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Merge pull request #1277 from ReactionMechanismGenerator/update_headers
Update copyright and file headers
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LICENSE.txt

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Copyright (c) 2002-2017 Prof. William H. Green ([email protected]),
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Copyright (c) 2002-2018 Prof. William H. Green ([email protected]),
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Prof. Richard H. West ([email protected]) and the RMG Team ([email protected])
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Permission is hereby granted, free of charge, to any person obtaining a

cantherm.py

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#!/usr/bin/env python
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# encoding: utf-8
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# -*- coding: utf-8 -*-
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################################################################################
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#
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# RMG - Reaction Mechanism Generator
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#
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# Copyright (c) 2002-2015 Prof. William H. Green ([email protected]),
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# Prof. Richard H. West ([email protected]) and the RMG Team ([email protected])
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#
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# Permission is hereby granted, free of charge, to any person obtaining a
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# copy of this software and associated documentation files (the "Software"),
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# to deal in the Software without restriction, including without limitation
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# the rights to use, copy, modify, merge, publish, distribute, sublicense,
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# and/or sell copies of the Software, and to permit persons to whom the
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# Software is furnished to do so, subject to the following conditions:
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#
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# The above copyright notice and this permission notice shall be included in
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# all copies or substantial portions of the Software.
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#
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# THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
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# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
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# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL
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# THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
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# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING
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# FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER
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# DEALINGS IN THE SOFTWARE.
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#
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################################################################################
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###############################################################################
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# #
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# RMG - Reaction Mechanism Generator #
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# #
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# Copyright (c) 2002-2018 Prof. William H. Green ([email protected]), #
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# Prof. Richard H. West ([email protected]) and the RMG Team ([email protected]) #
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# #
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# Permission is hereby granted, free of charge, to any person obtaining a #
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# copy of this software and associated documentation files (the 'Software'), #
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# to deal in the Software without restriction, including without limitation #
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# the rights to use, copy, modify, merge, publish, distribute, sublicense, #
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# and/or sell copies of the Software, and to permit persons to whom the #
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# Software is furnished to do so, subject to the following conditions: #
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# #
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# The above copyright notice and this permission notice shall be included in #
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# all copies or substantial portions of the Software. #
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# #
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# THE SOFTWARE IS PROVIDED 'AS IS', WITHOUT WARRANTY OF ANY KIND, EXPRESS OR #
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# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, #
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# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE #
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# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER #
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# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING #
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# FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER #
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# DEALINGS IN THE SOFTWARE. #
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# #
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###############################################################################
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"""
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This is the main executable script for CanTherm, a tool for computing chemical

rmg.py

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#!/usr/bin/python
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#!/usr/bin/env python
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# -*- coding: utf-8 -*-
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################################################################################
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#
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# RMG - Reaction Mechanism Generator
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#
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# Copyright (c) 2002-2015 Prof. William H. Green ([email protected]),
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# Prof. Richard H. West ([email protected]) and the RMG Team ([email protected])
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#
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# Permission is hereby granted, free of charge, to any person obtaining a
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# copy of this software and associated documentation files (the 'Software'),
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# to deal in the Software without restriction, including without limitation
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# the rights to use, copy, modify, merge, publish, distribute, sublicense,
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# and/or sell copies of the Software, and to permit persons to whom the
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# Software is furnished to do so, subject to the following conditions:
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#
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# The above copyright notice and this permission notice shall be included in
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# all copies or substantial portions of the Software.
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#
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# THE SOFTWARE IS PROVIDED 'AS IS', WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
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# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
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# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
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# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
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# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING
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# FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER
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# DEALINGS IN THE SOFTWARE.
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#
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################################################################################
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###############################################################################
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# #
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# RMG - Reaction Mechanism Generator #
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# #
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# Copyright (c) 2002-2018 Prof. William H. Green ([email protected]), #
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# Prof. Richard H. West ([email protected]) and the RMG Team ([email protected]) #
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# #
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# Permission is hereby granted, free of charge, to any person obtaining a #
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# copy of this software and associated documentation files (the 'Software'), #
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# to deal in the Software without restriction, including without limitation #
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# the rights to use, copy, modify, merge, publish, distribute, sublicense, #
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# and/or sell copies of the Software, and to permit persons to whom the #
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# Software is furnished to do so, subject to the following conditions: #
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# #
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# The above copyright notice and this permission notice shall be included in #
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# all copies or substantial portions of the Software. #
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# #
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# THE SOFTWARE IS PROVIDED 'AS IS', WITHOUT WARRANTY OF ANY KIND, EXPRESS OR #
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# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, #
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# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE #
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# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER #
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# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING #
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# FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER #
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# DEALINGS IN THE SOFTWARE. #
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# #
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###############################################################################
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"""
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RMG is an automatic chemical mechanism generator. It is awesomely awesome.

rmgpy/__init__.py

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#!/usr/bin/python
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#!/usr/bin/env python
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# -*- coding: utf-8 -*-
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################################################################################
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#
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# RMG - Reaction Mechanism Generator
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#
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# Copyright (c) 2002-2017 Prof. William H. Green ([email protected]),
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# Prof. Richard H. West ([email protected]) and the RMG Team ([email protected])
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#
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# Permission is hereby granted, free of charge, to any person obtaining a
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# copy of this software and associated documentation files (the 'Software'),
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# to deal in the Software without restriction, including without limitation
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# the rights to use, copy, modify, merge, publish, distribute, sublicense,
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# and/or sell copies of the Software, and to permit persons to whom the
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# Software is furnished to do so, subject to the following conditions:
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#
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# The above copyright notice and this permission notice shall be included in
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# all copies or substantial portions of the Software.
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#
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# THE SOFTWARE IS PROVIDED 'AS IS', WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
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# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
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# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
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# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
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# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING
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# FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER
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# DEALINGS IN THE SOFTWARE.
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#
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################################################################################
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###############################################################################
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# #
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# RMG - Reaction Mechanism Generator #
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# #
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# Copyright (c) 2002-2018 Prof. William H. Green ([email protected]), #
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# Prof. Richard H. West ([email protected]) and the RMG Team ([email protected]) #
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# #
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# Permission is hereby granted, free of charge, to any person obtaining a #
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# copy of this software and associated documentation files (the 'Software'), #
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# to deal in the Software without restriction, including without limitation #
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# the rights to use, copy, modify, merge, publish, distribute, sublicense, #
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# and/or sell copies of the Software, and to permit persons to whom the #
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# Software is furnished to do so, subject to the following conditions: #
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# #
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# The above copyright notice and this permission notice shall be included in #
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# all copies or substantial portions of the Software. #
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# #
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# THE SOFTWARE IS PROVIDED 'AS IS', WITHOUT WARRANTY OF ANY KIND, EXPRESS OR #
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# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, #
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# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE #
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# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER #
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# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING #
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# FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER #
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# DEALINGS IN THE SOFTWARE. #
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# #
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###############################################################################
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"""
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This is the rmg module.

rmgpy/cantherm/__init__.py

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#!/usr/bin/env python
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# -*- coding: utf-8 -*-
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################################################################################
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#
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# CanTherm -
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#
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# Copyright (c) 2010 by Joshua W. Allen ([email protected])
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#
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# Permission is hereby granted, free of charge, to any person obtaining a
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# copy of this software and associated documentation files (the 'Software'),
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# to deal in the Software without restriction, including without limitation
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# the rights to use, copy, modify, merge, publish, distribute, sublicense,
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# and/or sell copies of the Software, and to permit persons to whom the
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# Software is furnished to do so, subject to the following conditions:
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#
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# The above copyright notice and this permission notice shall be included in
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# all copies or substantial portions of the Software.
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#
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# THE SOFTWARE IS PROVIDED 'AS IS', WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
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# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
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# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
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# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
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# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING
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# FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER
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# DEALINGS IN THE SOFTWARE.
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#
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################################################################################
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###############################################################################
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# #
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# RMG - Reaction Mechanism Generator #
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# #
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# Copyright (c) 2002-2018 Prof. William H. Green ([email protected]), #
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# Prof. Richard H. West ([email protected]) and the RMG Team ([email protected]) #
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# #
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# Permission is hereby granted, free of charge, to any person obtaining a #
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# copy of this software and associated documentation files (the 'Software'), #
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# to deal in the Software without restriction, including without limitation #
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# the rights to use, copy, modify, merge, publish, distribute, sublicense, #
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# and/or sell copies of the Software, and to permit persons to whom the #
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# Software is furnished to do so, subject to the following conditions: #
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# #
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# The above copyright notice and this permission notice shall be included in #
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# all copies or substantial portions of the Software. #
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# #
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# THE SOFTWARE IS PROVIDED 'AS IS', WITHOUT WARRANTY OF ANY KIND, EXPRESS OR #
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# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, #
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# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE #
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# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER #
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# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING #
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# FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER #
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# DEALINGS IN THE SOFTWARE. #
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# #
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###############################################################################
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from .main import CanTherm
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from .statmech import StatMechJob

rmgpy/cantherm/common.py

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#!/usr/bin/env python
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# -*- coding: utf-8 -*-
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################################################################################
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#
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# RMG - Reaction Mechanism Generator
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#
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# Copyright (c) 2002-2017 Prof. William H. Green ([email protected]),
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# Prof. Richard H. West ([email protected]) and the RMG Team ([email protected])
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#
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# Permission is hereby granted, free of charge, to any person obtaining a
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# copy of this software and associated documentation files (the 'Software'),
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# to deal in the Software without restriction, including without limitation
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# the rights to use, copy, modify, merge, publish, distribute, sublicense,
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# and/or sell copies of the Software, and to permit persons to whom the
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# Software is furnished to do so, subject to the following conditions:
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#
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# The above copyright notice and this permission notice shall be included in
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# all copies or substantial portions of the Software.
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#
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# THE SOFTWARE IS PROVIDED 'AS IS', WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
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# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
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# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
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# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
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# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING
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# FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER
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# DEALINGS IN THE SOFTWARE.
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#
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################################################################################
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###############################################################################
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# #
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# RMG - Reaction Mechanism Generator #
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# #
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# Copyright (c) 2002-2018 Prof. William H. Green ([email protected]), #
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# Prof. Richard H. West ([email protected]) and the RMG Team ([email protected]) #
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# #
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# Permission is hereby granted, free of charge, to any person obtaining a #
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# copy of this software and associated documentation files (the 'Software'), #
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# to deal in the Software without restriction, including without limitation #
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# the rights to use, copy, modify, merge, publish, distribute, sublicense, #
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# and/or sell copies of the Software, and to permit persons to whom the #
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# Software is furnished to do so, subject to the following conditions: #
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# #
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# The above copyright notice and this permission notice shall be included in #
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# all copies or substantial portions of the Software. #
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# #
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# THE SOFTWARE IS PROVIDED 'AS IS', WITHOUT WARRANTY OF ANY KIND, EXPRESS OR #
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# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, #
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# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE #
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# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER #
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# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING #
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# FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER #
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# DEALINGS IN THE SOFTWARE. #
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# #
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###############################################################################
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import numpy
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import os.path

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