ncrystal-python 3.9.81__py3-none-any.whl

ncrystal_python-3.9.81.dist-info/METADATA

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+Metadata-Version: 2.2
+Name: ncrystal-python
+Version: 3.9.81
+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
+        important details of how it applies to the distributed NCrystal code.
+        
+        
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+Classifier: Programming Language :: Python :: 3
+Classifier: License :: OSI Approved :: Apache Software License
+Classifier: Operating System :: Unix
+Requires-Python: >=3.8
+Description-Content-Type: text/markdown
+License-File: LICENSE
+Requires-Dist: numpy
+
+NCrystal : A library for thermal neutron transport in crystals and other materials
+----------------------------------------------------------------------------------
+
+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,
+incoherent, elastic and inelastic scatterings in a wide range of materials,
+including crystal powders, mosaic single crystals, layered single crystals,
+amorphous solids, and liquids. Multiphase materials or isotopically enriched
+material are supported as well, and the framework furthermore supports
+phase-contrast (SANS) physics. Written in C++, interfaces and infrastructure
+facilitate integration into existing simulation frameworks such as OpenMC
+(https://docs.openmc.org/), Geant4 (https://geant4.web.cern.ch/) or McStas
+(http://mcstas.org/), as well as allowing direct usage from C++, C or Python
+code or via command-line tools. While the C++ library is designed with a high
+degree of flexibility in mind for developers, typical end-user configuration is
+deliberately kept simple and uniform across various applications and APIs - this
+for instance allows tuning and validation of a particular crystal setup to be
+performed in one tool before it is then deployed in another.
+
+In addition to code and tools, the NCrystal distribution also includes a set of
+validated data files, covering many crystals important at neutron scattering
+facilities. For more information about the properties and validity of each file,
+users are referred to the dedicated page at:
+
+  https://github.com/mctools/ncrystal/wiki/Data-library
+
+Supporting compilation with all modern C++ standards (C++11 and later), the code
+has no third-party dependencies and is available under the highly liberal open
+source Apache 2.0 license (see NOTICE and LICENSE files for usage conditions and
+the INSTALL file for build and installation instructions). NCrystal was
+developed in close collaboration by Xiao Xiao Cai (DTU, ESS) and Thomas
+Kittelmann (ESS) and was supported in part by the European Union's Horizon 2020
+research and innovation programme under grant agreement No 676548 (the
+BrightnESS project) and 951782 (the HighNESS project).
+
+A very substantial effort went into developing NCrystal. If you use it for your
+work, we would appreciate it if you would use the following primary reference in
+your work:
+
+  X.-X. Cai and T. Kittelmann, NCrystal: A library for thermal neutron
+  transport, Computer Physics Communications 246 (2020) 106851,
+  https://doi.org/10.1016/j.cpc.2019.07.015
+
+For work benefitting from elastic physics (e.g. Bragg diffraction), we
+furthermore request that you additionally also use the following reference in
+your work:
+
+  T. Kittelmann and X.-X. Cai, Elastic neutron scattering models
+  for NCrystal, Computer Physics Communications 267 (2021) 108082,
+  https://doi.org/10.1016/j.cpc.2021.108082
+
+For work benefitting from our inelastic physics, we furthermore request that you
+additionally also use the following reference in your work:
+
+  X.-X. Cai, T. Kittelmann, et. al., "Rejection-based sampling of inelastic
+  neutron scattering", Journal of Computational Physics 380 (2019) 400-407,
+  https://doi.org/10.1016/j.jcp.2018.11.043
+
+The rest of this file gives a brief overview of the manners in which NCrystal
+capabilities can be utilised. Further instructions and documentation, along with
+the latest version of NCrystal, can be found at https://mctools.github.io/ncrystal/
+
+
+
+Using the NCrystal installation from the command-line
+-----------------------------------------------------
+
+After installing NCrystal and having sourced the setup.sh script mentioned in
+the INSTALL file, you can run any of the commands from the $NCRYSTALDIR/bin
+directory, which includes example code as well as the "nctool" command. Start by
+reading the usage instructions:
+
+$> nctool --help
+
+Assuming you chose to install data files, you can try to let NCrystal load one
+of the data files found in $NCRYSTALDIR/data/ (or provide the absolute path to a
+data file downloaded from https://github.com/mctools/ncrystal/wiki/Data-library)
+and either dump the derived information to the terminal...:
+
+$> nctool --dump 'Al_sg225.ncmat;temp=10C'
+
+Note that this included a choice of temperature. If you leave it out, it will
+usually default to room temperature (20C). You can also plot (powder)
+cross-sections and sampled scatter angles with:
+
+$> nctool 'Al_sg225.ncmat;temp=10C'
+
+
+
+Using the NCrystal installation from C++ (including Geant4), C or Python code
+-----------------------------------------------------------------------------
+
+If you wish to use NCrystal from Python code, there is no special setup
+needed. If you on the other hand wish to use NCrystal from your compiled C++ or
+C code, you must put appropriate build flags. The recommended way is using CMake
+to do this (see next section), but otherwise you must ensure that the NCrystal
+header files are in your compiler's include path, and that the NCrystal library
+is linked correctly. Here are some examples of how this could for instance be
+done, with a C and a C++ app respectively:
+
+   export LDFLAGS="${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
+
+If using the NCrystal-Geant4 interfaces, you should also add "-lG4NCrystal" to
+the link flags.
+
+Then, in your code you can access the relevant APIs with with statements like:
+
+  #include "NCrystal/NCrystal.hh"     // C++ code, core NCrystal
+  #include "G4NCrystal/G4NCrystal.hh" // C++ code, for Geant4 users
+  #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
+examples of code using NCrystal. For C++/C and Geant4, 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)
+
+There are also several jupyter-lab notebooks showcasing the NCrystal python API
+at https://github.com/mctools/ncrystal-notebooks
+
+
+
+Configuring CMake-based projects to use NCrystal
+------------------------------------------------
+
+Assuming NCrystal was built and installed via CMake, it is possible and
+recommended for client projects to simply use NCrystal as a CMake package in
+order to correctly build their C/C++ code which depends on the NCrystal C++ or C
+APIs.
+
+Depending on where NCrystal was installed on the system, it might be necessary
+to let CMake know about it via the usual mechanisms (for instance passing
+-DNCrystal_DIR=/path/to/ncrystalinstall as an argument to cmake on the command
+line).
+
+CMake code for a small project using NCrystal might look like the following
+(assume that exampleapp.cc below includes the NCrystal/NCrystal.hh header):
+
+  cmake_minimum_required(VERSION 3.10...3.26)
+  project(MyExampleProject LANGUAGES CXX)
+  execute_process( COMMAND ncrystal-config --show cmakedir
+                   OUTPUT_VARIABLE NCrystal_DIR
+                   OUTPUT_STRIP_TRAILING_WHITESPACE )
+  find_package(NCrystal REQUIRED)
+  add_executable(exampleapp "${PROJECT_SOURCE_DIR}/exampleapp.cc")
+  target_link_libraries( exampleapp NCrystal::NCrystal )
+  install( TARGETS exampleapp DESTINATION bin )
+
+Note that the "execute_process( ... )" command above is optional, but is
+required before the code can work in an environment where the NCrystal CMake
+modules are not automatically injected into the CMake package search path (this
+notably includes NCrystal installed via "pip install ncrystal").
+
+If the NCrystal-Geant4 bindings are needed, they must be explicitly requested,
+and the NCrystal::G4NCrystal target added as a dependency for downstream code:
+
+  find_package(NCrystal REQUIRED COMPONENTS GEANT4BINDINGS )
+  target_link_libraries( exampleapp NCrystal::G4NCrystal )
+
+This will of course fail if NCrystal was not build with Geant4 support
+(i.e. configured with -DNCRYSTAL_ENABLE_GEANT4=ON). Note: currently (August
+2024), NCrystal conda and pip packages are built *without* Geant4 support.
+
+
+
+Using the NCrystal installation from OpenMC
+-----------------------------------------------------------------------------
+
+Using NCrystal materials in openmc is supported since OpenMC release 13.3, and
+uses a nice simple syntax in the Python API:
+
+```
+mat = openmc.Material.from_ncrystal('Polyethylene_CH2.ncmat;temp=50C')
+```
+
+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>
+```
+
+Temperature, density and material composition were all created automatically
+from the cfg-string, and the cfg-string itself was also encoded. Upon launching
+the simulation with the OpenMC binary executable `openmc`, it will handle the
+material as usual, except that low-energy neutron scattering physics (currently
+defined as ($E<5eV$) will be provided by the algorithms in NCrystal.
+
+A few issues might warrent attention:
+
+1. If you try to assemble the above xml manually, it is rather unlikely that you
+   will get the base densities and compositions right. It is safest to stick to
+   let the Python API compose the xml for you.
+2. After creation with `mat=openmc.Material.from_ncrystal(..)`, you can not use
+   the usual OpenMC API to modify the material density, temperature, or
+   composition. So be sure to reflect the final desired material inside the
+   NCrystal cfg-string.
+3. The OpenMC binaries must have been built with NCrystal support, or your job
+   will fail once you launch the simulation (you can check for this by running
+   the command `openmc -v`). Specifically (as documented on
+   https://docs.openmc.org/en/stable/usersguide/install.html) you must supply
+   the CMake flag `cmake -DOPENMC_USE_NCRYSTAL=on ..` (and make sure NCrystal is
+   available already).  Note: we have agreement from OpenMC developers to enable
+   NCrystal support by default in the conda-forge version of OpenMC. So in "the
+   near future" (summer/fall 2023) conda users will always have NCrystal support
+   available in OpenMC.
+
+For more information, please consult the user guide at:
+
+   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
+
+
+
+Using the NCrystal installation from McStas
+-----------------------------------------------------------------------------
+
+NOTE: The following discussion concerns the modern McStas 3 branch, and might in
+particular not be 100% accurate for releases earlier than McStas 3.3 (probably
+OK for v3.2 though).
+
+You can use NCrystal in two ways in McStas. You can either use it for advanced
+studies with the McStas Union sub-system through the NCrystal_process component,
+or it can be used via the dedicated NCrystal_sample.comp which is simpler but
+less feature rich. In any case, the McStas instrument file compilation will need
+to build against NCrystal, and it uses the ncrystal-config command to figure out
+the correct settings for doing so. Thus, you can always invoke "ncrystal-config
+-s" to find out if you have the right NCrystal installation available and
+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 -c conda-forge ncrystal [if you are in a conda-forge env]
+   $> python3 -mpip install ncrystal [for non-conda users]
+   $> . $MCSTAS/setup.sh [obsolete way]
+
+It is beyond the scope for this README to provide a full documentation of
+McStas, or the Union sub-system, but if you are using McStasScript to compose
+your instruments, you can add NCrystal materials into your Union geometry using
+code like:
+
+  from mcstasscript.tools.ncrystal_union import add_ncrystal_union_material
+  add_ncrystal_union_material(instr, name="myAl", cfgstr="Al_sg225.ncmat;temp=10C")
+
+This creates the material and gives it the name "myAl", which you must later
+attach to a particular Union volume, like for instance:
+
+  myvol.set_parameters(radius=0.01, yheight=0.01,
+                       material_string='"myAl"', priority=1)
+
+If you are instead hand-editing your instrument files, you can generate code
+which defines Union materials from an NCrystal cfg-string by invoking:
+
+$> 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.
+
+On the other hand, the dedicated NCrystal_sample.comp component, embeds NCrystal
+material simulations into simple shapes (currently boxes, cylinders and
+spheres), and can be used for components representing samples, filters or
+monochromators, entrance windows, etc. The component is since McStas v3.3 part
+of the McStas release itself, and can be used in a .instr file - for instance if
+you wish to set up an r=1cm sphere with powdered sapphire you would write:
+
+COMPONENT mysample = NCrystal_sample(cfg="Al2O3_sg167_Corundum.ncmat",radius=0.01)
+AT (0, 0, 0) RELATIVE PREVIOUS
+
+For more documentation about the NCrystal_sample component, run:
+
+$> mcdoc NCrystal_sample
+
+Or consult the documentation online at https://www.mcstas.org/download/components/

ncrystal_python-3.9.81.dist-info/RECORD

@@ -0,0 +1,53 @@
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+ncrystal_python-3.9.81.dist-info/RECORD,,

ncrystal_python-3.9.81.dist-info/WHEEL

@@ -0,0 +1,5 @@
+Wheel-Version: 1.0
+Generator: setuptools (75.8.0)
+Root-Is-Purelib: true
+Tag: py3-none-any
+

ncrystal_python-3.9.81.dist-info/entry_points.txt

@@ -0,0 +1,10 @@
+[console_scripts]
+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
+nctool = NCrystal._cli_nctool:main

ncrystal_python-3.9.81.dist-info/top_level.txt

@@ -0,0 +1 @@
+NCrystal