Add make-test-data script

openmc/_utils.py

@@ -1,3 +1,4 @@
+import hashlib
 import os.path
 from pathlib import Path
 from urllib.parse import urlparse
@@ -6,13 +7,15 @@ from urllib.request import urlopen
 _BLOCK_SIZE = 16384
 
 
-def download(url):
+def download(url, checksum=None):
     """Download file from a URL
 
     Parameters
     ----------
     url : str
         URL from which to download
+    checksum : str or None
+        MD5 checksum to check against
 
     Returns
     -------
@@ -46,4 +49,13 @@ def download(url):
                 downloaded, downloaded * 100. / file_size)
             print(status + '\b'*len(status), end='')
         print('')
+
+    if checksum is not None:
+        downloadsum = hashlib.md5(open(basename, 'rb').read()).hexdigest()
+        if downloadsum != checksum:
+            raise IOError("MD5 checksum for {} does not match. If this is your first "
+                          "time receiving this message, please re-run the script. "
+                          "Otherwise, please contact OpenMC developers by emailing "
+                          "openmc-users@googlegroups.com.".format(basename))
+
     return basename

scripts/openmc-make-test-data

@@ -0,0 +1,149 @@
+#!/usr/bin/env python3
+
+"""
+Download ENDF/B-VII.1 ENDF and ACE files from NNDC and generate a full HDF5
+library with incident neutron, incident photon, and thermal scattering data.
+This data is used for OpenMC's regression test suite.
+"""
+
+import glob
+import os
+from pathlib import Path
+import tarfile
+import tempfile
+from urllib.parse import urljoin
+import zipfile
+
+import openmc.data
+from openmc._utils import download
+
+base_ace = 'http://www.nndc.bnl.gov/endf/b7.1/aceFiles/'
+base_endf = 'http://www.nndc.bnl.gov/endf/b7.1/zips/'
+files = [
+    (base_ace, 'ENDF-B-VII.1-neutron-293.6K.tar.gz', '9729a17eb62b75f285d8a7628ace1449'),
+    (base_ace, 'ENDF-B-VII.1-tsl.tar.gz', 'e17d827c92940a30f22f096d910ea186'),
+    (base_endf, 'ENDF-B-VII.1-neutrons.zip', 'e5d7f441fc4c92893322c24d1725e29c'),
+    (base_endf, 'ENDF-B-VII.1-photoat.zip', '5192f94e61f0b385cf536f448ffab4a4'),
+    (base_endf, 'ENDF-B-VII.1-atomic_relax.zip', 'fddb6035e7f2b6931e51a58fc754bd10')
+]
+
+
+def fix_zaid(table, old, new):
+    filename = os.path.join('tsl', table)
+    with open(filename, 'r') as fh:
+        text = fh.read()
+    text = text.replace(old, new, 1)
+    with open(filename, 'w') as fh:
+        fh.write(text)
+
+
+os.makedirs('nndc_hdf5/photon', exist_ok=True)
+
+with tempfile.TemporaryDirectory() as tmpdir:
+    # Save current working directory and temporarily change dir
+    pwd = os.getcwd()
+    os.chdir(tmpdir)
+
+    # =========================================================================
+    # Download files from NNDC server
+    for base, fname, checksum in files:
+        download(urljoin(base, fname), checksum)
+
+    # =========================================================================
+    # EXTRACT FILES FROM TGZ
+
+    for _, f, _ in files:
+        print('Extracting {}...'.format(f))
+        path = Path(f)
+        if path.suffix == '.gz':
+            with tarfile.open(f, 'r') as tgz:
+                if 'tsl' in f:
+                    tgz.extractall(path='tsl')
+                else:
+                    tgz.extractall()
+        elif path.suffix == '.zip':
+            zipfile.ZipFile(f).extractall()
+
+    # =========================================================================
+    # FIX ZAID ASSIGNMENTS FOR VARIOUS S(A,B) TABLES
+
+    print('Fixing ZAIDs for S(a,b) tables')
+    fix_zaid('bebeo.acer', '8016', '   0')
+    fix_zaid('obeo.acer', '4009', '   0')
+
+    library = openmc.data.DataLibrary()
+
+    # =========================================================================
+    # INCIDENT NEUTRON DATA
+
+    neutron_files = sorted(glob.glob('ENDF-B-VII.1-neutron-293.6K/*.ace'))
+    for f in neutron_files:
+        print('Converting {}...'.format(os.path.basename(f)))
+        data = openmc.data.IncidentNeutron.from_ace(f)
+
+        # Check for fission energy release data
+        endf_filename = 'neutrons/n-{:03}_{}_{:03}{}.endf'.format(
+            data.atomic_number,
+            data.atomic_symbol,
+            data.mass_number,
+            'm{}'.format(data.metastable) if data.metastable else ''
+        )
+        ev = openmc.data.endf.Evaluation(endf_filename)
+        if (1, 458) in ev.section:
+            endf_data = openmc.data.IncidentNeutron.from_endf(ev)
+            data.fission_energy = endf_data.fission_energy
+
+        # Add 0K elastic scattering data for select nuclides
+        if data.name in ('U235', 'U238', 'Pu239'):
+            data.add_elastic_0K_from_endf(endf_filename)
+
+        # Determine filename
+        outfile = os.path.join('nndc_hdf5', data.name + '.h5')
+        data.export_to_hdf5(outfile, 'w', 'earliest')
+
+        # Register with library
+        library.register_file(outfile)
+
+    # =========================================================================
+    # THERMAL SCATTERING DATA
+
+    thermal_files = sorted(glob.glob('tsl/*.acer'))
+    for f in thermal_files:
+        print('Converting {}...'.format(os.path.basename(f)))
+        data = openmc.data.ThermalScattering.from_ace(f)
+
+        # Determine filename
+        outfile = os.path.join('nndc_hdf5', data.name + '.h5')
+        data.export_to_hdf5(outfile, 'w', 'earliest')
+
+        # Register with library
+        library.register_file(outfile)
+
+    # =========================================================================
+    # INCIDENT PHOTON DATA
+
+    for z in range(1, 101):
+        element = openmc.data.ATOMIC_SYMBOL[z]
+        print('Generating HDF5 file for Z={} ({})...'.format(z, element))
+
+        # Generate instance of IncidentPhoton
+        photo_file = os.path.join('photoat', 'photoat-{:03}_{}_000.endf'.format(z, element))
+        atom_file = os.path.join('atomic_relax', 'atom-{:03}_{}_000.endf'.format(z, element))
+        data = openmc.data.IncidentPhoton.from_endf(photo_file, atom_file)
+
+        # Write HDF5 file and register it
+        outfile = os.path.join('nndc_hdf5', 'photon', element + '.h5')
+        data.export_to_hdf5(outfile, 'w', 'earliest')
+        library.register_file(outfile)
+
+    library.export_to_xml(os.path.join('nndc_hdf5', 'cross_sections.xml'))
+
+    # =========================================================================
+    # CREATE TARBALL AND MOVE BACK
+
+    test_tar = os.path.join(pwd, 'nndc_hdf5_test.tar.xz')
+    with tarfile.open(test_tar, 'w:xz') as txz:
+        txz.add('nndc_hdf5')
+
+    # Change back to original directory
+    os.chdir(pwd)