ncrystal-python 3.9.81__py3-none-any.whl

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Files changed (53) hide show
  1. NCrystal/__init__.py +85 -0
  2. NCrystal/__main__.py +98 -0
  3. NCrystal/_chooks.py +854 -0
  4. NCrystal/_cli_cif2ncmat.py +269 -0
  5. NCrystal/_cli_endf2ncmat.py +503 -0
  6. NCrystal/_cli_hfg2ncmat.py +144 -0
  7. NCrystal/_cli_mcstasunion.py +74 -0
  8. NCrystal/_cli_ncmat2cpp.py +31 -0
  9. NCrystal/_cli_ncmat2hkl.py +180 -0
  10. NCrystal/_cli_nctool.py +1018 -0
  11. NCrystal/_cli_vdos2ncmat.py +463 -0
  12. NCrystal/_cli_verifyatompos.py +257 -0
  13. NCrystal/_cliimpl.py +307 -0
  14. NCrystal/_cliwrap_config.py +36 -0
  15. NCrystal/_common.py +499 -0
  16. NCrystal/_coreimpl.py +114 -0
  17. NCrystal/_hfgdata.py +546 -0
  18. NCrystal/_hklobjects.py +136 -0
  19. NCrystal/_is_std.py +0 -0
  20. NCrystal/_locatelib.py +210 -0
  21. NCrystal/_miscimpl.py +354 -0
  22. NCrystal/_mmc.py +757 -0
  23. NCrystal/_msg.py +60 -0
  24. NCrystal/_ncmat2cpp_impl.py +445 -0
  25. NCrystal/_ncmatimpl.py +2131 -0
  26. NCrystal/_numpy.py +76 -0
  27. NCrystal/_testimpl.py +579 -0
  28. NCrystal/api.py +56 -0
  29. NCrystal/atomdata.py +177 -0
  30. NCrystal/cfgstr.py +77 -0
  31. NCrystal/cifutils.py +1795 -0
  32. NCrystal/cli.py +96 -0
  33. NCrystal/constants.py +134 -0
  34. NCrystal/core.py +1910 -0
  35. NCrystal/datasrc.py +226 -0
  36. NCrystal/exceptions.py +66 -0
  37. NCrystal/hfg2ncmat.py +270 -0
  38. NCrystal/mcstasutils.py +438 -0
  39. NCrystal/misc.py +317 -0
  40. NCrystal/mmc.py +35 -0
  41. NCrystal/ncmat.py +778 -0
  42. NCrystal/ncmat2cpp.py +80 -0
  43. NCrystal/obsolete.py +67 -0
  44. NCrystal/plot.py +484 -0
  45. NCrystal/plugins.py +49 -0
  46. NCrystal/test.py +76 -0
  47. NCrystal/vdos.py +1034 -0
  48. ncrystal_python-3.9.81.dist-info/LICENSE +206 -0
  49. ncrystal_python-3.9.81.dist-info/METADATA +515 -0
  50. ncrystal_python-3.9.81.dist-info/RECORD +53 -0
  51. ncrystal_python-3.9.81.dist-info/WHEEL +5 -0
  52. ncrystal_python-3.9.81.dist-info/entry_points.txt +10 -0
  53. ncrystal_python-3.9.81.dist-info/top_level.txt +1 -0
NCrystal/test.py ADDED
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+
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+ ################################################################################
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+ ## ##
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+ ## This file is part of NCrystal (see https://mctools.github.io/ncrystal/) ##
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+ ## ##
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+ ## Copyright 2015-2024 NCrystal developers ##
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+ ## ##
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+ ## Licensed under the Apache License, Version 2.0 (the "License"); ##
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+ ## you may not use this file except in compliance with the License. ##
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+ ## You may obtain a copy of the License at ##
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+ ## ##
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+ ## http://www.apache.org/licenses/LICENSE-2.0 ##
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+ ## ##
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+ ## Unless required by applicable law or agreed to in writing, software ##
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+ ## distributed under the License is distributed on an "AS IS" BASIS, ##
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+ ## WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. ##
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+ ## See the License for the specific language governing permissions and ##
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+ ## limitations under the License. ##
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+ ## ##
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+ ################################################################################
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+
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+ """Module which is intended to trigger the built-in test from the command line
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+ by running python3 -m NCrystal.test"""
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+
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+ from ._testimpl import ( test, test_cmdline, test_cmake, # noqa F401
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+ test_extra, test_all ) # noqa F401
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+
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+ if __name__ == '__main__':
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+ from . import _testimpl as _tests
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+ import sys
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+ args=set(sys.argv[1:])
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+ if '-h' in args or '--help' in args:
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+ print('Run tests. By default the standard tests if no keywords (std/cmake/cmdline/extra/all)\n'
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+ 'are supplied (use "verbose"/"quiet" for printout control).')
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+ raise SystemExit
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+ do_quiet = ('quiet' in args)
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+ do_verbose = ( not do_quiet) and ('verbose' in args)
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+ do_cmake = ('cmake' in args)
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+ do_cmdline = ('cmdline' in args)
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+ do_extra = ('extra' in args)
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+ do_all = ('all' in args)
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+ do_std = ('std' in args)
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+
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+ if not do_cmake and not do_cmdline and not do_extra and not do_all:
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+ do_std = True
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+
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+ unknown = args - set(['cmake','cmdline','extra','all','std','verbose','quiet'])
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+ for u in unknown:
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+ raise SystemExit('Unknown keyword: %s'%u)
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+
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+ test_kwargs = dict( verbose = ('quiet' if do_quiet else do_verbose) )
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+ if do_extra and do_cmake:
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+ do_all = True
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+
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+ if ( do_cmake and do_std and do_cmdline ):
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+ do_all = True
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+
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+ if do_all:
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+ _tests.test( **test_kwargs )
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+ _tests.test_cmdline( **test_kwargs )
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+ _tests.test_cmake( **test_kwargs )
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+ raise SystemExit
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+
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+ if do_extra:
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+ _tests.test_extra( **test_kwargs )
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+ do_std = False
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+ do_cmdline = False
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+
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+ if do_std:
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+ _tests.test( **test_kwargs )
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+
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+ if do_cmdline:
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+ _tests.test_cmdline( **test_kwargs )
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+
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+ if do_cmake:
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+ _tests.test_cmake( **test_kwargs )