import from dgcode ncrystaldev git: candidate for version 3.9.4

MilanKlausz · Aug 22, 2024 · 65fa539 · 65fa539
1 parent b3a5aea
commit 65fa539
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Showing 7 changed files with 18 additions and 13 deletions.
diff --git a/CHANGELOG b/CHANGELOG
@@ -1,3 +1,6 @@
+v3.9.4 2024-08-22
+     * Fix PhononDOSAnalyser (github issue #187).
+
 v3.9.3 2024-08-20
      * Fix NCrystal.cifutils plot labels with underscores in filenames.
      * Fix MiniMC plotting.

diff --git a/CMakeLists.txt b/CMakeLists.txt
@@ -86,7 +86,7 @@ endif()
 
 cmake_policy( SET CMP0048 NEW )#Not sure if this is really needed
 
-project( NCrystal VERSION 3.9.3 ${_project_metadata} )
+project( NCrystal VERSION 3.9.4 ${_project_metadata} )
 
 unset( _project_metadata )
 

diff --git a/NCrystal/__init__.py b/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__ = '3.9.3'
+__version__ = '3.9.4'
 __status__ = "Production"
 __author__ = "NCrystal developers (Thomas Kittelmann, Xiao Xiao Cai)"
 __copyright__ = "Copyright 2015-2024 %s"%__author__

diff --git a/NCrystal/vdos.py b/NCrystal/vdos.py
@@ -204,9 +204,11 @@ def __init__(self, data, fmt = None ):
                 fmt = 'quantumespresso'
 
         def _extract_from_anyvdos(x):
+            from .misc import AnyVDOS
             v = AnyVDOS( x )
             return v.label,v.egrid(),v.dos()
 
+        _srcname = None
         if fmt == 'anyvdos':
             doslist = [_extract_from_anyvdos(data)]
         elif fmt == 'anyvdos_list':
@@ -215,11 +217,11 @@ def _extract_from_anyvdos(x):
             from .misc import AnyTextData
             td = AnyTextData( data )
             doslist = _read_quantumespresso( td.content )
-            name = td.name
+            _srcname = td.name
         elif fmt == 'raw':
             import copy
             doslist = copy.deepcopy( data )
-            name = 'raw data'
+            _srcname = 'raw data'
         else:
             raise NCBadInput('Invalid input format. Currently only "raw", "anyvdos", "anyvdos_list", and "quantumespresso" are supported.')
 
@@ -265,11 +267,11 @@ def _extract_from_anyvdos(x):
             _dl.append( ( str(lbl), egrid, density ) )
         doslist = _dl
 
-        self.__d = dict( doslist = doslist, srcname = name )
+        self.__d = dict( doslist = doslist, srcname = _srcname )
 
     @property
     def source_name( self ):
-        "Name of source data (such as the file name)."
+        "Name of source data (such as the file name). Might be absent (None)."
         return self.__d['srcname']
 
     @property

diff --git a/VERSION b/VERSION
@@ -1 +1 @@
-3.9.3
+3.9.4
diff --git a/ncrystal_core/include/NCrystal/NCVersion.hh b/ncrystal_core/include/NCrystal/NCVersion.hh
@@ -39,9 +39,9 @@
 
 #define NCRYSTAL_VERSION_MAJOR 3
 #define NCRYSTAL_VERSION_MINOR 9
-#define NCRYSTAL_VERSION_PATCH 3
-#define NCRYSTAL_VERSION   3009003 /* (1000000*MAJOR+1000*MINOR+PATCH)   */
-#define NCRYSTAL_VERSION_STR "3.9.3"
+#define NCRYSTAL_VERSION_PATCH 4
+#define NCRYSTAL_VERSION   3009004 /* (1000000*MAJOR+1000*MINOR+PATCH)   */
+#define NCRYSTAL_VERSION_STR "3.9.4"
 
 #include "NCrystal/ncapi.h"
 #include <stdexcept>

diff --git a/ncrystal_core/include/NCrystal/ncrystal.h b/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 3
-#define NCRYSTAL_VERSION   3009003 /* (1000000*MAJOR+1000*MINOR+PATCH)             */
-#define NCRYSTAL_VERSION_STR "3.9.3"
+#define NCRYSTAL_VERSION_PATCH 4
+#define NCRYSTAL_VERSION   3009004 /* (1000000*MAJOR+1000*MINOR+PATCH)             */
+#define NCRYSTAL_VERSION_STR "3.9.4"
   NCRYSTAL_API int ncrystal_version(void); /* returns NCRYSTAL_VERSION                  */
   NCRYSTAL_API const char * ncrystal_version_str(void); /* returns NCRYSTAL_VERSION_STR */