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Merge pull request #1100 from liangjg/wmp_v1.1

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Minor updates on windowed multipole library format
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Paul Romano 2018-10-21 12:16:37 -05:00 • committed by GitHub
commit 99f5ac3b69
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10 changed files with 122 additions and 67 deletions
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11
docs/source/io_formats/data_wmp.rst
View file

@ -4,10 +4,15 @@
Windowed Multipole Library Format
=================================
**/version** (*char[]*)
The format version of the file. The current version is "v1.0"
**/**
:Attributes: - **filetype** (*char[]*) -- String indicating the type of file
- **version** (*int[2]*) -- Major and minor version of the data
**/<nuclide name>/**
:Datasets:
**/nuclide/**
- **broaden_poly** (*int[]*)
If 1, Doppler broaden curve fit for window with corresponding index.
If 0, do not.

2
examples/jupyter/nuclear-data.ipynb
View file

@ -1466,7 +1466,7 @@
},
"outputs": [],
"source": [
"url = 'https://github.com/mit-crpg/WMP_Library/releases/download/v1.0/092238.h5'\n",
"url = 'https://github.com/mit-crpg/WMP_Library/releases/download/v1.1/092238.h5'\n",
"filename, headers = urllib.request.urlretrieve(url, '092238.h5')"
]
},

4
openmc/data/__init__.py
View file

@ -4,7 +4,9 @@ HDF5_VERSION_MINOR = 0
HDF5_VERSION = (HDF5_VERSION_MAJOR, HDF5_VERSION_MINOR)
# Version of WMP nuclear data format
WMP_VERSION = 'v1.0'
WMP_VERSION_MAJOR = 1
WMP_VERSION_MINOR = 1
WMP_VERSION = (WMP_VERSION_MAJOR, WMP_VERSION_MINOR)
from .data import *

58
openmc/data/multipole.py
View file

@ -4,7 +4,7 @@ from math import exp, erf, pi, sqrt
import h5py
import numpy as np
from . import WMP_VERSION
from . import WMP_VERSION, WMP_VERSION_MAJOR
from .data import K_BOLTZMANN
import openmc.checkvalue as cv
from openmc.mixin import EqualityMixin
@ -133,6 +133,8 @@ class WindowedMultipole(EqualityMixin):
Parameters
----------
name : str
Name of the nuclide using the GND naming convention
Attributes
----------
@ -171,7 +173,8 @@ class WindowedMultipole(EqualityMixin):
a/E + b/sqrt(E) + c + d sqrt(E) + ...
"""
def __init__(self):
def __init__(self, name):
self.name = name
self.spacing = None
self.sqrtAWR = None
self.E_min = None
@ -181,6 +184,10 @@ class WindowedMultipole(EqualityMixin):
self.broaden_poly = None
self.curvefit = None
@property
def name(self):
return self._name
@property
def fit_order(self):
return self.curvefit.shape[1] - 1
@ -221,6 +228,11 @@ class WindowedMultipole(EqualityMixin):
def curvefit(self):
return self._curvefit
@name.setter
def name(self, name):
cv.check_type('name', name, str)
self._name = name
@spacing.setter
def spacing(self, spacing):
if spacing is not None:
@ -322,17 +334,25 @@ class WindowedMultipole(EqualityMixin):
group = group_or_filename
else:
h5file = h5py.File(group_or_filename, 'r')
try:
version = h5file['version'].value.decode()
except AttributeError:
version = h5file['version'].value[0].decode()
if version != WMP_VERSION:
raise ValueError('The given WMP data uses version '
+ version + ' whereas your installation of the OpenMC '
'Python API expects version ' + WMP_VERSION)
group = h5file['nuclide']
out = cls()
# Make sure version matches
if 'version' in h5file.attrs:
major, minor = h5file.attrs['version']
if major != WMP_VERSION_MAJOR:
raise IOError(
'WMP data format uses version {}. {} whereas your '
'installation of the OpenMC Python API expects version '
'{}.x.'.format(major, minor, WMP_VERSION_MAJOR))
else:
raise IOError(
'WMP data does not indicate a version. Your installation of '
'the OpenMC Python API expects version {}.x data.'
.format(WMP_VERSION_MAJOR))
group = list(h5file.values())[0]
name = group.name[1:]
out = cls(name)
# Read scalars.
@ -478,13 +498,16 @@ class WindowedMultipole(EqualityMixin):
fun = np.vectorize(lambda x: self._evaluate(x, T))
return fun(E)
def export_to_hdf5(self, path, libver='earliest'):
def export_to_hdf5(self, path, mode='a', libver='earliest'):
"""Export windowed multipole data to an HDF5 file.
Parameters
----------
path : str
Path to write HDF5 file to
mode : {'r', r+', 'w', 'x', 'a'}
Mode that is used to open the HDF5 file. This is the second argument
to the :class:`h5py.File` constructor.
libver : {'earliest', 'latest'}
Compatibility mode for the HDF5 file. 'latest' will produce files
that are less backwards compatible but have performance benefits.
@ -492,12 +515,11 @@ class WindowedMultipole(EqualityMixin):
"""
# Open file and write version.
with h5py.File(path, 'w', libver=libver) as f:
f.create_dataset('version', (1, ), dtype='S10')
f['version'][:] = WMP_VERSION.encode('ASCII')
with h5py.File(path, mode, libver=libver) as f:
f.attrs['filetype'] = np.string_('data_wmp')
f.attrs['version'] = np.array(WMP_VERSION)
# Make a nuclide group.
g = f.create_group('nuclide')
g = f.create_group(self.name)
# Write scalars.
g.create_dataset('spacing', data=np.array(self.spacing))

6
scripts/openmc-get-multipole-data
View file

@ -29,9 +29,9 @@ parser.add_argument('-b', '--batch', action='store_true',
args = parser.parse_args()
baseUrl = 'https://github.com/mit-crpg/WMP_Library/releases/download/v1.0/'
files = ['WMP_Library_v1.0.tar.gz']
checksums = ['22cb675734cfccb278dffd40dcfbf26a']
baseUrl = 'https://github.com/mit-crpg/WMP_Library/releases/download/v1.1/'
files = ['WMP_Library_v1.1.tar.gz']
checksums = ['8523895928dd6ba63fba803e3a45d4f3']
block_size = 16384
# ==============================================================================

4
src/constants.F90
View file

@ -17,6 +17,9 @@ module constants
! HDF5 data format
integer, parameter :: HDF5_VERSION(2) = [1, 0]
! WMP data format
integer, parameter :: WMP_VERSION(2) = [1, 1]
! Version numbers for binary files
integer, parameter :: VERSION_STATEPOINT(2) = [17, 0]
integer, parameter :: VERSION_PARTICLE_RESTART(2) = [2, 0]
@ -25,7 +28,6 @@ module constants
integer, parameter :: VERSION_VOLUME(2) = [1, 0]
integer, parameter :: VERSION_VOXEL(2) = [1, 0]
integer, parameter :: VERSION_MGXS_LIBRARY(2) = [1, 0]
character(10), parameter :: VERSION_MULTIPOLE = "v1.0"
! ============================================================================
! ADJUSTABLE PARAMETERS

21
src/input_xml.F90
View file

@ -22,6 +22,7 @@ module input_xml
use mgxs_data, only: create_macro_xs, read_mgxs
use mgxs_interface
use nuclide_header
use multipole_header
use output, only: title, header, print_plot
use photon_header
use plot_header
@ -3110,7 +3111,9 @@ contains
logical :: file_exists ! Does multipole library exist?
character(7) :: readable ! Is multipole library readable?
character(MAX_FILE_LEN) :: filename ! Path to multipole xs library
character(MAX_FILE_LEN) :: filename ! Path to multipole xs library
integer(HID_T) :: file_id
integer(HID_T) :: group_id
! For the time being, and I know this is a bit hacky, we just assume
! that the file will be ZZZAAAmM.h5.
@ -3136,14 +3139,22 @@ contains
end if
! Display message
call write_message("Loading Multipole XS table: " // filename, 6)
call write_message("Loading Windowed Multipole XS from " // filename, 6)
! Open file and make sure version is sufficient
file_id = file_open(filename, 'r')
call check_wmp_version(file_id)
! Read nuclide data from HDF5
group_id = open_group(file_id, nuc % name)
allocate(nuc % multipole)
! Call the read routine
call nuc % multipole % from_hdf5(filename)
call nuc % multipole % from_hdf5(group_id)
nuc % mp_present = .true.
! Close the group and file.
call close_group(group_id)
call file_close(file_id)
end associate
end subroutine read_multipole_data

77
src/multipole_header.F90
View file

@ -1,8 +1,9 @@
module multipole_header
use constants
use error, only: fatal_error
use hdf5_interface
use error, only: fatal_error
use string, only: to_str
implicit none
@ -30,17 +31,15 @@ module multipole_header
type MultipoleArray
!=========================================================================
character(20) :: name ! name of nuclide, e.g. U235
! Isotope Properties
logical :: fissionable ! Is this isotope fissionable?
complex(8), allocatable :: data(:,:) ! Poles and residues
real(8) :: sqrtAWR ! Square root of the atomic
! weight ratio
logical :: fissionable ! Is this isotope fissionable?
complex(8), allocatable :: data(:,:) ! Poles and residues
real(8) :: sqrtAWR ! Square root of the atomic
! weight ratio
!=========================================================================
! Windows
integer :: fit_order ! Order of the fit. 1 linear,
! 2 quadratic, etc.
real(8) :: E_min ! Start energy for the windows
@ -53,11 +52,9 @@ module multipole_header
real(8), allocatable :: curvefit(:,:,:) ! Contains the fitting function.
! (reaction type, coeff index,
! window index)
integer, allocatable :: broaden_poly(:) ! if 1, broaden, if 0, don't.
contains
procedure :: from_hdf5 => multipole_from_hdf5
end type MultipoleArray
@ -65,29 +62,22 @@ module multipole_header
contains
!===============================================================================
! FROM_HDF5 loads multipole data from an HDF5 file.
! FROM_HDF5 loads multipole data from a HDF5 file.
!===============================================================================
subroutine multipole_from_hdf5(this, filename)
subroutine multipole_from_hdf5(this, group_id)
class(MultipoleArray), intent(inout) :: this
character(len=*), intent(in) :: filename
integer(HID_T), intent(in) :: group_id
character(len=10) :: version
integer :: n_poles, n_residues, n_windows
integer(HSIZE_T) :: dims_1d(1), dims_2d(2), dims_3d(3)
integer(HID_T) :: file_id
integer(HID_T) :: group_id
integer(HID_T) :: dset
! Open file for reading and move into the /isotope group
file_id = file_open(filename, 'r', parallel=.true.)
group_id = open_group(file_id, "/nuclide")
! Get name of nuclide from group
this % name = get_name(group_id)
! Check the file version number.
call read_dataset(version, file_id, "version")
if (version /= VERSION_MULTIPOLE) call fatal_error("The current multipole&
& format version is " // trim(VERSION_MULTIPOLE) // " but the file "&
// trim(filename) // " uses version " // trim(version) // ".")
! Get rid of leading '/'
this % name = trim(this % name(2:))
! Read scalar values.
call read_dataset(this % spacing, group_id, "spacing")
@ -121,8 +111,8 @@ contains
dset = open_dataset(group_id, "broaden_poly")
call get_shape(dset, dims_1d)
if (dims_1d(1) /= n_windows) call fatal_error("broaden_poly array shape is&
&not consistent with the windows array shape in multipole library"&
// trim(filename) // ".")
&not consistent with the windows array shape in WMP library for"&
// trim(this % name) // ".")
allocate(this % broaden_poly(n_windows))
call read_dataset(this % broaden_poly, dset)
call close_dataset(dset)
@ -131,15 +121,38 @@ contains
dset = open_dataset(group_id, "curvefit")
call get_shape(dset, dims_3d)
if (dims_3d(3) /= n_windows) call fatal_error("curvefit array shape is not&
&consistent with the windows array shape in multipole library"&
// trim(filename) // ".")
&consistent with the windows array shape in WMP library for"&
// trim(this % name) // ".")
allocate(this % curvefit(dims_3d(1), dims_3d(2), dims_3d(3)))
call read_dataset(this % curvefit, dset)
call close_dataset(dset)
this % fit_order = int(dims_3d(2), 4) - 1
! Close the group and file.
call close_group(group_id)
call file_close(file_id)
end subroutine multipole_from_hdf5
!===============================================================================
! CHECK_WMP_VERSION checks for the right version of WMP data within HDF5
! files
!===============================================================================
subroutine check_wmp_version(file_id)
integer(HID_T), intent(in) :: file_id
integer, allocatable :: version(:)
if (attribute_exists(file_id, 'version')) then
call read_attribute(version, file_id, 'version')
if (version(1) /= WMP_VERSION(1)) then
call fatal_error("WMP data format uses version " // trim(to_str(&
version(1))) // "." // trim(to_str(version(2))) // " whereas &
&your installation of OpenMC expects version " // trim(to_str(&
WMP_VERSION(1))) // ".x data.")
end if
else
call fatal_error("WMP data does not indicate a version. Your &
&installation of OpenMC expects version " // trim(to_str(&
WMP_VERSION(1))) // ".x data.")
end if
end subroutine check_wmp_version
end module multipole_header

2
src/nuclide_header.F90
View file

@ -53,7 +53,7 @@ module nuclide_header
type :: Nuclide
! Nuclide meta-data
character(20) :: name ! name of nuclide, e.g. U235.71c
character(20) :: name ! name of nuclide, e.g. U235
integer :: Z ! atomic number
integer :: A ! mass number
integer :: metastable ! metastable state

4
tools/ci/download-xs.sh
View file

@ -14,6 +14,6 @@ fi
# Download multipole library
if [[ ! -e $HOME/WMP_Library/092235.h5 ]]; then
wget -q https://github.com/mit-crpg/WMP_Library/releases/download/v1.0/WMP_Library_v1.0.tar.gz
tar -C $HOME -xzf WMP_Library_v1.0.tar.gz
wget -q https://github.com/mit-crpg/WMP_Library/releases/download/v1.1/WMP_Library_v1.1.tar.gz
tar -C $HOME -xzf WMP_Library_v1.1.tar.gz
fi