ncrystal-python 4.0.0__tar.gz → 4.0.2__tar.gz

{ncrystal_python-4.0.0/src/ncrystal_python.egg-info → ncrystal_python-4.0.2}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.2
 Name: ncrystal-python
-Version: 4.0.0
+Version: 4.0.2
 Summary: Library for thermal neutron transport in crystals and other materials.
 Author: NCrystal developers (Thomas Kittelmann, Xiao Xiao Cai)
 License: The Apache 2.0 license is reproduced in the following. See the NOTICE file for
@@ -222,6 +222,10 @@ Requires-Dist: numpy>=1.22
 NCrystal : A library for thermal neutron transport in crystals and other materials
 ----------------------------------------------------------------------------------
 
+![PyPI - Version](https://img.shields.io/pypi/v/ncrystal)
+![Conda Version](https://img.shields.io/conda/vn/conda-forge/ncrystal)
+![Conda Platform](https://img.shields.io/conda/pn/conda-forge/ncrystal-core)
+
 This is a source distribution of NCrystal, a library and associated tools which
 enables calculations for Monte Carlo simulations of thermal neutrons in crystals
 and other materials. Supported is a range of physics including both coherent,
@@ -321,17 +325,21 @@ your compiler's include path, and that the NCrystal library is linked
 correctly. Here are some examples of how this could for instance be done, with a
 C and a C++ app respectively:
 
-   export LDFLAGS="${LDFLAGS:-} -Wl,-rpath,$(ncrystal-config --show libdir) $(ncrystal-config --show libpath)"
-   export CFLAGS="${CFLAGS:-} -I$(ncrystal-config --show includedir)"
-   export CXXFLAGS="${CXXFLAGS:-} -I$(ncrystal-config --show includedir)"
-   cc -std=c11 ${LDFLAGS} ${CFLAGS} my_c_code.c -o my_c_app
-   c++ -std=c++17 ${LDFLAGS} ${CXXFLAGS} my_cpp_code.cpp -o my_cpp_app
+```
+export LDFLAGS="${LDFLAGS:-} -Wl,-rpath,$(ncrystal-config --show libdir) $(ncrystal-config --show libpath)"
+export CFLAGS="${CFLAGS:-} -I$(ncrystal-config --show includedir)"
+export CXXFLAGS="${CXXFLAGS:-} -I$(ncrystal-config --show includedir)"
+cc -std=c11 ${LDFLAGS} ${CFLAGS} my_c_code.c -o my_c_app
+c++ -std=c++17 ${LDFLAGS} ${CXXFLAGS} my_cpp_code.cpp -o my_cpp_app
+```
 
 Then, in your code you can access the relevant APIs with with statements like:
 
-  #include "NCrystal/NCrystal.hh"     // C++ code, core NCrystal
-  #include "NCrystal/ncrystal.h"      // C code
-  import NCrystal                     ## Python code
+```
+#include "NCrystal/NCrystal.hh"     // C++ code, core NCrystal
+#include "NCrystal/ncrystal.h"      // C code
+import NCrystal                     ## Python code
+```
 
 In the ./examples/ directory of your NCrystal distribution that you got after
 downloading and unpacking the NCrystal source tar-ball, you will find small
@@ -339,8 +347,10 @@ examples of code using NCrystal. For C++/C, there is currently no documentation
 beyond the header files and examples. In the case of Python, there is integrated
 documentation available via the usual "help" function, accessed with:
 
-  import NCrystal
-  help(NCrystal)
+```
+import NCrystal
+help(NCrystal)
+```
 
 There are also several jupyter-lab notebooks showcasing the NCrystal python API
 at https://github.com/mctools/ncrystal-notebooks
@@ -403,13 +413,13 @@ which when used in a complete OpenMC project, results in the following material
 entry being added to the `materials.xml` produced:
 
 ```
-  <material cfg="Polyethylene_CH2.ncmat;temp=50C" id="1" temperature="323.15">
-    <density units="g/cm3" value="0.92" />
-    <nuclide ao="0.66656284" name="H1" />
-    <nuclide ao="0.00010382666666666666" name="H2" />
-    <nuclide ao="0.32964066666666664" name="C12" />
-    <nuclide ao="0.003692666666666666" name="C13" />
-  </material>
+<material cfg="Polyethylene_CH2.ncmat;temp=50C" id="1" temperature="323.15">
+  <density units="g/cm3" value="0.92" />
+  <nuclide ao="0.66656284" name="H1" />
+  <nuclide ao="0.00010382666666666666" name="H2" />
+  <nuclide ao="0.32964066666666664" name="C12" />
+  <nuclide ao="0.003692666666666666" name="C13" />
+</material>
 ```
 
 Temperature, density and material composition were all created automatically
@@ -439,13 +449,13 @@ A few issues might warrent attention:
 
 For more information, please consult the user guide at:
 
-   https://docs.openmc.org/
+* https://docs.openmc.org/
 
 In particular note the sections concerning installation and usage of NCrystal in
 the sections:
 
-  https://docs.openmc.org/en/stable/usersguide/install.html
-  https://docs.openmc.org/en/stable/usersguide/materials.html
+* https://docs.openmc.org/en/stable/usersguide/install.html
+* https://docs.openmc.org/en/stable/usersguide/materials.html
 
 
 
@@ -466,27 +476,35 @@ the correct settings for doing so. Thus, you can always invoke "ncrystal-config
 active. Depending on how you installed McStas, NCrystal is most likely already
 available. If not, you can try one of the following ways of enabling it:
 
-   $> conda install conda-forge::ncrystal [if you are in a conda-forge env]
-   $> python3 -mpip install ncrystal [for non-conda users]
+```
+$> conda install conda-forge::ncrystal [if you are in a conda-forge env]
+$> python3 -mpip install ncrystal [for non-conda users]
+```
 
 It is beyond the scope for this README to provide a full documentation of
 McStas, or the Union sub-system, but if you are using McStasScript to compose
 your instruments, you can add NCrystal materials into your Union geometry using
 code like:
 
-  from mcstasscript.tools.ncrystal_union import add_ncrystal_union_material
-  add_ncrystal_union_material(instr, name="myAl", cfgstr="Al_sg225.ncmat;temp=10C")
+```
+from mcstasscript.tools.ncrystal_union import add_ncrystal_union_material
+add_ncrystal_union_material(instr, name="myAl", cfgstr="Al_sg225.ncmat;temp=10C")
+```
 
 This creates the material and gives it the name "myAl", which you must later
 attach to a particular Union volume, like for instance:
 
-  myvol.set_parameters(radius=0.01, yheight=0.01,
-                       material_string='"myAl"', priority=1)
+```
+myvol.set_parameters(radius=0.01, yheight=0.01,
+                     material_string='"myAl"', priority=1)
+```
 
 If you are instead hand-editing your instrument files, you can generate code
 which defines Union materials from an NCrystal cfg-string by invoking:
 
+```
 $> python3 -mNCrystal.mcstasutils --union myAl 'Al_sg225.ncmat;temp=250K'
+```
 
 It should be noted that McStas 3.3 also provides a new SHELL syntax which can
 also be used to faciliate this invocation from with a classic .instr file.

{ncrystal_python-4.0.0 → ncrystal_python-4.0.2}/README.md

@@ -1,6 +1,10 @@
 NCrystal : A library for thermal neutron transport in crystals and other materials
 ----------------------------------------------------------------------------------
 
+![PyPI - Version](https://img.shields.io/pypi/v/ncrystal)
+![Conda Version](https://img.shields.io/conda/vn/conda-forge/ncrystal)
+![Conda Platform](https://img.shields.io/conda/pn/conda-forge/ncrystal-core)
+
 This is a source distribution of NCrystal, a library and associated tools which
 enables calculations for Monte Carlo simulations of thermal neutrons in crystals
 and other materials. Supported is a range of physics including both coherent,
@@ -100,17 +104,21 @@ your compiler's include path, and that the NCrystal library is linked
 correctly. Here are some examples of how this could for instance be done, with a
 C and a C++ app respectively:
 
-   export LDFLAGS="${LDFLAGS:-} -Wl,-rpath,$(ncrystal-config --show libdir) $(ncrystal-config --show libpath)"
-   export CFLAGS="${CFLAGS:-} -I$(ncrystal-config --show includedir)"
-   export CXXFLAGS="${CXXFLAGS:-} -I$(ncrystal-config --show includedir)"
-   cc -std=c11 ${LDFLAGS} ${CFLAGS} my_c_code.c -o my_c_app
-   c++ -std=c++17 ${LDFLAGS} ${CXXFLAGS} my_cpp_code.cpp -o my_cpp_app
+```
+export LDFLAGS="${LDFLAGS:-} -Wl,-rpath,$(ncrystal-config --show libdir) $(ncrystal-config --show libpath)"
+export CFLAGS="${CFLAGS:-} -I$(ncrystal-config --show includedir)"
+export CXXFLAGS="${CXXFLAGS:-} -I$(ncrystal-config --show includedir)"
+cc -std=c11 ${LDFLAGS} ${CFLAGS} my_c_code.c -o my_c_app
+c++ -std=c++17 ${LDFLAGS} ${CXXFLAGS} my_cpp_code.cpp -o my_cpp_app
+```
 
 Then, in your code you can access the relevant APIs with with statements like:
 
-  #include "NCrystal/NCrystal.hh"     // C++ code, core NCrystal
-  #include "NCrystal/ncrystal.h"      // C code
-  import NCrystal                     ## Python code
+```
+#include "NCrystal/NCrystal.hh"     // C++ code, core NCrystal
+#include "NCrystal/ncrystal.h"      // C code
+import NCrystal                     ## Python code
+```
 
 In the ./examples/ directory of your NCrystal distribution that you got after
 downloading and unpacking the NCrystal source tar-ball, you will find small
@@ -118,8 +126,10 @@ examples of code using NCrystal. For C++/C, there is currently no documentation
 beyond the header files and examples. In the case of Python, there is integrated
 documentation available via the usual "help" function, accessed with:
 
-  import NCrystal
-  help(NCrystal)
+```
+import NCrystal
+help(NCrystal)
+```
 
 There are also several jupyter-lab notebooks showcasing the NCrystal python API
 at https://github.com/mctools/ncrystal-notebooks
@@ -182,13 +192,13 @@ which when used in a complete OpenMC project, results in the following material
 entry being added to the `materials.xml` produced:
 
 ```
-  <material cfg="Polyethylene_CH2.ncmat;temp=50C" id="1" temperature="323.15">
-    <density units="g/cm3" value="0.92" />
-    <nuclide ao="0.66656284" name="H1" />
-    <nuclide ao="0.00010382666666666666" name="H2" />
-    <nuclide ao="0.32964066666666664" name="C12" />
-    <nuclide ao="0.003692666666666666" name="C13" />
-  </material>
+<material cfg="Polyethylene_CH2.ncmat;temp=50C" id="1" temperature="323.15">
+  <density units="g/cm3" value="0.92" />
+  <nuclide ao="0.66656284" name="H1" />
+  <nuclide ao="0.00010382666666666666" name="H2" />
+  <nuclide ao="0.32964066666666664" name="C12" />
+  <nuclide ao="0.003692666666666666" name="C13" />
+</material>
 ```
 
 Temperature, density and material composition were all created automatically
@@ -218,13 +228,13 @@ A few issues might warrent attention:
 
 For more information, please consult the user guide at:
 
-   https://docs.openmc.org/
+* https://docs.openmc.org/
 
 In particular note the sections concerning installation and usage of NCrystal in
 the sections:
 
-  https://docs.openmc.org/en/stable/usersguide/install.html
-  https://docs.openmc.org/en/stable/usersguide/materials.html
+* https://docs.openmc.org/en/stable/usersguide/install.html
+* https://docs.openmc.org/en/stable/usersguide/materials.html
 
 
 
@@ -245,27 +255,35 @@ the correct settings for doing so. Thus, you can always invoke "ncrystal-config
 active. Depending on how you installed McStas, NCrystal is most likely already
 available. If not, you can try one of the following ways of enabling it:
 
-   $> conda install conda-forge::ncrystal [if you are in a conda-forge env]
-   $> python3 -mpip install ncrystal [for non-conda users]
+```
+$> conda install conda-forge::ncrystal [if you are in a conda-forge env]
+$> python3 -mpip install ncrystal [for non-conda users]
+```
 
 It is beyond the scope for this README to provide a full documentation of
 McStas, or the Union sub-system, but if you are using McStasScript to compose
 your instruments, you can add NCrystal materials into your Union geometry using
 code like:
 
-  from mcstasscript.tools.ncrystal_union import add_ncrystal_union_material
-  add_ncrystal_union_material(instr, name="myAl", cfgstr="Al_sg225.ncmat;temp=10C")
+```
+from mcstasscript.tools.ncrystal_union import add_ncrystal_union_material
+add_ncrystal_union_material(instr, name="myAl", cfgstr="Al_sg225.ncmat;temp=10C")
+```
 
 This creates the material and gives it the name "myAl", which you must later
 attach to a particular Union volume, like for instance:
 
-  myvol.set_parameters(radius=0.01, yheight=0.01,
-                       material_string='"myAl"', priority=1)
+```
+myvol.set_parameters(radius=0.01, yheight=0.01,
+                     material_string='"myAl"', priority=1)
+```
 
 If you are instead hand-editing your instrument files, you can generate code
 which defines Union materials from an NCrystal cfg-string by invoking:
 
+```
 $> python3 -mNCrystal.mcstasutils --union myAl 'Al_sg225.ncmat;temp=250K'
+```
 
 It should be noted that McStas 3.3 also provides a new SHELL syntax which can
 also be used to faciliate this invocation from with a classic .instr file.

{ncrystal_python-4.0.0 → ncrystal_python-4.0.2}/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__ = '4.0.0'
+__version__ = '4.0.2'
 __status__ = "Production"
 __author__ = "NCrystal developers (Thomas Kittelmann, Xiao Xiao Cai)"
 __copyright__ = "Copyright 2015-2024 %s"%__author__

{ncrystal_python-4.0.0 → ncrystal_python-4.0.2}/src/NCrystal/_common.py

@@ -420,14 +420,23 @@ def extract_path( s ):
             return res_try
         return pathlib.Path(s)
 
-def download_url( url, decode_as_utf8_str = True, wrap_exception = True ):
+def download_url( url,
+                  decode_as_utf8_str = True,
+                  wrap_exception = True,
+                  timeout = None,
+                  quiet_network_fail = False ):
+    """Download the provided url. The timeout value is in seconds if given.
+    Returns None on network failure if quiet_network_fail is True.
+    """
     import urllib.request
     import urllib.error
     try:
         req = urllib.request.Request(url)
-        with urllib.request.urlopen(req) as response:
+        with urllib.request.urlopen(req, timeout = timeout ) as response:
             data = response.read()
     except urllib.error.URLError as e:
+        if quiet_network_fail:
+            return None
         if wrap_exception:
             from .exceptions import NCException
             raise NCException(f'Error downloading url "{url}": {e}')

{ncrystal_python-4.0.0 → ncrystal_python-4.0.2}/src/NCrystal/cifutils.py

@@ -1239,7 +1239,27 @@ def _cod_get_cifdata( codid, quiet = False ):
         return c
     if not quiet:
         _nc_common.print(f"Querying the Crystallography Open Database for entry {codid}")
-    result = _nc_common.download_url( "https://www.crystallography.net/cod/%i.cif"%(codid) )
+
+    mirror_urls = [
+        "https://www.crystallography.net/cod/%i.cif",#canonical first
+        'https://qiserver.ugr.es/cod/%i.cif',
+        'http://cod.ibt.lt/cod/%i.cif',
+    ]
+
+    result = None
+    while result is None:
+        #Fail gently and try next mirror - except for the last attempt.
+        url = mirror_urls.pop(0)%codid
+        result = _nc_common.download_url( url,
+                                          timeout = 10.0,
+                                          quiet_network_fail = bool(mirror_urls) )
+        if result or not mirror_urls:
+            break
+        nextdescr = '/'.join(mirror_urls[0].split('/')[0:-1])+'/'
+        _nc_common.print(f'Retrival failed. Trying mirror at: {nextdescr}')
+
+    assert result is not None
+
     if len(_cod_cache)==10:
         _cod_cache.pop(0)
     _cod_cache.append( (codid, result ) )

{ncrystal_python-4.0.0 → ncrystal_python-4.0.2/src/ncrystal_python.egg-info}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.2
 Name: ncrystal-python
-Version: 4.0.0
+Version: 4.0.2
 Summary: Library for thermal neutron transport in crystals and other materials.
 Author: NCrystal developers (Thomas Kittelmann, Xiao Xiao Cai)
 License: The Apache 2.0 license is reproduced in the following. See the NOTICE file for
@@ -222,6 +222,10 @@ Requires-Dist: numpy>=1.22
 NCrystal : A library for thermal neutron transport in crystals and other materials
 ----------------------------------------------------------------------------------
 
+![PyPI - Version](https://img.shields.io/pypi/v/ncrystal)
+![Conda Version](https://img.shields.io/conda/vn/conda-forge/ncrystal)
+![Conda Platform](https://img.shields.io/conda/pn/conda-forge/ncrystal-core)
+
 This is a source distribution of NCrystal, a library and associated tools which
 enables calculations for Monte Carlo simulations of thermal neutrons in crystals
 and other materials. Supported is a range of physics including both coherent,
@@ -321,17 +325,21 @@ your compiler's include path, and that the NCrystal library is linked
 correctly. Here are some examples of how this could for instance be done, with a
 C and a C++ app respectively:
 
-   export LDFLAGS="${LDFLAGS:-} -Wl,-rpath,$(ncrystal-config --show libdir) $(ncrystal-config --show libpath)"
-   export CFLAGS="${CFLAGS:-} -I$(ncrystal-config --show includedir)"
-   export CXXFLAGS="${CXXFLAGS:-} -I$(ncrystal-config --show includedir)"
-   cc -std=c11 ${LDFLAGS} ${CFLAGS} my_c_code.c -o my_c_app
-   c++ -std=c++17 ${LDFLAGS} ${CXXFLAGS} my_cpp_code.cpp -o my_cpp_app
+```
+export LDFLAGS="${LDFLAGS:-} -Wl,-rpath,$(ncrystal-config --show libdir) $(ncrystal-config --show libpath)"
+export CFLAGS="${CFLAGS:-} -I$(ncrystal-config --show includedir)"
+export CXXFLAGS="${CXXFLAGS:-} -I$(ncrystal-config --show includedir)"
+cc -std=c11 ${LDFLAGS} ${CFLAGS} my_c_code.c -o my_c_app
+c++ -std=c++17 ${LDFLAGS} ${CXXFLAGS} my_cpp_code.cpp -o my_cpp_app
+```
 
 Then, in your code you can access the relevant APIs with with statements like:
 
-  #include "NCrystal/NCrystal.hh"     // C++ code, core NCrystal
-  #include "NCrystal/ncrystal.h"      // C code
-  import NCrystal                     ## Python code
+```
+#include "NCrystal/NCrystal.hh"     // C++ code, core NCrystal
+#include "NCrystal/ncrystal.h"      // C code
+import NCrystal                     ## Python code
+```
 
 In the ./examples/ directory of your NCrystal distribution that you got after
 downloading and unpacking the NCrystal source tar-ball, you will find small
@@ -339,8 +347,10 @@ examples of code using NCrystal. For C++/C, there is currently no documentation
 beyond the header files and examples. In the case of Python, there is integrated
 documentation available via the usual "help" function, accessed with:
 
-  import NCrystal
-  help(NCrystal)
+```
+import NCrystal
+help(NCrystal)
+```
 
 There are also several jupyter-lab notebooks showcasing the NCrystal python API
 at https://github.com/mctools/ncrystal-notebooks
@@ -403,13 +413,13 @@ which when used in a complete OpenMC project, results in the following material
 entry being added to the `materials.xml` produced:
 
 ```
-  <material cfg="Polyethylene_CH2.ncmat;temp=50C" id="1" temperature="323.15">
-    <density units="g/cm3" value="0.92" />
-    <nuclide ao="0.66656284" name="H1" />
-    <nuclide ao="0.00010382666666666666" name="H2" />
-    <nuclide ao="0.32964066666666664" name="C12" />
-    <nuclide ao="0.003692666666666666" name="C13" />
-  </material>
+<material cfg="Polyethylene_CH2.ncmat;temp=50C" id="1" temperature="323.15">
+  <density units="g/cm3" value="0.92" />
+  <nuclide ao="0.66656284" name="H1" />
+  <nuclide ao="0.00010382666666666666" name="H2" />
+  <nuclide ao="0.32964066666666664" name="C12" />
+  <nuclide ao="0.003692666666666666" name="C13" />
+</material>
 ```
 
 Temperature, density and material composition were all created automatically
@@ -439,13 +449,13 @@ A few issues might warrent attention:
 
 For more information, please consult the user guide at:
 
-   https://docs.openmc.org/
+* https://docs.openmc.org/
 
 In particular note the sections concerning installation and usage of NCrystal in
 the sections:
 
-  https://docs.openmc.org/en/stable/usersguide/install.html
-  https://docs.openmc.org/en/stable/usersguide/materials.html
+* https://docs.openmc.org/en/stable/usersguide/install.html
+* https://docs.openmc.org/en/stable/usersguide/materials.html
 
 
 
@@ -466,27 +476,35 @@ the correct settings for doing so. Thus, you can always invoke "ncrystal-config
 active. Depending on how you installed McStas, NCrystal is most likely already
 available. If not, you can try one of the following ways of enabling it:
 
-   $> conda install conda-forge::ncrystal [if you are in a conda-forge env]
-   $> python3 -mpip install ncrystal [for non-conda users]
+```
+$> conda install conda-forge::ncrystal [if you are in a conda-forge env]
+$> python3 -mpip install ncrystal [for non-conda users]
+```
 
 It is beyond the scope for this README to provide a full documentation of
 McStas, or the Union sub-system, but if you are using McStasScript to compose
 your instruments, you can add NCrystal materials into your Union geometry using
 code like:
 
-  from mcstasscript.tools.ncrystal_union import add_ncrystal_union_material
-  add_ncrystal_union_material(instr, name="myAl", cfgstr="Al_sg225.ncmat;temp=10C")
+```
+from mcstasscript.tools.ncrystal_union import add_ncrystal_union_material
+add_ncrystal_union_material(instr, name="myAl", cfgstr="Al_sg225.ncmat;temp=10C")
+```
 
 This creates the material and gives it the name "myAl", which you must later
 attach to a particular Union volume, like for instance:
 
-  myvol.set_parameters(radius=0.01, yheight=0.01,
-                       material_string='"myAl"', priority=1)
+```
+myvol.set_parameters(radius=0.01, yheight=0.01,
+                     material_string='"myAl"', priority=1)
+```
 
 If you are instead hand-editing your instrument files, you can generate code
 which defines Union materials from an NCrystal cfg-string by invoking:
 
+```
 $> python3 -mNCrystal.mcstasutils --union myAl 'Al_sg225.ncmat;temp=250K'
+```
 
 It should be noted that McStas 3.3 also provides a new SHELL syntax which can
 also be used to faciliate this invocation from with a classic .instr file.