import from dgcode ncrystaldev git: candidate for version 3.9.2

CHANGELOG

@@ -1,3 +1,9 @@
+v3.9.2 2024-08-19
+     * Prevent rare error in the MiniMC framework, which happened when acos was
+       evaluated on a value which due to numerical instabilities was ever so
+       slightly larger than one.
+     * Minor tweaks to MMC parsing and plotting code.
+
 v3.9.1 2024-08-16
      * Add missing _hklobjects.py file which was left out by mistake. Thus
        making the newly introduced info.hklObjects() function actually work.
@@ -64,11 +70,12 @@ v3.9.0 2024-08-12
        show all output from NCrystal in some dedicated text box).
      * NCrystal has been updated to work with latest versions of Numpy, Clang,
        GCC, Python, Gemmi, and Spglib. Additionally work has started to support
-       Intel OneAPI compilers and Microsoft VSCode, although more work is needed
-       to finalise this. As part of these efforts, the ABI had to be broken in
-       some places, since for instance Microsoft VSCode did not support all the
-       data structures used previously (for instance, VSCode's `std::vector`
-       does not accept move-only objects like `std::unique_ptr`).
+       Intel OneAPI compilers and Microsoft VisualStudio, although more work is
+       needed to finalise this. As part of these efforts, the ABI had to be
+       broken in some places, since for instance Microsoft VisualStudio did not
+       support all the data structures used previously (for instance,
+       VisualStudio `std::vector` does not accept move-only objects like
+       `std::unique_ptr`).
      * This concludes the highlights in this changelog entry - refer to the
        following items for more detailed information about specific changes.
      * Several speedups of the phonon convolution calculation code was
@@ -87,15 +94,16 @@ v3.9.0 2024-08-12
        function, the NCrystal.enableFactoryThreads Python function, or the
        ncrystal_enable_factory_threadpool C function.
      * Build NCrystal library with -fno-math-errno (github issue #169).
-     * Several non-trivial fixes were implemented to prepare for MS VSCode and
-       Intel oneapi compilation support. This breaks ABI.
+     * Several non-trivial fixes were implemented to prepare for MS VisualStudio
+       and Intel oneapi compilation support. This breaks ABI.
      * Apply -fp-model=precise for intel oneapi compiler.
      * Change C++ DynamicInfoList type from
        std::vector<std::unique_ptr<DynamicInfo>> to typedef
-       SmallVector<std::unique_ptr<DynamicInfo>,4>, since VSCode apparently does
-       not support std::vector's with move-only objects. This in principle
-       breaks the ABI and API, but is deemed necessary. A few other types in
-       internal non-API headers were changed as well for the same reason.
+       SmallVector<std::unique_ptr<DynamicInfo>,4>, since VisualStudio
+       apparently does not support std::vector's with move-only objects. This in
+       principle breaks the ABI and API, but is deemed necessary. A few other
+       types in internal non-API headers were changed as well for the same
+       reason.
      * Fix build error due to ODR violation in the TopLvlVar type.
      * Removed noexcept from C++ functions where it should not have been added
        (e.g. those used for streaming to std::ostream).
@@ -134,6 +142,9 @@ v3.9.0 2024-08-12
        feature is for now kept out of the documentation, but can be tested with:
        "nctool --bench --help".
      * Updated year in copyright notice in all files.
+     * Info objects gets a new .hklObjects() method which returns HKL list
+       information in a more object oriented and convenient format than the
+       existing .hklList(). See issue #164 for more details.
 
 v3.8.2 2024-04-30
      * Add importlib_metadata as python build dependency for Python < 3.8.

CMakeLists.txt

@@ -86,7 +86,7 @@ endif()
 
 cmake_policy( SET CMP0048 NEW )#Not sure if this is really needed
 
-project( NCrystal VERSION 3.9.1 ${_project_metadata} )
+project( NCrystal VERSION 3.9.2 ${_project_metadata} )
 
 unset( _project_metadata )
 

NCrystal/__init__.py

@@ -54,7 +54,7 @@
 
 #NB: Synchronize meta-data below with fields in setup.py+template_setup.py.in meta data:
 __license__ = "Apache 2.0, http://www.apache.org/licenses/LICENSE-2.0"
-__version__ = '3.9.1'
+__version__ = '3.9.2'
 __status__ = "Production"
 __author__ = "NCrystal developers (Thomas Kittelmann, Xiao Xiao Cai)"
 __copyright__ = "Copyright 2015-2024 %s"%__author__

NCrystal/_mmc.py

@@ -439,7 +439,14 @@ def calcfrac(h):
             if title:
                 plt.title(title)
 
-            plt.suptitle(self.cfgstr)
+            suptitle_fs = 'medium'
+            if len(self.cfgstr)>40:
+                suptitle_fs = 'small'
+            if len(self.cfgstr)>80:
+                suptitle_fs = 'x-small'
+            if len(self.cfgstr)>101:
+                suptitle_fs = 'xx-small'
+            plt.suptitle(self.cfgstr,fontsize=suptitle_fs)
 
             absfracstr = 'unknown fraction'
             if tot_integral_with_absorption and tot_integral:
@@ -448,6 +455,7 @@ def calcfrac(h):
             plt.plot([], [], ' ', label="Absorbed %s"%absfracstr)
 
             legargs = {}
+
             _plt_final(do_grid = do_grid,
                        do_legend = do_legend,
                        do_show = do_show,
@@ -505,17 +513,26 @@ def _parse_unit(valstr,unitmap):
 
 def _parse_energy( valstr ):
     v,u,uv = _parse_unit( valstr, _energy_units )
+    if v is not None and u is None and uv is None:
+        from .exceptions import NCBadInput
+        raise NCBadInput('Invalid energy specification (missing unit'
+                         f' like Aa or eV): "{valstr}"')
     if v is None:
         from .exceptions import NCBadInput
         raise NCBadInput(f'Invalid energy specification: "{valstr}"')
-    if u.lower() in ('aa','angstrom'):
+    if u is not None and u.lower() in ('aa','angstrom'):
         from .constants import wl2ekin
         return wl2ekin(v)
     v *= uv
     return v
 
 def _parse_length( valstr, mfp = None ):
     v,u,uv = _parse_unit( valstr, _length_units )
+    if v is not None and u is None and uv is None:
+        from .exceptions import NCBadInput
+        _ex0="mfp" if mfp is not None else "mm"
+        raise NCBadInput('Invalid length specification (missing unit like '
+                         f'{_ex0} or cm): "{valstr}"')
     if v is None:
         from .exceptions import NCBadInput
         raise NCBadInput(f'Invalid length specification: "{valstr}"')
@@ -564,7 +581,8 @@ def _round2digits(x):
 def quick_diffraction_pattern( cfgstr, *,
                                neutron_energy,
                                material_thickness,
-                               nstat = 'auto' ):
+                               nstat = 'auto',
+                               nthreads = 'auto' ):
 
     ### TODO: change c-api and use:
     ###    from .misc import MaterialSource
@@ -598,7 +616,8 @@ def simfct( n, cfgstr ):
                                           geomcfg = f'sphere;r={r_meter}',
                                           srccfg = (f'constant;ekin={neutron_energy_eV}'
                                                     f';n={n};z={-r_meter*(1-1e-13)}'),
-                                          tally_detail_lvl = 2
+                                          tally_detail_lvl = 2,
+                                          nthreads = nthreads
                                          )
         t1 = time.time()
         return t1-t0, res

VERSION

@@ -1 +1 @@
-3.9.1
+3.9.2

ncrystal_core/include/NCrystal/NCVersion.hh

@@ -39,9 +39,9 @@
 
 #define NCRYSTAL_VERSION_MAJOR 3
 #define NCRYSTAL_VERSION_MINOR 9
-#define NCRYSTAL_VERSION_PATCH 1
-#define NCRYSTAL_VERSION   3009001 /* (1000000*MAJOR+1000*MINOR+PATCH)   */
-#define NCRYSTAL_VERSION_STR "3.9.1"
+#define NCRYSTAL_VERSION_PATCH 2
+#define NCRYSTAL_VERSION   3009002 /* (1000000*MAJOR+1000*MINOR+PATCH)   */
+#define NCRYSTAL_VERSION_STR "3.9.2"
 
 #include "NCrystal/ncapi.h"
 #include <stdexcept>

ncrystal_core/include/NCrystal/internal/NCMMC_Defs.hh

@@ -55,7 +55,7 @@ namespace NCRYSTAL_NAMESPACE {
 #ifndef NDEBUG
 #define NCRYSTAL_DEBUGMMCMSG(msg) ::NCRYSTAL_NAMESPACE::Msg::detail:: \
   outputMsgMS( ::NCRYSTAL_NAMESPACE::Msg::detail::MsgStream() << "MMC:" << msg, \
-               ::NCRYSTAL_NAMESPACE::MsgType::Warning );
+               ::NCRYSTAL_NAMESPACE::MsgType::Info );
 #else
 #  define NCRYSTAL_DEBUGMMCMSG(msg) {}
 #endif

ncrystal_core/include/NCrystal/internal/NCMMC_StdTallies.hh

@@ -99,8 +99,11 @@ namespace NCRYSTAL_NAMESPACE {
         const std::size_t n = b.size();
         NCRYSTAL_DEBUGMMCMSG("Got result basket with size "<<n);
         double exit_angle[basket_N];
-        for ( std::size_t i = 0; i < n; ++i )
-          exit_angle[i] = std::acos( b.neutrons.uz[i] );
+        for ( std::size_t i = 0; i < n; ++i ) {
+          nc_assert( b.neutrons.uz[i] > -(1.0+1e-14) );
+          nc_assert( b.neutrons.uz[i] <  (1.0+1e-14) );
+          exit_angle[i] = std::acos( ncclamp(b.neutrons.uz[i],-1.0,1.0) );
+        }
         for ( std::size_t i = 0; i < n; ++i )
           exit_angle[i] *= kToDeg;
         for ( std::size_t i = 0; i < n; ++i )

ncrystal_core/include/NCrystal/ncrystal.h

@@ -1201,9 +1201,9 @@ extern "C" {
 #endif
 #define NCRYSTAL_VERSION_MAJOR 3
 #define NCRYSTAL_VERSION_MINOR 9
-#define NCRYSTAL_VERSION_PATCH 1
-#define NCRYSTAL_VERSION   3009001 /* (1000000*MAJOR+1000*MINOR+PATCH)             */
-#define NCRYSTAL_VERSION_STR "3.9.1"
+#define NCRYSTAL_VERSION_PATCH 2
+#define NCRYSTAL_VERSION   3009002 /* (1000000*MAJOR+1000*MINOR+PATCH)             */
+#define NCRYSTAL_VERSION_STR "3.9.2"
   NCRYSTAL_API int ncrystal_version(void); /* returns NCRYSTAL_VERSION                  */
   NCRYSTAL_API const char * ncrystal_version_str(void); /* returns NCRYSTAL_VERSION_STR */