]])),
                 del_compressed_file=args.cleanup,
             )
 
@@ -164,7 +149,7 @@ def main():
     library = openmc.data.DataLibrary()
 
     for particle in args.particles:
-        details = release_details[particle]
+        details = release_details[particle][file_types[particle]]
         if particle == "neutron":
             for cls, files in [
                 (openmc.data.IncidentNeutron, ace_files_dir.rglob(details["ace_files"])),

{openmc_data-0.2.5 → openmc_data-0.2.7}/src/openmc_data/convert/convert_fendl.py

@@ -1,8 +1,7 @@
 #!/usr/bin/env python3
 
 """
-Download FENDL-3.2 FENDL-3.1d, FENDL-3.1a, FENDL-3.0 or FENDL-2.1 ACE
-data from the IAEA and convert it to a HDF5 library for use with OpenMC..
+Download FENDL ACE files from the IAEA and convert it to a HDF5 library for use with OpenMC..
 """
 
 import argparse
@@ -15,7 +14,7 @@ from textwrap import dedent
 from urllib.parse import urljoin
 
 import openmc.data
-from openmc_data import download, state_download_size, all_release_details
+from openmc_data import download, all_release_details, calculate_download_size, get_file_types
 
 
 class CustomFormatter(
@@ -59,11 +58,10 @@ parser.add_argument(
 parser.add_argument(
     "-r",
     "--release",
-    choices=["3.2", "3.1d", "3.1a", "3.0", "2.1"],
-    default="3.2",
-    help="The nuclear data library "
-    "release version. The currently supported options are "
-    "3.2, 3.1d, 3.1a, 3.0 and 2.1",
+    choices=["3.2b", "3.2a", "3.2", "3.1d", "3.1a", "3.1", "3.0", "2.1"],
+    default="3.2b",
+    help="The nuclear data library release version. The currently supported "
+    "options are 3.2b, 3.2a, 3.2, 3.1d, 3.1a, 3.1, 3.0, and 2.1",
 )
 parser.add_argument(
     "-p",
@@ -76,13 +74,13 @@ parser.add_argument(
 parser.add_argument(
     "--cleanup",
     action="store_true",
-    help="Remove download directories when data has " "been processed",
+    help="Remove download directories when data has been processed",
 )
 parser.add_argument(
     "--no-cleanup",
     dest="cleanup",
     action="store_false",
-    help="Do not remove download directories when data has " "been processed",
+    help="Do not remove download directories when data has been processed",
 )
 parser.set_defaults(download=True, extract=True, cleanup=False)
 args = parser.parse_args()
@@ -127,6 +125,7 @@ def check_special_case(particle_details, script_step):
 def main():
 
     library_name = "fendl"
+    file_types = get_file_types(args.particles)
     cwd = Path.cwd()
 
     ace_files_dir = cwd.joinpath("-".join([library_name, args.release, "ace"]))
@@ -144,20 +143,10 @@ def main():
 
     # todo refactor this into the release dictionary
     if args.release == "3.0":
-        release_details[args.release]["neutron"]["special_cases"] = {
+        release_details[args.release]["neutron"]['ace']["special_cases"] = {
             "process": {"19K_039.ace": fendl30_k39}
         }
 
-    compressed_file_size = uncompressed_file_size = 0
-    for p in ("neutron", "photon"):
-        if p in args.particles:
-            compressed_file_size += release_details[args.release][p][
-                "compressed_file_size"
-            ]
-            uncompressed_file_size += release_details[args.release][p][
-                "uncompressed_file_size"
-            ]
-
     # Warnings to be printed at the end of the script.
     output_warnings = []
 
@@ -165,19 +154,16 @@ def main():
     # DOWNLOAD FILES FROM IAEA SITE
 
     if args.download:
-        state_download_size(compressed_file_size, uncompressed_file_size, 'MB')
+        calculate_download_size(library_name, args.release, args.particles, file_types, 'GB')
 
         for particle in args.particles:
-            # Create a directory to hold the downloads
-            particle_download_path = download_path / particle
-
-            particle_details = release_details[args.release][particle]
+            particle_details = release_details[args.release][particle][file_types[particle]]
             for f in particle_details["compressed_files"]:
                 download(
                     urljoin(particle_details["base_url"], f),
                     as_browser=True,
                     context=ssl._create_unverified_context(),
-                    output_path=particle_download_path,
+                    output_path=download_path / particle,
                 )
 
     # ==============================================================================
@@ -185,13 +171,13 @@ def main():
     if args.extract:
         for particle in args.particles:
 
-            particle_details = release_details[args.release][particle]
+            particle_details = release_details[args.release][particle][file_types[particle]]
 
             special_cases = check_special_case(particle_details, "extract")
 
-            if particle_details["file_type"] == "ace":
+            if file_types[particle] == "ace":
                 extraction_dir = ace_files_dir
-            elif particle_details["file_type"] == "endf":
+            elif file_types[particle] == "endf":
                 extraction_dir = endf_files_dir
 
             for f in particle_details["compressed_files"]:
@@ -223,7 +209,7 @@ def main():
         particle_destination = args.destination / particle
         particle_destination.mkdir(parents=True, exist_ok=True)
 
-        particle_details = release_details[args.release][particle]
+        particle_details = release_details[args.release][particle][file_types[particle]]
 
         # Get dictionary of special cases for particle
         special_cases = check_special_case(particle_details, "process")
@@ -231,7 +217,7 @@ def main():
         if particle == "neutron":
             # Get a list of all ACE files
             neutron_files = ace_files_dir.glob(
-                release_details[args.release]["neutron"]["ace_files"]
+                release_details[args.release]["neutron"][file_types[particle]]["ace_files"]
             )
 
             # excluding files ending with _ that are
@@ -269,7 +255,7 @@ def main():
         elif particle == "photon":
 
             photon_files = endf_files_dir.glob(
-                release_details[args.release]["photon"]["endf_files"]
+                release_details[args.release]["photon"][file_types[particle]]["endf_files"]
             )
 
             for photo_path in sorted(photon_files):

{openmc_data-0.2.5 → openmc_data-0.2.7}/src/openmc_data/convert/convert_jeff32.py

@@ -14,7 +14,7 @@ from string import digits
 from urllib.parse import urljoin
 
 import openmc.data
-from openmc_data import download, state_download_size, all_release_details
+from openmc_data import download, calculate_download_size, all_release_details, get_file_types
 
 
 class CustomFormatter(
@@ -113,7 +113,7 @@ args = parser.parse_args()
 def main():
 
     library_name = "jeff"
-
+    file_types = get_file_types(['neutron'])
     cwd = Path.cwd()
 
     ace_files_dir = cwd.joinpath("-".join([library_name, args.release, "ace"]))
@@ -123,13 +123,13 @@ def main():
         args.destination = Path("-".join([library_name, args.release, "hdf5"]))
 
     # This dictionary contains all the unique information about each release. This can be exstened to accommodated new releases
-    details = all_release_details[library_name][args.release]['neutron']
+    details = all_release_details[library_name][args.release]['neutron'][file_types['neutron']]
 
     # ==============================================================================
     # DOWNLOAD FILES FROM OECD SITE
 
     if args.download:
-        state_download_size(details["compressed_file_size"], details["uncompressed_file_size"], 'GB')
+        calculate_download_size(library_name, args.release, ['neutron'], file_types, 'GB')
         for f, t in zip(details["compressed_files"], details["temperatures"]):
             if t in args.temperatures or t is None:
                 download(

{openmc_data-0.2.5 → openmc_data-0.2.7}/src/openmc_data/convert/convert_jeff33.py

@@ -13,7 +13,7 @@ from urllib.parse import urljoin
 
 import openmc.data
 
-from openmc_data import download, extract, state_download_size, all_release_details
+from openmc_data import download, extract, calculate_download_size, all_release_details, get_file_types
 
 
 # Make sure Python version is sufficient
@@ -112,7 +112,7 @@ def key(p):
 def main():
 
     library_name = "jeff"
-
+    file_types = get_file_types(['neutron'])
     cwd = Path.cwd()
 
     ace_files_dir = cwd.joinpath("-".join([library_name, args.release, "ace"]))
@@ -120,13 +120,13 @@ def main():
 
     # This dictionary contains all the unique information about each release.
     # This can be extended to accommodate new releases
-    details = all_release_details[library_name][args.release]['neutron']
+    details = all_release_details[library_name][args.release]['neutron'][file_types['neutron']]
 
     # ==============================================================================
     # DOWNLOAD FILES FROM WEBSITE
 
     if args.download:
-        state_download_size(details["compressed_file_size"], details["uncompressed_file_size"], 'GB')
+        calculate_download_size(library_name, args.release, ['neutron'], file_types, 'GB')
         for f, t in zip(details["compressed_files"], details["temperatures"]):
             if t in args.temperatures or t is None:
                 download(urljoin(details["base_url"], f), output_path=download_path)

{openmc_data-0.2.5 → openmc_data-0.2.7}/src/openmc_data/convert/convert_tendl.py

@@ -11,7 +11,7 @@ from pathlib import Path
 from urllib.parse import urljoin
 
 import openmc.data
-from openmc_data import download, extract, state_download_size, all_release_details
+from openmc_data import download, extract, calculate_download_size, all_release_details, get_file_types
 
 
 # Make sure Python version is sufficient
@@ -81,7 +81,7 @@ args = parser.parse_args()
 def main():
 
     library_name = "tendl"
-
+    file_types = get_file_types(["neutron"])
     cwd = Path.cwd()
 
     ace_files_dir = cwd.joinpath("-".join([library_name, args.release, "ace"]))
@@ -93,17 +93,13 @@ def main():
 
     # This dictionary contains all the unique information about each release.
     # This can be extended to accommodated new releases
-    release_details = all_release_details[library_name][args.release]["neutron"]
+    release_details = all_release_details[library_name][args.release]["neutron"][file_types['neutron']]
 
     # ==============================================================================
     # DOWNLOAD FILES FROM WEBSITE
 
     if args.download:
-        state_download_size(
-            release_details['compressed_file_size'],
-            release_details['uncompressed_file_size'],
-            'GB'
-        )
+        calculate_download_size(library_name, args.release, ['neutron'], file_types, 'GB')
         for f in release_details["compressed_files"]:
             # Establish connection to URL
             download(urljoin(release_details["base_url"], f), output_path=download_path)
@@ -125,7 +121,7 @@ def main():
 
     metastables = ace_files_dir.glob(release_details["metastables"])
     for path in metastables:
-        print("    Fixing {} (ensure metastable)...".format(path))
+        print(f"    Fixing {path} (ensure metastable)...")
         text = open(path, "r").read()
         mass_first_digit = int(text[3])
         if mass_first_digit <= 2:
@@ -159,7 +155,7 @@ def main():
 
         # Export HDF5 file
         h5_file = args.destination / f"{data.name}.h5"
-        print("Writing {}...".format(h5_file))
+        print(f"Writing {h5_file}...")
         data.export_to_hdf5(h5_file, "w", libver=args.libver)
 
         # Register with library

{openmc_data-0.2.5 → openmc_data-0.2.7}/src/openmc_data/depletion/add_branching_ratios.py

@@ -1,12 +1,13 @@
 import argparse
 import json
-import typing
 from pathlib import Path
 
 import openmc.deplete
 
 
-parser = argparse.ArgumentParser()
+parser = argparse.ArgumentParser(prog="add_branching_ratio",
+    description="Adds branching ratios to n,gamma reactions in OpenMC chain files",
+)
 parser.add_argument(
     "-i", "--chain_in", type=Path, required=True, help="Path of the input chain file"
 )

{openmc_data-0.2.5 → openmc_data-0.2.7}/src/openmc_data/depletion/generate_endf71_chain_casl.py

@@ -2,7 +2,7 @@
 
 import glob
 import os
-from argparse import ArgumentParser
+import argparse
 from pathlib import Path
 from zipfile import ZipFile
 from collections import defaultdict
@@ -30,7 +30,9 @@ URLS = [
 ]
 
 # Parse command line arguments
-parser = ArgumentParser()
+parser = argparse.ArgumentParser(prog="generate_endf71_chain_casl",
+    description="Generates a CASL OpenMC chain file",
+)
 parser.add_argument(
     "-d",
     "--destination",

{openmc_data-0.2.5 → openmc_data-0.2.7}/src/openmc_data/depletion/generate_endf_chain.py

@@ -1,6 +1,6 @@
 #!/usr/bin/env python3
 
-from argparse import ArgumentParser
+import argparse
 from pathlib import Path
 from urllib.parse import urljoin
 
@@ -11,7 +11,9 @@ from openmc_data import all_decay_release_details
 
 
 # Parse command line arguments
-parser = ArgumentParser()
+parser = argparse.ArgumentParser(prog="generate_endf_chain",
+    description="Generates a OpenMC chain file from ENDF nuclear data files",
+)
 parser.add_argument('-r', '--release', choices=['b7.1', 'b8.0'],
                     default='b8.0', help="The nuclear data library release "
                     "version. The currently supported options are b7.1, b8.0")

{openmc_data-0.2.5 → openmc_data-0.2.7}/src/openmc_data/depletion/generate_jeff_chain.py

@@ -1,6 +1,6 @@
 #!/usr/bin/env python3
 
-from argparse import ArgumentParser
+import argparse
 from pathlib import Path
 from urllib.parse import urljoin
 
@@ -11,7 +11,9 @@ from openmc_data import all_decay_release_details
 
 
 # Parse command line arguments
-parser = ArgumentParser()
+parser = argparse.ArgumentParser(prog="generate_jeff_chain",
+    description="Generates a OpenMC chain file from JEFF nuclear data files",
+)
 parser.add_argument('-r', '--release', choices=['3.3'],
                     default='3.3', help="The nuclear data library release "
                     "version. The currently supported options are 3.3")

{openmc_data-0.2.5 → openmc_data-0.2.7}/src/openmc_data/depletion/generate_serpent_fissq.py

@@ -4,14 +4,16 @@
 Determine Q values equivalent to the defaults in Serpent
 """
 
-from argparse import ArgumentParser
+import argparse
 from pathlib import Path
 import json
 
 import openmc.data
 
 # Get command line argument
-parser = ArgumentParser()
+parser = argparse.ArgumentParser(prog="generate_serpent_fissq",
+    description="Generates Q values for fission reactions",
+)
 parser.add_argument('dir', type=Path, help='Directory containing ENDF neutron sublibrary files')
 parser.add_argument(
     "-d",

{openmc_data-0.2.5 → openmc_data-0.2.7}/src/openmc_data/depletion/generate_tendl_chain.py

@@ -7,7 +7,7 @@ be borrowed from another library. The --lib flag for this script indicates what
 library should be used for decay and FPY evaluations and defaults to JEFF 3.3.
 """
 
-from argparse import ArgumentParser
+import argparse
 from pathlib import Path
 from urllib.parse import urljoin
 
@@ -18,7 +18,9 @@ from openmc_data.utils import download, extract
 from openmc_data import all_decay_release_details
 
 # Parse command line arguments
-parser = ArgumentParser()
+parser = argparse.ArgumentParser(prog="generate_tendl_chain",
+    description="Generates a OpenMC chain file from TENDL nuclear data files",
+)
 parser.add_argument(
     "--lib",
     choices=("jeff33", "endf80"),

openmc_data-0.2.7/src/openmc_data/depletion/reduce_chain.py

@@ -0,0 +1,55 @@
+import argparse
+from pathlib import Path
+import openmc.deplete
+
+
+parser = argparse.ArgumentParser(
+    prog="reduce_chain",
+    description="Removes nuclides with short half lives from OpenMC chain files",
+)
+parser.add_argument(
+    "-i", "--chain_in", type=Path, required=True, help="Path of the input chain file"
+)
+parser.add_argument(
+    "-o",
+    "--chain_out",
+    type=Path,
+    required=True,
+    help="Path of the produced chain file",
+)
+
+parser.add_argument(
+    "-hl",
+    "--half_life",
+    type=float,
+    required=True,
+    default=1e15,
+    help=(
+        "Value of half life in seconds to use when filtering out nuclides, "
+        "half lives below the specified half life nuclides will be excluded "
+        "from the output chain file"
+    )
+        
+)
+
+args = parser.parse_args()
+
+
+def remove_long_half_life_nuclides(chain_in: Path, chain_out: Path, half_life: float):
+    chain_full = openmc.deplete.Chain.from_xml(chain_in)
+    stable = [
+        nuc.name
+        for nuc in chain_full.nuclides
+        if nuc.half_life is None or nuc.half_life > half_life
+    ]
+
+    chain_reduced = chain_full.reduce(stable)
+    chain_reduced.export_to_xml(chain_out)
+
+
+def main():
+    remove_long_half_life_nuclides(args.chain_in, args.chain_out, args.half_life)
+
+
+if __name__ == "__main__":
+    main()

{openmc_data-0.2.5 → openmc_data-0.2.7}/src/openmc_data/generate/generate_endf.py

@@ -230,13 +230,9 @@ def main():
                 url = details['base_url'] + f
                 if 'checksums' in details.keys():
                     checksum = details['checksums'][i]
-                    downloaded_file = download(url,
-                                            output_path=download_path / particle,
-                                            checksum=checksum)
+                    download(url, output_path=download_path / particle, checksum=checksum)
                 else:
-                    downloaded_file = download(url,
-                                            output_path=download_path / particle,
-                                            )
+                    download(url, output_path=download_path / particle)
 
     # ==============================================================================
     # EXTRACT FILES FROM TGZ