ncrystal-python 4.1.5__tar.gz → 4.1.8__tar.gz

{ncrystal_python-4.1.5 → ncrystal_python-4.1.8}/PKG-INFO

@@ -1,6 +1,6 @@
-Metadata-Version: 2.2
+Metadata-Version: 2.4
 Name: ncrystal-python
-Version: 4.1.5
+Version: 4.1.8
 Summary: Library for thermal neutron transport in crystals and other materials.
 Author: NCrystal developers (Thomas Kittelmann, Xiao Xiao Cai)
 License: 
@@ -214,6 +214,7 @@ Requires-Python: >=3.8
 Description-Content-Type: text/markdown
 License-File: LICENSE
 Requires-Dist: numpy>=1.22
+Dynamic: license-file
 
 NCrystal : A library for thermal neutron transport in crystals and other materials
 ----------------------------------------------------------------------------------

ncrystal_python-4.1.8/pyproject.toml

@@ -0,0 +1,58 @@
+
+################################################################################
+##                                                                            ##
+##  This file is part of NCrystal (see https://mctools.github.io/ncrystal/)   ##
+##                                                                            ##
+##  Copyright 2015-2025 NCrystal developers                                   ##
+##                                                                            ##
+##  Licensed under the Apache License, Version 2.0 (the "License");           ##
+##  you may not use this file except in compliance with the License.          ##
+##  You may obtain a copy of the License at                                   ##
+##                                                                            ##
+##      http://www.apache.org/licenses/LICENSE-2.0                            ##
+##                                                                            ##
+##  Unless required by applicable law or agreed to in writing, software       ##
+##  distributed under the License is distributed on an "AS IS" BASIS,         ##
+##  WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.  ##
+##  See the License for the specific language governing permissions and       ##
+##  limitations under the License.                                            ##
+##                                                                            ##
+################################################################################
+
+[build-system]
+requires = ["setuptools>=64.0"]
+build-backend = "setuptools.build_meta"
+
+[tool.setuptools.dynamic]
+version = {attr = "NCrystal.__version__"}
+
+[project]
+name = "ncrystal-python"
+dynamic = [ 'version' ]
+requires-python = ">=3.8"
+dependencies = [ 'numpy>=1.22' ]
+authors = [
+  { name="NCrystal developers (Thomas Kittelmann, Xiao Xiao Cai)" },
+]
+description = "Library for thermal neutron transport in crystals and other materials."
+readme = "README.md"
+license = {file = "LICENSE"}
+classifiers = [
+    "Programming Language :: Python :: 3",
+    "License :: OSI Approved :: Apache Software License",
+]
+
+[project.urls]
+"Homepage" = "https://mctools.github.io/ncrystal/"
+"Bug Tracker" = "https://github.com/mctools/ncrystal/issues"
+
+[project.scripts]
+nctool = "NCrystal._cli_nctool:main"
+ncrystal_cif2ncmat = "NCrystal._cli_cif2ncmat:main"
+ncrystal_endf2ncmat = "NCrystal._cli_endf2ncmat:main"
+ncrystal_hfg2ncmat = "NCrystal._cli_hfg2ncmat:main"
+ncrystal_mcstasunion = "NCrystal._cli_mcstasunion:main"
+ncrystal_ncmat2cpp = "NCrystal._cli_ncmat2cpp:main"
+ncrystal_ncmat2hkl = "NCrystal._cli_ncmat2hkl:main"
+ncrystal_vdos2ncmat = "NCrystal._cli_vdos2ncmat:main"
+ncrystal_verifyatompos = "NCrystal._cli_verifyatompos:main"

{ncrystal_python-4.1.5 → ncrystal_python-4.1.8}/src/NCrystal/__init__.py

@@ -55,7 +55,7 @@ For detailed usage conditions and licensing of this open source project, see:
 
 #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__ = '4.1.5'
+__version__ = '4.1.8'
 __status__ = "Production"
 __author__ = "NCrystal developers (Thomas Kittelmann, Xiao Xiao Cai)"
 __copyright__ = "Copyright 2015-2024 %s"%__author__

{ncrystal_python-4.1.5 → ncrystal_python-4.1.8}/src/NCrystal/_chooks.py

@@ -319,12 +319,24 @@ def _load(nclib_filename, ncrystal_namespace_protection ):
     functions['raw_vdos2gn'] = raw_vdos2gn
 
     _ORDERWEIGHTFCTTYPE = ctypes.CFUNCTYPE( _dbl, _uint )
-    _raw_vdos2knl = _wrap('ncrystal_raw_vdos2knl',None,(_dblp,_dblp,_uint,_uint,_dbl,_dbl,_dbl,_uint,_ORDERWEIGHTFCTTYPE,_uintp,_uintp,_dblpp,_dblpp,_dblpp),hide=True)
-    def raw_vdos2knl( egrid, density, scatxs, mass_amu, temperature, vdoslux, order_weight_fct ):
+    _raw_vdos2knl = _wrap('ncrystal_raw_vdos2kernel',None,
+                          (_dblp,_dblp,_uint,_uint,_dbl,_dbl,_dbl,_uint,
+                           _ORDERWEIGHTFCTTYPE,_uintp,_uintp,_dblpp,_dblpp,
+                           _dblpp,_dbl,_dblp),
+                          hide=True)
+    def raw_vdos2knl( egrid, density, scatxs, mass_amu, temperature,
+                      vdoslux, order_weight_fct, target_emax ):
         _ensure_numpy()
-        _egrid,_density = _np.asarray(egrid,dtype=float),_np.asarray(density,dtype=float)
-        _s,_m,_t,_vdl = _dbl(float(scatxs)),_dbl(float(mass_amu)),_dbl(float(temperature)),_uint(int(vdoslux))
-        nalpha, nbeta,agrid, bgrid, sab = _uint(), _uint(),_dblp(), _dblp(), _dblp()
+        _egrid = _np.asarray(egrid,dtype=float)
+        _density = _np.asarray(density,dtype=float)
+        _s = _dbl(float(scatxs))
+        _m = _dbl(float(mass_amu))
+        _t = _dbl(float(temperature))
+        _vdl = _uint(int(vdoslux))
+        _tgtemax = target_emax or 0.0
+        _tgtemax = _dbl( float(_tgtemax if _tgtemax>0.0 else 0.0 ) )
+        nalpha, nbeta, suggest_emax = _uint(), _uint(), _dbl()
+        agrid, bgrid, sab = _dblp(), _dblp(), _dblp()
         if order_weight_fct:
             def owf(order):
                 return float(order_weight_fct( int(order.value
@@ -336,11 +348,13 @@ def _load(nclib_filename, ncrystal_namespace_protection ):
             _owf = ctypes.cast(None, _ORDERWEIGHTFCTTYPE)
         _raw_vdos2knl( ndarray_to_dblp(_egrid), ndarray_to_dblp(_density),
                        _uint(len(_egrid)),_uint(len(_density)),
-                       _s,_m,_t,_vdl,_owf,nalpha, nbeta,
-                       ctypes.byref(agrid), ctypes.byref(bgrid), ctypes.byref(sab) )
+                       _s,_m,_t,_vdl,_owf, nalpha, nbeta,
+                       ctypes.byref(agrid), ctypes.byref(bgrid), ctypes.byref(sab),
+                       _tgtemax, suggest_emax )
         return ( _cptr_to_nparray( agrid, nalpha ),
                  _cptr_to_nparray( bgrid, nbeta ),
-                 _cptr_to_nparray( sab, nalpha.value * nbeta.value ) )
+                 _cptr_to_nparray( sab, nalpha.value * nbeta.value ),
+                 float( suggest_emax.value ) or None )
     functions['raw_vdos2knl'] = raw_vdos2knl
 
     def ncrystal_dyninfo_base(key):

{ncrystal_python-4.1.5 → ncrystal_python-4.1.8}/src/NCrystal/_miscimpl.py

@@ -342,13 +342,34 @@ def _anyvdos_init( class_AnyVDOS, anyvdos_extract_d, data, fmt, label ):
     return MappingProxyType( d )
 
 def detect_scatcomps( standard_comp_types, matsrc ):
+    from .exceptions import NCBadInput, NCCalcError
     if matsrc.is_preloaded:
         from .exceptions import NCBadInput
         raise NCBadInput('detect_scattering_components can not be used'
                          ' with preloaded material sources')
     res=[]
     for ct in standard_comp_types:
-        _ = matsrc.load( extra_cfg_params = f'vdoslux=0;comp={ct}', doInfo = False, doAbsorption = False )
-        if not _.scatter.isNull():
+        def load(extra = None):
+            p = f'comp={ct}'
+            if extra is not None:
+                p += f';{extra}'
+            return matsrc.load( extra_cfg_params = p,
+                                doInfo = False,
+                                doAbsorption = False )
+        m = None
+        if ct == 'inelas':
+            #For inelas component first we try to see if we can get away with
+            #using a potentially smaller vdoslux than is actually used. This is
+            #not a great solution, but in the absence of deeper changes to
+            #NCrystal processes, this seems a reasonable compromise.
+            try:
+                m = load('vdoslux=0')
+            except NCCalcError as e:
+                if not str(e).startswith('VDOS expansion too slow'):
+                    raise e
+                m = None
+        if not m:
+            m = load()
+        if not m.scatter.isNull():
             res.append(ct)
     return res

{ncrystal_python-4.1.5 → ncrystal_python-4.1.8}/src/NCrystal/vdos.py

@@ -103,7 +103,8 @@ def extractGn( vdos, n, mass_amu, temperature, scatxs = 1.0, expand_egrid = True
         return _np_linspace( emin, emax, len(Gn) ), Gn
 
 def extractKnl( vdos, mass_amu, temperature, vdoslux = 3, scatxs = 1.0,
-                order_weight_fct = None, plot = False, **plotkwargs ):
+                order_weight_fct = None, target_emax = None,
+                plot = False, **plotkwargs ):
     """Expand the VDOS to a scattering kernel, based on the provided
     parameters.
 
@@ -112,14 +113,37 @@ def extractKnl( vdos, mass_amu, temperature, vdoslux = 3, scatxs = 1.0,
     order). It must be a function taking a single parameter n (the order), and
     return a floating point value (the weight).
 
+    The target_emax parameter can be used to override the Emax value (eV)
+    targeted by the expansion, which will otherwise be based on the vdoslux
+    value.
+
+    The results will include alpha, beta, and sab arrays, as well as a
+    suggested_emax value (eV) which provides the actual Emax value of the
+    kernel. The latter will be None if an order_weight_function is provided.
+
     If plot=True, the extracted kernel will be plotted with the
     NCrystal.plot.plot_knl function.
+
     """
     from .misc import AnyVDOS
     v = AnyVDOS(vdos)
     from ._chooks import _get_raw_cfcts
-    a,b,sab = _get_raw_cfcts()['raw_vdos2knl'](v.egrid(),v.dos(),scatxs, mass_amu, temperature, vdoslux, order_weight_fct )
-    k = dict(alpha=a, beta=b, sab=sab, mass_amu=mass_amu,temperature=temperature,scatxs=scatxs)
+    f = _get_raw_cfcts()['raw_vdos2knl']
+    a, b, sab, suggested_emax = f( v.egrid(),
+                                   v.dos(),
+                                   scatxs,
+                                   mass_amu,
+                                   temperature,
+                                   vdoslux,
+                                   order_weight_fct,
+                                   target_emax )
+    k = dict( alpha = a,
+              beta = b,
+              sab = sab,
+              mass_amu = mass_amu,
+              temperature = temperature,
+              scatxs = scatxs,
+              suggested_emax = suggested_emax )
     if plot:
         from .plot import plot_knl
         plot_knl( k, **plotkwargs )

{ncrystal_python-4.1.5 → ncrystal_python-4.1.8}/src/ncrystal_python.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
-Metadata-Version: 2.2
+Metadata-Version: 2.4
 Name: ncrystal-python
-Version: 4.1.5
+Version: 4.1.8
 Summary: Library for thermal neutron transport in crystals and other materials.
 Author: NCrystal developers (Thomas Kittelmann, Xiao Xiao Cai)
 License: 
@@ -214,6 +214,7 @@ Requires-Python: >=3.8
 Description-Content-Type: text/markdown
 License-File: LICENSE
 Requires-Dist: numpy>=1.22
+Dynamic: license-file
 
 NCrystal : A library for thermal neutron transport in crystals and other materials
 ----------------------------------------------------------------------------------

ncrystal_python-4.1.5/pyproject.toml

@@ -1,37 +0,0 @@
-[build-system]
-requires = ["setuptools>=64.0"]
-build-backend = "setuptools.build_meta"
-
-[tool.setuptools.dynamic]
-version = {attr = "NCrystal.__version__"}
-
-[project]
-name = "ncrystal-python"
-dynamic = [ 'version' ]
-requires-python = ">=3.8"
-dependencies = [ 'numpy>=1.22' ]
-authors = [
-  { name="NCrystal developers (Thomas Kittelmann, Xiao Xiao Cai)" },
-]
-description = "Library for thermal neutron transport in crystals and other materials."
-readme = "README.md"
-license = {file = "LICENSE"}
-classifiers = [
-    "Programming Language :: Python :: 3",
-    "License :: OSI Approved :: Apache Software License",
-]
-
-[project.urls]
-"Homepage" = "https://mctools.github.io/ncrystal/"
-"Bug Tracker" = "https://github.com/mctools/ncrystal/issues"
-
-[project.scripts]
-nctool = "NCrystal._cli_nctool:main"
-ncrystal_cif2ncmat = "NCrystal._cli_cif2ncmat:main"
-ncrystal_endf2ncmat = "NCrystal._cli_endf2ncmat:main"
-ncrystal_hfg2ncmat = "NCrystal._cli_hfg2ncmat:main"
-ncrystal_mcstasunion = "NCrystal._cli_mcstasunion:main"
-ncrystal_ncmat2cpp = "NCrystal._cli_ncmat2cpp:main"
-ncrystal_ncmat2hkl = "NCrystal._cli_ncmat2hkl:main"
-ncrystal_vdos2ncmat = "NCrystal._cli_vdos2ncmat:main"
-ncrystal_verifyatompos = "NCrystal._cli_verifyatompos:main"