update 3.7.1 candidate

CHANGELOG

@@ -1,9 +1,26 @@
-v3.7.1 2023-07-31
+v3.7.1 2023-08-02
      * Update documentation to reflect availability on PyPI.
-     * Set a few policies in NCrystalConfig.cmake to make find_package(NCrystal)
-       work when CMake is new enough, but the downstream CMake project specifies
-       a very old version in their cmake_minimum_required statement (cf. github
-       issue #137).
+     * Set version-based policies in NCrystalConfig.cmake to make
+       find_package(NCrystal) work when CMake is new enough, but the downstream
+       CMake project nevertheless specifies a very old version in their
+       cmake_minimum_required statement (cf. github issue/discussion #137).
+     * Add NCrystal_LIBRARIES variables for downstream CMake-based projects with
+       legacy 2.x-style CMake code. If the GEANT4BINDINGS component is enabled,
+       also set G4NCrystal_LIBDIR, G4NCrystal_INCDIR, G4NCrystal_LIBNAME and
+       G4NCrystal_LIBRARIES variables, likewise intended for such legacy
+       projects. Note of course, that usage of such legacy CMake 2.x-style code
+       is discouraged.
+     * Include type_traits in NCDefs.hh, to potentially fix some compilation
+       errors seen in #137.
+     * Fix several minor bugs in NCrystal Python code which were discovered via
+       the ruff static code analysis tool.
+     * Change signature of all 0-argument functions in C-API in ncrystal.h from
+       f() to f(void), since the first form is apparently deprecated since 30
+       years and gives issues in clang 14
+       (cf. https://github.com/madler/zlib/issues/633 and
+       https://github.com/mctools/dgcode/issues/34).
+     * For NCrystal builds, change max version in cmake_minimum_required to
+       3.27.
 
 v3.7.0 2023-07-14
       * The main feature of this release is that NCrystal now can be optionally

CMakeLists.txt

@@ -53,7 +53,7 @@
 # for specifying this maximum value is that it affects the default values of
 # cmake policies, depending on which version introduced them.
 
-cmake_minimum_required(VERSION 3.10...3.25)
+cmake_minimum_required(VERSION 3.10...3.27)
 cmake_policy(SET CMP0054 NEW)
 
 # Respect value of CMAKE_BUILD_TYPE if already defined, otherwise fall back to

NCrystal/_miscimpl.py

@@ -284,7 +284,7 @@ def _expandegrid( egrid, dos ):
         if _needsexpand(egrid,dos):
             return _np_linspace( egrid[0], egrid[-1], len(dos) )
         else:
-            return np.asfarray(egrid,dtype=float)
+            return _np.asfarray(egrid,dtype=float)
     def integrate( expanded_egrid, dos ):
         x,y = expanded_egrid, dos
         if not x[0] > 0.0:

NCrystal/_numpy.py

@@ -34,6 +34,7 @@
 
 def _ensure_numpy():
     if not _np:
+        from .exceptions import NCException
         raise NCException("Numpy not available - array based functionality is unavailable")
     return _np
 

NCrystal/cifutils.py

@@ -467,9 +467,9 @@ def lookupAndProduce( cifsrc, *,dynamics, remap):
     if hasattr( data_or_file, '__fspath__' ):
         pass
     elif isinstance( data_or_file, _nc_core.TextData ):
-        mc = multcreate(td)
+        mc = multcreate( data_or_file )
         contentiterable = data_or_file
-        fn = td.dataSourceName
+        fn = data_or_file.dataSourceName
     elif isinstance( data_or_file, bytes ) or isinstance( data_or_file, str ):
         _ = data_or_file.decode() if isinstance( data_or_file, bytes ) else data_or_file
         if '\n' in _ or _.startswith('NCMAT'):
@@ -1383,7 +1383,7 @@ def _actual_init_gemmicif( cifsrc, *, quiet, mp_apikey, refine_with_spglib, merg
     from math import fsum as _math_fsum
 
     result = {}
-    pos_tolerance = 0.0001;#NB: Best if value matches the one in NCInfoBuilder.cc
+    pos_tolerance = 0.0001#NB: Best if value matches the one in NCInfoBuilder.cc
 
     from types import MappingProxyType
     dict_ro, list_ro = MappingProxyType, tuple

NCrystal/core.py

@@ -588,7 +588,7 @@ def correspondingDynamicInfo(self):
             available
             """
             if self.__correspDI_wp is not None:
-                if self.__correspDI_wp == False:
+                if self.__correspDI_wp is False:
                     return None
                 di = self.__correspDI_wp()
                 nc_assert(di is not None,"AtomInfo.correspondingDynamicInfo can not"
@@ -775,7 +775,7 @@ def _key( self ):
         def correspondingAtomInfo(self):
             """Get corresponding AtomInfo object from the same Info object. Returns None if Info object does not have AtomInfo available"""
             if self.__correspAtomInfo_wp is not None:
-                if self.__correspAtomInfo_wp == False:
+                if self.__correspAtomInfo_wp is False:
                     return None
                 ai = self.__correspAtomInfo_wp()
                 nc_assert(ai is not None,"DynamicInfo.correspondingAtomInfo can not be used after associated Info object is deleted")

NCrystal/plot.py

@@ -315,7 +315,7 @@ def alpha_limits(E_div_kT,beta):
         cb = c + beta
         assert cb>=0.0,f'c+beta={cb}, beta={beta}, c={c}'
         a = cb + c
-        b = 2*_np.sqrt( c * cb );
+        b = 2*_np.sqrt( c * cb )
         assert not _np.isinf(a).any()
         assert not _np.isinf(b).any()
         return max(0.0,a - b), a + b

NCrystal/vdos.py

@@ -848,7 +848,7 @@ def impl(x):
                         if v is not None:
                             return v *unval
                 if v is None:
-                    raise NCBadInput(f'Invalid threshold string: {s}')
+                    raise NCBadInput(f'Invalid threshold string: {x}')
             if hasattr(x,'__len__') and len(x)==2 and isinstance(x[1],str):
                 _,unitfactor = _parsevdosunit( x[1] )
                 v = _decodeflt( x[0] )

cmake/NCrystalConfig.cmake.in

@@ -28,13 +28,11 @@
 #                                                                              #
 ################################################################################
 
-#Set a few policies to hopefully make this work when CMake is new enough, but
-#the user have a very old version in their cmake_minimum_required statements
-#(cf. github issue #137):
+#First make sure our file work when CMake is new enough, but the user have a
+#very old version in their cmake_minimum_required statements (cf. github
+#discussion/issue #137):
 cmake_policy(PUSH)#NB: We POP at the end of this file.
-cmake_policy(SET CMP0007 NEW)
-cmake_policy(SET CMP0012 NEW)
-cmake_policy(SET CMP0057 NEW)
+cmake_policy(VERSION 3.3...3.27)
 
 #Export a few directory paths (relocatable):
 set( NCrystal_CMAKEDIR "${CMAKE_CURRENT_LIST_DIR}" )
@@ -84,8 +82,9 @@ unset( _tmpnc_optsvals )
 unset( _tmpnc_o )
 unset( _tmpnc_v )
 
-#Libname:
+#Libname + old school NCrystal_LIBRARIES variable:
 set( NCrystal_LIBNAME @NCrystal_LIBNAME@ )
+set( NCrystal_LIBRARIES "${NCrystal_LIBDIR}/${NCrystal_LIBNAME}" )
 
 #Various scripts:
 if ( NCrystal_OPTION_INSTALL_PY )
@@ -122,13 +121,20 @@ set( NCrystal_COMPONENT_GEANT4BINDINGS OFF )
 if ( NCrystal_OPTION_BUILD_G4HOOKS )
   #Build with Geant4 bindings. However, only load these targets (and the Geant4
   #dependency) if the GEANT4BINDINGS component was requested.
-  if ( "GEANT4BINDINGS" IN_LIST NCrystal_FIND_COMPONENTS )
-    if( NOT TARGET NCrystal::G4NCrystal )
-      include( CMakeFindDependencyMacro )
-      find_dependency( Geant4 @Geant4_VERSION@ EXACT REQUIRED )
-      include( "${NCrystal_CMAKEDIR}/G4NCrystalTargets.cmake" )
+  if ( NCrystal_FIND_COMPONENTS )#if statements guards against CMP0085-OLD:
+    if ( "GEANT4BINDINGS" IN_LIST NCrystal_FIND_COMPONENTS )
+      if( NOT TARGET NCrystal::G4NCrystal )
+        include( CMakeFindDependencyMacro )
+        find_dependency( Geant4 @Geant4_VERSION@ EXACT REQUIRED )
+        include( "${NCrystal_CMAKEDIR}/G4NCrystalTargets.cmake" )
+      endif()
+      set( NCrystal_COMPONENT_GEANT4BINDINGS ON )
+      #A few variables for old-school downstream cmake projects:
+      set( G4NCrystal_LIBNAME @G4NCrystal_LIBNAME@ )
+      set( G4NCrystal_LIBDIR "${NCrystal_LIBDIR}" )
+      set( G4NCrystal_INCDIR "${NCrystal_INCDIR}" )
+      set( G4NCrystal_LIBRARIES "${NCrystal_LIBRARIES}" "${G4NCrystal_LIBDIR}/${G4NCrystal_LIBNAME}" )
     endif()
-    set( NCrystal_COMPONENT_GEANT4BINDINGS ON )
   endif()
 else()
   if ( NCrystal_FIND_REQUIRED_GEANT4BINDINGS )

examples/ncrystal_example_c.c

@@ -25,13 +25,13 @@
 #include <stdio.h>
 #include <stdlib.h>
 
-double my_randgen() {
+double my_randgen(void) {
   /* Using rand from stdlib.h for this small example to generate numbers     */
   /* uniformly in (0,1] (note, this is NOT recommended for scientific work). */
   return 1.0-rand() / (RAND_MAX + 1.);
 }
 
-int main() {
+int main(void) {
   /* declarations first (to support ancient pedantic C compilers) */
   ncrystal_scatter_t pc, sc;
   ncrystal_process_t pc_proc, sc_proc;

ncrystal_core/include/NCrystal/NCDefs.hh

@@ -31,6 +31,7 @@
 #include <tuple>//std::tuple, std::tie
 //These we always include - simply because they otherwise have to be included in
 //so many places:
+#include <type_traits>
 #include <string>
 #include <vector>
 #include <array>

ncrystal_core/include/NCrystal/ncrystal.h

@@ -393,12 +393,12 @@ extern "C" {
 
   /*If not halting on error, these functions can be used to access information     */
   /*about errors encountered:                                                      */
-  NCRYSTAL_API int ncrystal_error();/* returns 1 if an error condition occurred. */
-  NCRYSTAL_API const char * ncrystal_lasterror();/* returns description of last error (NULL if none) */
-  NCRYSTAL_API const char * ncrystal_lasterrortype();/* returns description of last error (NULL if none) */
+  NCRYSTAL_API int ncrystal_error(void);/* returns 1 if an error condition occurred. */
+  NCRYSTAL_API const char * ncrystal_lasterror(void);/* returns description of last error (NULL if none) */
+  NCRYSTAL_API const char * ncrystal_lasterrortype(void);/* returns description of last error (NULL if none) */
   /* TODO: error file/line-no as well? */
 
-  NCRYSTAL_API void ncrystal_clearerror();/* clears previous error if any */
+  NCRYSTAL_API void ncrystal_clearerror(void);/* clears previous error if any */
 
   /*Another option is to provide a custom error handler which will be called on    */
   /*each error:                                                                    */
@@ -418,11 +418,11 @@ extern "C" {
   /* threaded usage, the caller should ensure that the function is thread-safe and */
   /* returns numbers from different streams in each thread (through suitable usage */
   /* of thread_local objects perhaps).                                             */
-  NCRYSTAL_API void ncrystal_setrandgen( double (*rg)() );
+  NCRYSTAL_API void ncrystal_setrandgen( double (*rg)(void) );
 
   /* It is also possible to (re) set the RNG to the builtin generator (optionally  */
   /* by state or integer seed) */
-  NCRYSTAL_API void ncrystal_setbuiltinrandgen();
+  NCRYSTAL_API void ncrystal_setbuiltinrandgen(void);
   NCRYSTAL_API void ncrystal_setbuiltinrandgen_withseed(unsigned long seed);
   NCRYSTAL_API void ncrystal_setbuiltinrandgen_withstate(const char*);
 
@@ -466,7 +466,7 @@ extern "C" {
 
   /* Add directory to custom search path or clear custom search path:              */
   NCRYSTAL_API void ncrystal_add_custom_search_dir( const char * dir );
-  NCRYSTAL_API void ncrystal_remove_custom_search_dirs();
+  NCRYSTAL_API void ncrystal_remove_custom_search_dirs(void);
 
   /* Enable/disable standard search mechanisms (all enabled by default). For the   */
   /* case of ncrystal_enable_stddatalib, provide dir=NULL if you wish to use the   */
@@ -479,7 +479,7 @@ extern "C" {
 
   /* Remove all current data sources (supposedly in order to subsequently enable   */
   /* sources selectively). This also removes virtual files and caches.             */
-  NCRYSTAL_API void ncrystal_remove_all_data_sources();
+  NCRYSTAL_API void ncrystal_remove_all_data_sources(void);
 
 
   /*============================================================================== */
@@ -525,7 +525,7 @@ extern "C" {
 
   /* Get all (Z,A) values in internal DB (A=0 means natural element). The second   */
   /* fct accepts two preallocated arrays with length given by the first fct:       */
-  NCRYSTAL_API unsigned ncrystal_atomdatadb_getnentries();
+  NCRYSTAL_API unsigned ncrystal_atomdatadb_getnentries(void);
   NCRYSTAL_API void ncrystal_atomdatadb_getallentries( unsigned* zvals,
                                                        unsigned* avals );
 
@@ -550,7 +550,7 @@ extern "C" {
   NCRYSTAL_API char* ncrystal_normalisecfg( const char * cfgstr );
 
   /* Clear various caches employed inside NCrystal:                                */
-  NCRYSTAL_API void ncrystal_clear_caches();
+  NCRYSTAL_API void ncrystal_clear_caches(void);
 
   /* Get list of plugins. Resulting string list must be deallocated by a call to   */
   /* ncrystal_dealloc_stringlist by, and contains entries in the format            */
@@ -583,8 +583,8 @@ extern "C" {
 #define NCRYSTAL_VERSION_PATCH 1
 #define NCRYSTAL_VERSION   3007001 /* (1000000*MAJOR+1000*MINOR+PATCH)             */
 #define NCRYSTAL_VERSION_STR "3.7.1"
-  NCRYSTAL_API int ncrystal_version(); /* returns NCRYSTAL_VERSION                  */
-  NCRYSTAL_API const char * ncrystal_version_str(); /* returns NCRYSTAL_VERSION_STR */
+  NCRYSTAL_API int ncrystal_version(void); /* returns NCRYSTAL_VERSION                  */
+  NCRYSTAL_API const char * ncrystal_version_str(void); /* returns NCRYSTAL_VERSION_STR */
 
   /* Load raw NCMAT data into JSON structures. Must deallocate with call to        */
   /* ncrystal_dealloc_string as usual. (WARNING: JSON is incomplete for now!!!!!)  */
@@ -635,7 +635,7 @@ extern "C" {
   NCRYSTAL_API double ncrystal_decodecfg_packfact( const char * cfgstr );
 
   /*Obsolete function which now just is an alias for ncrystal_clear_caches above:  */
-  NCRYSTAL_API void ncrystal_clear_info_caches();
+  NCRYSTAL_API void ncrystal_clear_info_caches(void);
 
   /*Obsolete function. Atom positions are now always available when                */
   /*ncrystal_info_natominfo returns a value greater than 0:                        */

ncrystal_core/src/ncrystal.cc

@@ -321,22 +321,22 @@ void ncrystal_seterrhandler(void (*handler)(char*,char*))
   ncc::custom_error_handler = handler;
 }
 
-int ncrystal_error()
+int ncrystal_error(void)
 {
   return ncc::waserror;
 }
 
-const char * ncrystal_lasterror()
+const char * ncrystal_lasterror(void)
 {
   return ncc::waserror ? ncc::errmsg : 0;
 }
 
-const char * ncrystal_lasterrortype()
+const char * ncrystal_lasterrortype(void)
 {
   return ncc::waserror ? ncc::errtype : 0;
 }
 
-void ncrystal_clearerror()
+void ncrystal_clearerror(void)
 {
   ncc::waserror = 0;
 }
@@ -1406,14 +1406,14 @@ ncrystal_absorption_t ncrystal_create_absorption( const char * cfgstr )
   return {nullptr};
 }
 
-void ncrystal_clear_caches()
+void ncrystal_clear_caches(void)
 {
   try {
     NC::clearCaches();
   } NCCATCH;
 }
 
-void ncrystal_clear_info_caches()
+void ncrystal_clear_info_caches(void)
 {
   //deprecated, now simply redirects to ncrystal_clear_caches.
   ncrystal_clear_caches();
@@ -1432,12 +1432,12 @@ int ncrystal_has_factory( const char* name )
   return 0;
 }
 
-int ncrystal_version()
+int ncrystal_version(void)
 {
   return NCRYSTAL_VERSION;
 }
 
-const char * ncrystal_version_str()
+const char * ncrystal_version_str(void)
 {
   return NCRYSTAL_VERSION_STR;
 }
@@ -1685,7 +1685,7 @@ ncrystal_atomdata_t ncrystal_create_atomdata_fromdbstr( const char* name )
   return {nullptr};
 }
 
-unsigned ncrystal_atomdatadb_getnentries()
+unsigned ncrystal_atomdatadb_getnentries(void)
 {
   try {
     return NC::AtomDB::getAllEntriesCount();
@@ -1768,7 +1768,7 @@ void ncrystal_dealloc_string( char* ss )
     delete[] ss;
 }
 
-void ncrystal_setrandgen( double (*rg)() )
+void ncrystal_setrandgen( double (*rg)(void) )
 {
   try {
     if (rg)
@@ -1778,7 +1778,7 @@ void ncrystal_setrandgen( double (*rg)() )
   } NCCATCH;
 }
 
-void ncrystal_setbuiltinrandgen()
+void ncrystal_setbuiltinrandgen(void)
 {
   try {
     NC::setDefaultRNG( NC::createBuiltinRNG() );
@@ -1961,15 +1961,15 @@ void ncrystal_add_custom_search_dir( const char * dir )
   } NCCATCH;
 }
 
-void ncrystal_remove_all_data_sources()
+void ncrystal_remove_all_data_sources(void)
 {
   try {
     NC::DataSources::removeAllDataSources();
   } NCCATCH;
 }
 
 
-void ncrystal_remove_custom_search_dirs( )
+void ncrystal_remove_custom_search_dirs(void)
 {
   try {
     NC::DataSources::removeCustomSearchDirectories();