Merge branch 'release-v0.5.4' into develop

docs/source/devguide/statepoint.rst

@@ -4,6 +4,296 @@
 State Point Binary File Specifications
 ======================================
 
+-----------
+Revision 11
+-----------
+
+**integer(4) FILETYPE_STATEPOINT**
+
+    Flags whether this file is a statepoint file or a particle restart file.
+
+**integer(4) REVISION_STATEPOINT**
+
+    Revision of the binary state point file. Any time a change is made in the
+    format of the state-point file, this integer is incremented.
+
+**integer(4) VERSION_MAJOR**
+
+    Major version number for OpenMC
+
+**integer(4) VERSION_MINOR**
+
+    Minor version number for OpenMC
+
+**integer(4) VERSION_RELEASE**
+
+    Release version number for OpenMC
+
+**character(19) time_stamp**
+
+    Date and time the state point was written.
+
+**character(255) path**
+
+    Absolute path to directory containing input files.
+
+**integer(8) seed**
+
+    Pseudo-random number generator seed.
+
+**integer(4) run_mode**
+
+    run mode used. The modes are described in constants.F90.
+
+**integer(8) n_particles**
+
+    Number of particles used per generation.
+
+**integer(4) n_batches**
+
+    Total number of batches (active + inactive).
+
+**integer(4) current_batch**
+
+    The number of batches already simulated.
+
+if (run_mode == MODE_EIGENVALUE)
+
+    **integer(4) n_inactive**
+
+        Number of inactive batches
+
+    **integer(4) gen_per_batch**
+
+        Number of generations per batch for criticality calculations
+
+    *do i = 1, current_batch \* gen_per_batch*
+
+        **real(8) k_generation(i)**
+
+             k-effective for the i-th total generation
+
+    *do i = 1, current_batch \* gen_per_batch*
+
+        **real(8) entropy(i)**
+
+            Shannon entropy for the i-th total generation
+
+    **real(8) k_col_abs**
+
+        Sum of product of collision/absorption estimates of k-effective
+
+    **real(8) k_col_tra**
+
+        Sum of product of collision/track-length estimates of k-effective
+
+    **real(8) k_abs_tra**
+
+        Sum of product of absorption/track-length estimates of k-effective
+
+    **real(8) k_combined(2)**
+
+        Mean and standard deviation of a combined estimate of k-effective
+
+    **integer(4) cmfd_on**
+
+        Flag that cmfd is on
+
+    if (cmfd_on)
+
+        **integer(4) cmfd % indices**
+
+            Indices for cmfd mesh (i,j,k,g)
+
+        **real(8) cmfd % k_cmfd(1:current_batch)**
+
+            CMFD eigenvalues
+
+        **real(8) cmfd % src(1:G,1:I,1:J,1:K)**
+
+            CMFD fission source
+
+        **real(8) cmfd % entropy(1:current_batch)**
+
+            CMFD estimate of Shannon entropy
+
+        **real(8) cmfd % balance(1:current_batch)**
+
+            RMS of the residual neutron balance equation on CMFD mesh
+
+        **real(8) cmfd % dom(1:current_batch)**
+
+            CMFD estimate of dominance ratio
+
+        **real(8) cmfd % scr_cmp(1:current_batch)**
+
+            RMS comparison of difference between OpenMC and CMFD fission source
+
+**integer(4) n_meshes**
+
+    Number of meshes in tallies.xml file
+
+*do i = 1, n_meshes*
+
+    **integer(4) meshes(i) % id**
+
+        Unique ID of mesh.
+
+    **integer(4) meshes(i) % type**
+
+        Type of mesh.
+
+    **integer(4) meshes(i) % n_dimension**
+
+        Number of dimensions for mesh (2 or 3).
+
+    **integer(4) meshes(i) % dimension(:)**
+
+        Number of mesh cells in each dimension.
+
+    **real(8) meshes(i) % lower_left(:)**
+
+        Coordinates of lower-left corner of mesh.
+
+    **real(8) meshes(i) % upper_right(:)**
+
+        Coordinates of upper-right corner of mesh.
+
+    **real(8) meshes(i) % width(:)**
+
+        Width of each mesh cell in each dimension.
+
+**integer(4) n_tallies**
+
+*do i = 1, n_tallies*
+
+    **integer(4) tallies(i) % id**
+
+        Unique ID of tally.
+
+    **integer(4) tallies(i) % n_realizations**
+
+        Number of realizations for the i-th tally.
+
+    **integer(4) size(tallies(i) % scores, 1)**
+
+        Total number of score bins for the i-th tally
+
+    **integer(4) size(tallies(i) % scores, 2)**
+
+        Total number of filter bins for the i-th tally
+
+    **integer(4) tallies(i) % n_filters**
+
+    *do j = 1, tallies(i) % n_filters*
+
+        **integer(4) tallies(i) % filter(j) % type**
+
+            Type of tally filter.
+
+        **integer(4) tallies(i) % filter(j) % n_bins**
+
+            Number of bins for filter.
+
+        **integer(4)/real(8) tallies(i) % filter(j) % bins(:)**
+
+            Value for each filter bin of this type.
+
+    **integer(4) tallies(i) % n_nuclide_bins**
+
+        Number of nuclide bins. If none are specified, this is just one.
+
+    *do j = 1, tallies(i) % n_nuclide_bins*
+
+        **integer(4) tallies(i) % nuclide_bins(j)**
+
+            Values of specified nuclide bins
+
+    **integer(4) tallies(i) % n_score_bins**
+
+        Number of scoring bins.
+
+    *do j = 1, tallies(i) % n_score_bins*
+
+        **integer(4) tallies(i) % score_bins(j)**
+
+            Values of specified scoring bins (e.g. SCORE_FLUX).
+            
+    *do j = 1, tallies(i) % n_score_bins*
+
+        **integer(4) tallies(i) % scatt_order(j)**
+
+            Scattering Order specified scoring bins.
+            
+    **integer(4) tallies(i) % n_score_bins**
+
+        Number of scoring bins without accounting for those added by
+        the scatter-pn command.
+
+**integer(4) source_present**
+
+    Flag indicated if source bank is present in the file
+
+**integer(4) n_realizations**
+
+    Number of realizations for global tallies.
+
+**integer(4) N_GLOBAL_TALLIES**
+
+    Number of global tally scores
+
+*do i = 1, N_GLOBAL_TALLIES*
+
+    **real(8) global_tallies(i) % sum**
+
+        Accumulated sum for the i-th global tally
+
+    **real(8) global_tallies(i) % sum_sq**
+
+        Accumulated sum of squares for the i-th global tally
+
+**integer(4) tallies_on**
+
+    Flag indicated if tallies are present in the file.
+
+if (tallies_on > 0)
+
+    *do i = 1, n_tallies*
+
+        *do k = 1, size(tallies(i) % scores, 2)*
+
+            *do j = 1, size(tallies(i) % scores, 1)*
+
+                **real(8) tallies(i) % scores(j,k) % sum**
+            
+                    Accumulated sum for the j-th score and k-th filter of the
+                    i-th tally
+
+                **real(8) tallies(i) % scores(j,k) % sum_sq**
+
+                    Accumulated sum of squares for the j-th score and k-th
+                    filter of the i-th tally
+
+if (run_mode == MODE_EIGENVALUE and source_present)
+
+    *do i = 1, n_particles*
+
+        **real(8) source_bank(i) % wgt**
+
+            Weight of the i-th source particle
+
+        **real(8) source_bank(i) % xyz(1:3)**
+
+            Coordinates of the i-th source particle.
+
+        **real(8) source_bank(i) % uvw(1:3)**
+
+            Direction of the i-th source particle
+
+        **real(8) source_bank(i) % E**
+
+            Energy of the i-th source particle.
+
 -----------
 Revision 10 
 -----------

docs/source/releasenotes/notes_0.5.4.rst

@@ -4,10 +4,6 @@
 Release Notes for OpenMC 0.5.4
 ==============================
 
-.. note::
-    These release notes are for an upcoming release of OpenMC and are still
-    subject to change.
-
 -------------------
 System Requirements
 -------------------
@@ -21,16 +17,17 @@ the problem at hand (mostly on the number of nuclides in the problem).
 New Features
 ------------
 
-- New XML parsing backend (FoX)
+- Source sites outside geometry are resampled
+- XML-Fortran backend replaced by FoX XML
 - Ability to write particle track files
 - Handle lost particles more gracefully (via particle track files)
-- Source sites outside geometry are resampled
 - Multiple random number generator streams
-- plot_mesh_tally.py utility converted to use Tkinter rather than PyQt
+- Mesh tally plotting utility converted to use Tkinter rather than PyQt
 - Script added to download ACE data from NNDC
 - Mixed ASCII/binary cross_sections.xml now allowed
 - Expanded options for writing source bank
 - Re-enabled ability to use source file as starting source
+- S(a,b) recalculation avoided when same nuclide and S(a,b) table are accessed
 
 ---------
 Bug Fixes
@@ -41,12 +38,16 @@ Bug Fixes
 - 8884fb_: Check for all ZAIDs for S(a,b) tables
 - b38af0_: Fix XML reading on multiple levels of input
 - d28750_: Fix bug in convert_xsdir.py
+- cf567c_: ENDF/B-VI data checked for compatibility
+- 6b9461_: Fix p_valid sampling inside of sample_energy
 
 .. _32c03c: https://github.com/mit-crpg/openmc/commit/32c03c
 .. _c71ef5: https://github.com/mit-crpg/openmc/commit/c71ef5
 .. _8884fb: https://github.com/mit-crpg/openmc/commit/8884fb
 .. _b38af0: https://github.com/mit-crpg/openmc/commit/b38af0
 .. _d28750: https://github.com/mit-crpg/openmc/commit/d28750
+.. _cf567c: https://github.com/mit-crpg/openmc/commit/cf567c
+.. _6b9461: https://github.com/mit-crpg/openmc/commit/6b9461
 
 ------------
 Contributors

docs/source/usersguide/input.rst

@@ -414,6 +414,8 @@ attributes/sub-elements:
     source bank will be available. It should be noted that a user can set both 
     this element to "true" and specify batches to write a permanent source bank.
 
+    *Default*: false
+
 ``<survival_biasing>`` Element
 ------------------------------
 

src/cmfd_loss_operator.F90

@@ -396,7 +396,7 @@ contains
   end subroutine indices_to_matrix
 
 !===============================================================================
-! MATRIX_TO_INDICES converts a matrix index to spatial and group indicies
+! MATRIX_TO_INDICES converts a matrix index to spatial and group indices
 !===============================================================================
 
   subroutine matrix_to_indices(irow, g, i, j, k, ng, nx, ny, nz)

src/constants.F90

@@ -8,7 +8,7 @@ module constants
   ! OpenMC major, minor, and release numbers
   integer, parameter :: VERSION_MAJOR   = 0
   integer, parameter :: VERSION_MINOR   = 5
-  integer, parameter :: VERSION_RELEASE = 3
+  integer, parameter :: VERSION_RELEASE = 4
 
   ! Revision numbers for binary files
   integer, parameter :: REVISION_STATEPOINT       = 11

src/global.F90

@@ -359,7 +359,7 @@ module global
   logical :: cmfd_tally_on       = .true. 
 
   ! CMFD display info
-  character(len=25) :: cmfd_display
+  character(len=25) :: cmfd_display = 'balance'
 
   ! Information about state points to be written
   integer :: n_state_points = 0

src/input_xml.F90

@@ -685,7 +685,10 @@ contains
         call get_node_value(node_sp, "overwrite_latest", temp_str)
         call lower_case(temp_str)
         if (trim(temp_str) == 'true' .or. &
-             trim(temp_str) == '1') source_latest = .true.
+             trim(temp_str) == '1') then
+          source_latest = .true.
+          source_separate = .true.
+        end if
       end if
     else
       ! If no <source_point> tag was present, by default we keep source bank in

src/physics.F90

@@ -1331,19 +1331,17 @@ contains
     ! SAMPLE ENERGY DISTRIBUTION IF THERE ARE MULTIPLE
 
     if (associated(edist % next)) then
-      if (edist % p_valid % n_regions > 0) then
-        p_valid = interpolate_tab1(edist % p_valid, E_in)
+      p_valid = interpolate_tab1(edist % p_valid, E_in)
 
-        if (prn() > p_valid) then
-          if (edist % law == 44 .or. edist % law == 61) then
-            call sample_energy(edist%next, E_in, E_out, mu_out)
-          elseif (edist % law == 66) then
-            call sample_energy(edist%next, E_in, E_out, A=A, Q=Q)
-          else
-            call sample_energy(edist%next, E_in, E_out)
-          end if
-          return
+      if (prn() > p_valid) then
+        if (edist % law == 44 .or. edist % law == 61) then
+          call sample_energy(edist%next, E_in, E_out, mu_out)
+        elseif (edist % law == 66) then
+          call sample_energy(edist%next, E_in, E_out, A=A, Q=Q)
+        else
+          call sample_energy(edist%next, E_in, E_out)
         end if
+        return
       end if
     end if
 

src/state_point.F90

@@ -104,7 +104,7 @@ contains
         ! Write out CMFD info
         if (cmfd_on) then
           call sp % write_data(1, "cmfd_on")
-          call sp % write_data(cmfd % indices, "indicies", length=4, group="cmfd")
+          call sp % write_data(cmfd % indices, "indices", length=4, group="cmfd")
           call sp % write_data(cmfd % k_cmfd, "k_cmfd", length=current_batch, &
                group="cmfd")
           call sp % write_data(cmfd % cmfd_src, "cmfd_src", &
@@ -230,13 +230,13 @@ contains
 
       end do TALLY_METADATA
 
-    end if
+      ! Indicate where source bank is stored in statepoint
+      if (source_separate) then
+        call sp % write_data(0, "source_present")
+      else
+        call sp % write_data(1, "source_present")
+      end if
 
-    ! Indicate where source bank is stored in statepoint
-    if (source_separate) then
-      call sp % write_data(0, "source_present")
-    else
-      call sp % write_data(1, "source_present")
     end if
 
     ! Check for the no-tally-reduction method
@@ -517,7 +517,6 @@ contains
 
   subroutine load_state_point()
 
-    character(MAX_FILE_LEN) :: filename
     character(MAX_FILE_LEN) :: path_temp
     character(19)           :: current_time
     integer                 :: i
@@ -599,7 +598,7 @@ contains
 
       ! Write out CMFD info
       if (int_array(1) == 1) then
-        call sp % read_data(cmfd % indices, "indicies", length=4, group="cmfd")
+        call sp % read_data(cmfd % indices, "indices", length=4, group="cmfd")
         call sp % read_data(cmfd % k_cmfd, "k_cmfd", length=restart_batch, &
              group="cmfd")
         length = cmfd % indices([4,1,2,3])
@@ -790,7 +789,7 @@ contains
         call sp % file_close()
 
         ! Write message
-        message = "Loading source file " // trim(filename) // "..."
+        message = "Loading source file " // trim(path_source_point) // "..."
         call write_message(1)
 
         ! Open source file 

src/utils/statepoint.py

@@ -195,7 +195,7 @@ class StatePoint(object):
             # Read CMFD information
             cmfd_present = self._get_int(path='cmfd_on')[0]
             if cmfd_present == 1:
-                self.cmfd_indices = self._get_int(4, path='cmfd/indicies')
+                self.cmfd_indices = self._get_int(4, path='cmfd/indices')
                 self.k_cmfd = self._get_double(self.current_batch,
                               path='cmfd/k_cmfd')
                 self.cmfd_src = self._get_double_array(np.product(self.cmfd_indices),

tests/test_natural_element/results_true.dat

@@ -1,2 +1,2 @@
 k-combined:
-1.012443E+00 2.162448E-02
+1.010190E+00 1.740589E-02

tests/test_salphabeta_multiple/results_true.dat

@@ -1,2 +1,2 @@
 k-combined:
-9.761880E-01 9.170415E-03
+9.701793E-01 8.482149E-03

tests/test_sourcepoint_latest/settings.xml

@@ -1,7 +1,7 @@
 <?xml version="1.0"?>
 <settings>
 
-  <source_point batches="0" separate="true" overwrite_latest="true"/>
+  <source_point batches="0" overwrite_latest="true"/>
 
   <eigenvalue>
     <batches>10</batches>

tests/test_void/results_true.dat

@@ -1,2 +1,2 @@
 k-combined:
-1.010313E+00 3.162080E-02
+1.006312E+00 3.000112E-02