ncrystal 4.0.0__py3-none-any.whl
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The Apache 2.0 license is reproduced in the following. See the NOTICE file for
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important details of how it applies to the distributed NCrystal code.
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Apache License
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Version 2.0, January 2004
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Metadata-Version: 2.2
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Name: ncrystal
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Version: 4.0.0
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Summary: Library for thermal neutron transport in crystals and other materials.
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Author: NCrystal developers (Thomas Kittelmann, Xiao Xiao Cai)
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License: The Apache 2.0 license is reproduced in the following. See the NOTICE file for
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important details of how it applies to the distributed NCrystal code.
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Apache License
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Version 2.0, January 2004
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http://www.apache.org/licenses/
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TERMS AND CONDITIONS FOR USE, REPRODUCTION, AND DISTRIBUTION
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"License" shall mean the terms and conditions for use, reproduction,
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and distribution as defined by Sections 1 through 9 of this document.
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"Licensor" shall mean the copyright owner or entity authorized by
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"Source" form shall mean the preferred form for making modifications,
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including but not limited to software source code, documentation
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source, and configuration files.
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copyright license to reproduce, prepare Derivative Works of,
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NCrystal : A library for thermal neutron transport in crystals and other materials
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----------------------------------------------------------------------------------
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This is a source distribution of NCrystal, a library and associated tools which
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enables calculations for Monte Carlo simulations of thermal neutrons in crystals
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and other materials. Supported is a range of physics including both coherent,
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incoherent, elastic and inelastic scatterings in a wide range of materials,
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including crystal powders, mosaic single crystals, layered single crystals,
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amorphous solids, and liquids. Multiphase materials or isotopically enriched
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material are supported as well, and the framework furthermore supports
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phase-contrast (SANS) physics. Written in C++, interfaces and infrastructure
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facilitate integration into existing simulation frameworks such as OpenMC
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(https://docs.openmc.org/), Geant4 (https://geant4.web.cern.ch/) or McStas
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(http://mcstas.org/), as well as allowing direct usage from C++, C or Python
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code or via command-line tools. While the C++ library is designed with a high
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degree of flexibility in mind for developers, typical end-user configuration is
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deliberately kept simple and uniform across various applications and APIs - this
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for instance allows tuning and validation of a particular material configuration
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to be performed in one tool before it is then deployed in another.
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In addition to code and tools, the NCrystal distribution also includes a set of
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validated data files, covering many crystals important at neutron scattering
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facilities. For more information about the properties and validity of each file,
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users are referred to the dedicated page at:
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https://github.com/mctools/ncrystal/wiki/Data-library
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Supporting compilation with all modern C++ standards (C++11 and later), the code
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has no third-party dependencies and is available under the highly liberal open
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source Apache 2.0 license (see NOTICE and LICENSE files for usage conditions and
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the INSTALL file for build and installation instructions). NCrystal was
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developed in close collaboration by Xiao Xiao Cai (DTU, ESS) and Thomas
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Kittelmann (ESS) and was supported in part by the European Union's Horizon 2020
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research and innovation programme under grant agreement No 676548 (the
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BrightnESS project) and 951782 (the HighNESS project).
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A very substantial effort went into developing NCrystal. If you use it for your
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work, we would appreciate it if you would use the following primary reference in
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your work:
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X.-X. Cai and T. Kittelmann, NCrystal: A library for thermal neutron
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transport, Computer Physics Communications 246 (2020) 106851,
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https://doi.org/10.1016/j.cpc.2019.07.015
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For work benefitting from elastic physics (e.g. Bragg diffraction), we
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furthermore request that you additionally also use the following reference in
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your work:
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T. Kittelmann and X.-X. Cai, Elastic neutron scattering models
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for NCrystal, Computer Physics Communications 267 (2021) 108082,
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https://doi.org/10.1016/j.cpc.2021.108082
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For work benefitting from our inelastic physics, we furthermore request that you
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additionally also use the following reference in your work:
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X.-X. Cai, T. Kittelmann, et. al., "Rejection-based sampling of inelastic
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neutron scattering", Journal of Computational Physics 380 (2019) 400-407,
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https://doi.org/10.1016/j.jcp.2018.11.043
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The rest of this file gives a brief overview of the manners in which NCrystal
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capabilities can be utilised. Further instructions and documentation, along with
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the latest version of NCrystal, can be found at https://mctools.github.io/ncrystal/
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Using the NCrystal installation from the command-line
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-----------------------------------------------------
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After installing NCrystal and having sourced the setup.sh script mentioned in
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the INSTALL file, you can run any of the commands from the $NCRYSTALDIR/bin
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directory, which includes example code as well as the "nctool" command. Start by
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reading the usage instructions:
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$> nctool --help
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Assuming you chose to install data files, you can try to let NCrystal load one
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of the data files found in $NCRYSTALDIR/data/ (or provide the absolute path to a
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data file downloaded from https://github.com/mctools/ncrystal/wiki/Data-library)
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and either dump the derived information to the terminal...:
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$> nctool --dump 'Al_sg225.ncmat;temp=10C'
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Note that this included a choice of temperature. If you leave it out, it will
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usually default to room temperature (20C). You can also plot (powder)
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cross-sections and sampled scatter angles with:
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$> nctool 'Al_sg225.ncmat;temp=10C'
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Using the NCrystal installation from C++, C or Python code
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-----------------------------------------------------------------------------
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If you wish to use NCrystal from Python code, there is no special setup needed,
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assuming NCrystal was installed correctly (cf. INSTALL.md). If you on the other
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hand wish to use NCrystal from your compiled C++ or C code, you must put
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appropriate build flags. The recommended way is using CMake to do this (see next
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section), but otherwise you must ensure that the NCrystal header files are in
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your compiler's include path, and that the NCrystal library is linked
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correctly. Here are some examples of how this could for instance be done, with a
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C and a C++ app respectively:
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export LDFLAGS="${LDFLAGS:-} -Wl,-rpath,$(ncrystal-config --show libdir) $(ncrystal-config --show libpath)"
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export CFLAGS="${CFLAGS:-} -I$(ncrystal-config --show includedir)"
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export CXXFLAGS="${CXXFLAGS:-} -I$(ncrystal-config --show includedir)"
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cc -std=c11 ${LDFLAGS} ${CFLAGS} my_c_code.c -o my_c_app
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c++ -std=c++17 ${LDFLAGS} ${CXXFLAGS} my_cpp_code.cpp -o my_cpp_app
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Then, in your code you can access the relevant APIs with with statements like:
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#include "NCrystal/NCrystal.hh" // C++ code, core NCrystal
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#include "NCrystal/ncrystal.h" // C code
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import NCrystal ## Python code
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In the ./examples/ directory of your NCrystal distribution that you got after
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downloading and unpacking the NCrystal source tar-ball, you will find small
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examples of code using NCrystal. For C++/C, there is currently no documentation
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beyond the header files and examples. In the case of Python, there is integrated
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documentation available via the usual "help" function, accessed with:
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import NCrystal
|
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help(NCrystal)
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There are also several jupyter-lab notebooks showcasing the NCrystal python API
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at https://github.com/mctools/ncrystal-notebooks
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Configuring CMake-based projects to use NCrystal
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------------------------------------------------
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Assuming NCrystal was built and installed via CMake, it is possible and
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recommended for client projects to simply use NCrystal as a CMake package in
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order to correctly build their C/C++ code which depends on the NCrystal C++ or C
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APIs.
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Depending on where NCrystal was installed on the system, it might be necessary
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to let CMake know about it via the usual mechanisms (for instance passing
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-DNCrystal_DIR=/path/to/ncrystalinstall as an argument to cmake on the command
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line).
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CMake code for a small project using NCrystal might look like the following
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(assume that exampleapp.cc below includes the NCrystal/NCrystal.hh header):
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cmake_minimum_required(VERSION 3.10...3.26)
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project(MyExampleProject LANGUAGES CXX)
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|
+
execute_process( COMMAND "ncrystal-config" "--show" "cmakedir"
|
|
391
|
+
OUTPUT_VARIABLE NCrystal_DIR
|
|
392
|
+
OUTPUT_STRIP_TRAILING_WHITESPACE )
|
|
393
|
+
find_package(NCrystal 4.0.0 REQUIRED)
|
|
394
|
+
add_executable(exampleapp "${PROJECT_SOURCE_DIR}/exampleapp.cc")
|
|
395
|
+
target_link_libraries( exampleapp NCrystal::NCrystal )
|
|
396
|
+
install( TARGETS exampleapp DESTINATION bin )
|
|
397
|
+
|
|
398
|
+
Note that the "execute_process( ... )" command above is optional, but is
|
|
399
|
+
required before the code can work in an environment where the NCrystal CMake
|
|
400
|
+
modules are not automatically injected into the CMake package search path (this
|
|
401
|
+
notably includes NCrystal installed via "pip install ncrystal").
|
|
402
|
+
|
|
403
|
+
|
|
404
|
+
|
|
405
|
+
Using the NCrystal with Geant4
|
|
406
|
+
------------------------------
|
|
407
|
+
|
|
408
|
+
The instructions for the NCrystal-Geant4 bindings are currently being
|
|
409
|
+
updated. Once complete, they will appear on
|
|
410
|
+
https://github.com/mctools/ncrystal-geant4
|
|
411
|
+
|
|
412
|
+
|
|
413
|
+
|
|
414
|
+
Using NCrystal with OpenMC
|
|
415
|
+
--------------------------
|
|
416
|
+
|
|
417
|
+
Using NCrystal materials in OpenMc is supported since OpenMC release 13.3, and
|
|
418
|
+
uses a nice simple syntax in the Python API:
|
|
419
|
+
|
|
420
|
+
```
|
|
421
|
+
mat = openmc.Material.from_ncrystal('Polyethylene_CH2.ncmat;temp=50C')
|
|
422
|
+
```
|
|
423
|
+
|
|
424
|
+
which when used in a complete OpenMC project, results in the following material
|
|
425
|
+
entry being added to the `materials.xml` produced:
|
|
426
|
+
|
|
427
|
+
```
|
|
428
|
+
<material cfg="Polyethylene_CH2.ncmat;temp=50C" id="1" temperature="323.15">
|
|
429
|
+
<density units="g/cm3" value="0.92" />
|
|
430
|
+
<nuclide ao="0.66656284" name="H1" />
|
|
431
|
+
<nuclide ao="0.00010382666666666666" name="H2" />
|
|
432
|
+
<nuclide ao="0.32964066666666664" name="C12" />
|
|
433
|
+
<nuclide ao="0.003692666666666666" name="C13" />
|
|
434
|
+
</material>
|
|
435
|
+
```
|
|
436
|
+
|
|
437
|
+
Temperature, density and material composition were all created automatically
|
|
438
|
+
from the cfg-string, and the cfg-string itself was also encoded. Upon launching
|
|
439
|
+
the simulation with the OpenMC binary executable `openmc`, it will handle the
|
|
440
|
+
material as usual, except that low-energy neutron scattering physics (currently
|
|
441
|
+
defined as ($E<5eV$) will be provided by the algorithms in NCrystal.
|
|
442
|
+
|
|
443
|
+
A few issues might warrent attention:
|
|
444
|
+
|
|
445
|
+
1. If you try to assemble the above xml manually, it is rather unlikely that you
|
|
446
|
+
will get the base densities and compositions right. It is safest to stick to
|
|
447
|
+
let the Python API compose the xml for you.
|
|
448
|
+
2. After creation with `mat=openmc.Material.from_ncrystal(..)`, you can not use
|
|
449
|
+
the usual OpenMC API to modify the material density, temperature, or
|
|
450
|
+
composition. So be sure to reflect the final desired material inside the
|
|
451
|
+
NCrystal cfg-string.
|
|
452
|
+
3. The OpenMC binaries must have been built with NCrystal support, or your job
|
|
453
|
+
will fail once you launch the simulation (you can check for this by running
|
|
454
|
+
the command `openmc -v`). Specifically (as documented on
|
|
455
|
+
https://docs.openmc.org/en/stable/usersguide/install.html) you must supply
|
|
456
|
+
the CMake flag `cmake -DOPENMC_USE_NCRYSTAL=on ..` (and make sure NCrystal is
|
|
457
|
+
available already). Note: we have agreement from OpenMC developers to enable
|
|
458
|
+
NCrystal support by default in the conda-forge version of OpenMC. So in "the
|
|
459
|
+
near future" (summer/fall 2023) conda users will always have NCrystal support
|
|
460
|
+
available in OpenMC.
|
|
461
|
+
|
|
462
|
+
For more information, please consult the user guide at:
|
|
463
|
+
|
|
464
|
+
https://docs.openmc.org/
|
|
465
|
+
|
|
466
|
+
In particular note the sections concerning installation and usage of NCrystal in
|
|
467
|
+
the sections:
|
|
468
|
+
|
|
469
|
+
https://docs.openmc.org/en/stable/usersguide/install.html
|
|
470
|
+
https://docs.openmc.org/en/stable/usersguide/materials.html
|
|
471
|
+
|
|
472
|
+
|
|
473
|
+
|
|
474
|
+
Using NCrystal with McStas
|
|
475
|
+
--------------------------
|
|
476
|
+
|
|
477
|
+
NOTE: The following discussion concerns the modern McStas 3 branch, and might in
|
|
478
|
+
particular not be 100% accurate for releases earlier than McStas 3.3 (probably
|
|
479
|
+
OK for v3.2 though).
|
|
480
|
+
|
|
481
|
+
You can use NCrystal in two ways in McStas. You can either use it for advanced
|
|
482
|
+
studies with the McStas Union sub-system through the NCrystal_process component,
|
|
483
|
+
or it can be used via the dedicated NCrystal_sample.comp which is simpler but
|
|
484
|
+
less feature rich. In any case, the McStas instrument file compilation will need
|
|
485
|
+
to build against NCrystal, and it uses the ncrystal-config command to figure out
|
|
486
|
+
the correct settings for doing so. Thus, you can always invoke "ncrystal-config
|
|
487
|
+
-s" to find out if you have the right NCrystal installation available and
|
|
488
|
+
active. Depending on how you installed McStas, NCrystal is most likely already
|
|
489
|
+
available. If not, you can try one of the following ways of enabling it:
|
|
490
|
+
|
|
491
|
+
$> conda install conda-forge::ncrystal [if you are in a conda-forge env]
|
|
492
|
+
$> python3 -mpip install ncrystal [for non-conda users]
|
|
493
|
+
|
|
494
|
+
It is beyond the scope for this README to provide a full documentation of
|
|
495
|
+
McStas, or the Union sub-system, but if you are using McStasScript to compose
|
|
496
|
+
your instruments, you can add NCrystal materials into your Union geometry using
|
|
497
|
+
code like:
|
|
498
|
+
|
|
499
|
+
from mcstasscript.tools.ncrystal_union import add_ncrystal_union_material
|
|
500
|
+
add_ncrystal_union_material(instr, name="myAl", cfgstr="Al_sg225.ncmat;temp=10C")
|
|
501
|
+
|
|
502
|
+
This creates the material and gives it the name "myAl", which you must later
|
|
503
|
+
attach to a particular Union volume, like for instance:
|
|
504
|
+
|
|
505
|
+
myvol.set_parameters(radius=0.01, yheight=0.01,
|
|
506
|
+
material_string='"myAl"', priority=1)
|
|
507
|
+
|
|
508
|
+
If you are instead hand-editing your instrument files, you can generate code
|
|
509
|
+
which defines Union materials from an NCrystal cfg-string by invoking:
|
|
510
|
+
|
|
511
|
+
$> python3 -mNCrystal.mcstasutils --union myAl 'Al_sg225.ncmat;temp=250K'
|
|
512
|
+
|
|
513
|
+
It should be noted that McStas 3.3 also provides a new SHELL syntax which can
|
|
514
|
+
also be used to faciliate this invocation from with a classic .instr file.
|
|
515
|
+
|
|
516
|
+
On the other hand, the dedicated NCrystal_sample.comp component, embeds NCrystal
|
|
517
|
+
material simulations into simple shapes (currently boxes, cylinders and
|
|
518
|
+
spheres), and can be used for components representing samples, filters or
|
|
519
|
+
monochromators, entrance windows, etc. The component is since McStas v3.3 part
|
|
520
|
+
of the McStas release itself, and can be used in a .instr file - for instance if
|
|
521
|
+
you wish to set up an r=1cm sphere with powdered sapphire you would write:
|
|
522
|
+
|
|
523
|
+
COMPONENT mysample = NCrystal_sample(cfg="Al2O3_sg167_Corundum.ncmat",radius=0.01)
|
|
524
|
+
AT (0, 0, 0) RELATIVE PREVIOUS
|
|
525
|
+
|
|
526
|
+
For more documentation about the NCrystal_sample component, run:
|
|
527
|
+
|
|
528
|
+
$> mcdoc NCrystal_sample
|
|
529
|
+
|
|
530
|
+
Or consult the documentation online at
|
|
531
|
+
https://www.mcstas.org/download/components/
|
|
@@ -0,0 +1,5 @@
|
|
|
1
|
+
ncrystal-4.0.0.dist-info/LICENSE,sha256=cSwpZfFyXSC1mBPZgO2TbtGwoH2tR1SomMa5tEUU9o0,11509
|
|
2
|
+
ncrystal-4.0.0.dist-info/METADATA,sha256=Vt-3mkQYRZZHJaCw6L_qgvjlEWmsmnhRZ2-WvvhverU,28175
|
|
3
|
+
ncrystal-4.0.0.dist-info/WHEEL,sha256=In9FTNxeP60KnTkGw7wk6mJPYd_dQSjEZmXdBdMCI-8,91
|
|
4
|
+
ncrystal-4.0.0.dist-info/top_level.txt,sha256=AbpHGcgLb-kRsJGnwFEktk7uzpZOCcBY74-YBdrKVGs,1
|
|
5
|
+
ncrystal-4.0.0.dist-info/RECORD,,
|
|
@@ -0,0 +1 @@
|
|
|
1
|
+
|