diff --git a/.conda/meta.yaml b/.conda/meta.yaml index a28f6ed4338..70826ca9238 100644 --- a/.conda/meta.yaml +++ b/.conda/meta.yaml @@ -9,7 +9,7 @@ # package: name: rmg - version: 4.0.0.rc1 + version: 4.0.0 source: path: ../ @@ -68,7 +68,7 @@ requirements: - rmg::pydas >=1.0.3 - rmg::pydqed >=1.0.3 - rmg::symmetry - - rmg::rmgdatabase =4.0.0.rc1 + - rmg::rmgdatabase =4.0.0 - blas=*=openblas run: *runtime_requirements test: diff --git a/Arkane.py b/Arkane.py index 0b409f4d326..77a1b4c9c6a 100644 --- a/Arkane.py +++ b/Arkane.py @@ -1,3 +1,32 @@ +#!/usr/bin/env python3 + +############################################################################### +# # +# RMG - Reaction Mechanism Generator # +# # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # +# Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # +# # +# Permission is hereby granted, free of charge, to any person obtaining a # +# copy of this software and associated documentation files (the 'Software'), # +# to deal in the Software without restriction, including without limitation # +# the rights to use, copy, modify, merge, publish, distribute, sublicense, # +# and/or sell copies of the Software, and to permit persons to whom the # +# Software is furnished to do so, subject to the following conditions: # +# # +# The above copyright notice and this permission notice shall be included in # +# all copies or substantial portions of the Software. # +# # +# THE SOFTWARE IS PROVIDED 'AS IS', WITHOUT WARRANTY OF ANY KIND, EXPRESS OR # +# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, # +# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE # +# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER # +# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING # +# FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER # +# DEALINGS IN THE SOFTWARE. # +# # +############################################################################### + from arkane import __main__ if __name__ == "__main__": diff --git a/LICENSE.txt b/LICENSE.txt index 400ce683c8e..3feb88a377f 100644 --- a/LICENSE.txt +++ b/LICENSE.txt @@ -1,4 +1,4 @@ -Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), +Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) Permission is hereby granted, free of charge, to any person obtaining a diff --git a/arkane/__init__.py b/arkane/__init__.py index d9517bc888a..5b13a4b2118 100644 --- a/arkane/__init__.py +++ b/arkane/__init__.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/arkane/__main__.py b/arkane/__main__.py index 39a6afe915b..21ba086b3f9 100644 --- a/arkane/__main__.py +++ b/arkane/__main__.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/arkane/common.py b/arkane/common.py index 938364ce49e..b7a5e015e25 100644 --- a/arkane/common.py +++ b/arkane/common.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/arkane/encorr/__init__.py b/arkane/encorr/__init__.py index 048fb906d0c..18db3b6c71b 100644 --- a/arkane/encorr/__init__.py +++ b/arkane/encorr/__init__.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/arkane/encorr/ae.py b/arkane/encorr/ae.py index ecef89ae371..3759b8014fd 100644 --- a/arkane/encorr/ae.py +++ b/arkane/encorr/ae.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/arkane/encorr/bac.py b/arkane/encorr/bac.py index c2e2ccbda07..79bc349ea6a 100644 --- a/arkane/encorr/bac.py +++ b/arkane/encorr/bac.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/arkane/encorr/corr.py b/arkane/encorr/corr.py index bcafaedd6ae..3171a4fe577 100644 --- a/arkane/encorr/corr.py +++ b/arkane/encorr/corr.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/arkane/encorr/data.py b/arkane/encorr/data.py index d96e2920482..1012d14b209 100644 --- a/arkane/encorr/data.py +++ b/arkane/encorr/data.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/arkane/encorr/decomp.py b/arkane/encorr/decomp.py index 339861d1c2c..ce0173f5299 100644 --- a/arkane/encorr/decomp.py +++ b/arkane/encorr/decomp.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/arkane/encorr/isodesmic.py b/arkane/encorr/isodesmic.py index f4f39d0d85d..8b4d997bc6b 100644 --- a/arkane/encorr/isodesmic.py +++ b/arkane/encorr/isodesmic.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2024 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/arkane/encorr/reference.py b/arkane/encorr/reference.py index 7be8e449efb..009618af08a 100644 --- a/arkane/encorr/reference.py +++ b/arkane/encorr/reference.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/arkane/ess/__init__.py b/arkane/ess/__init__.py index 6c9307ebcf7..9582e4ca5a2 100644 --- a/arkane/ess/__init__.py +++ b/arkane/ess/__init__.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/arkane/ess/adapter.py b/arkane/ess/adapter.py index f0a30c932a2..bda429d440c 100644 --- a/arkane/ess/adapter.py +++ b/arkane/ess/adapter.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/arkane/ess/factory.py b/arkane/ess/factory.py index ef156afc18d..d40d95625c9 100644 --- a/arkane/ess/factory.py +++ b/arkane/ess/factory.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/arkane/ess/gaussian.py b/arkane/ess/gaussian.py index 9de8a2eb76f..78931f1ec4d 100644 --- a/arkane/ess/gaussian.py +++ b/arkane/ess/gaussian.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/arkane/ess/molpro.py b/arkane/ess/molpro.py index e94093fcd15..0433b459c12 100644 --- a/arkane/ess/molpro.py +++ b/arkane/ess/molpro.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/arkane/ess/orca.py b/arkane/ess/orca.py index 4ca1cece5a3..73b29344a6b 100644 --- a/arkane/ess/orca.py +++ b/arkane/ess/orca.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/arkane/ess/psi4_parser.py b/arkane/ess/psi4_parser.py index 2a995bad1ed..af1215f0d92 100644 --- a/arkane/ess/psi4_parser.py +++ b/arkane/ess/psi4_parser.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/arkane/ess/qchem.py b/arkane/ess/qchem.py index 0dec05a40cd..64e6dcf489a 100644 --- a/arkane/ess/qchem.py +++ b/arkane/ess/qchem.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/arkane/ess/terachem.py b/arkane/ess/terachem.py index cae46b4e685..63720f76c14 100644 --- a/arkane/ess/terachem.py +++ b/arkane/ess/terachem.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/arkane/ess/xtb.py b/arkane/ess/xtb.py index d0c9b39ea24..3bf006360b6 100644 --- a/arkane/ess/xtb.py +++ b/arkane/ess/xtb.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/arkane/exceptions.py b/arkane/exceptions.py index 6c26bbc10b5..a0dc887abbc 100644 --- a/arkane/exceptions.py +++ b/arkane/exceptions.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/arkane/explorer.py b/arkane/explorer.py index 0f2cd4ac271..e6f71b4c475 100644 --- a/arkane/explorer.py +++ b/arkane/explorer.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/arkane/input.py b/arkane/input.py index 0a199dadc7b..a675072ba14 100644 --- a/arkane/input.py +++ b/arkane/input.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/arkane/kinetics.py b/arkane/kinetics.py index 6b2ffcdffff..1b872219373 100644 --- a/arkane/kinetics.py +++ b/arkane/kinetics.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/arkane/main.py b/arkane/main.py index 9f1ba58cd45..76f9d733b02 100644 --- a/arkane/main.py +++ b/arkane/main.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/arkane/modelchem.py b/arkane/modelchem.py index d30c8e4b440..21031ee4b85 100644 --- a/arkane/modelchem.py +++ b/arkane/modelchem.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/arkane/output.py b/arkane/output.py index 1fc8bd1f690..d230cd8c75e 100644 --- a/arkane/output.py +++ b/arkane/output.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/arkane/pdep.py b/arkane/pdep.py index 8e61304b59f..f5a9607fb65 100644 --- a/arkane/pdep.py +++ b/arkane/pdep.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/arkane/sensitivity.py b/arkane/sensitivity.py index 35d7a50645f..126f74d91f5 100644 --- a/arkane/sensitivity.py +++ b/arkane/sensitivity.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/arkane/statmech.py b/arkane/statmech.py index df037c6cd72..f212e7cc1dc 100644 --- a/arkane/statmech.py +++ b/arkane/statmech.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/arkane/thermo.py b/arkane/thermo.py index a5fe0b4e6a5..abbc1d7e287 100644 --- a/arkane/thermo.py +++ b/arkane/thermo.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/documentation/source/users/rmg/installation/anacondaUser.rst b/documentation/source/users/rmg/installation/anacondaUser.rst index 2d31437543b..18171c0d5c0 100644 --- a/documentation/source/users/rmg/installation/anacondaUser.rst +++ b/documentation/source/users/rmg/installation/anacondaUser.rst @@ -19,7 +19,7 @@ Binary Installation Using Anaconda for Unix-Based Systems: Linux and Mac OSX To install a specific version of RMG, add the version to the install command:: - conda create --name rmg_33_env -c conda-forge -c rmg 'rmg==4.0.0.rc1' + conda create --name rmg4_env -c conda-forge -c rmg 'rmg==4.0.0' Not all versions of RMG are available via conda for all platforms. Check the `official RMG conda channel `_ to see which are available for download. diff --git a/documentation/source/users/rmg/installation/index.rst b/documentation/source/users/rmg/installation/index.rst index b3831475d82..70a2b743f41 100644 --- a/documentation/source/users/rmg/installation/index.rst +++ b/documentation/source/users/rmg/installation/index.rst @@ -16,17 +16,17 @@ RMG is primarily distributed using Docker, a software package for delivering app #. Download and install `Docker `_. -#. Open a terminal, powershell, or command prompt and run ``docker pull reactionmechanismgenerator/rmg:4.0.0.rc1``. +#. Open a terminal, powershell, or command prompt and run ``docker pull reactionmechanismgenerator/rmg:4.0.0``. This step may take some time as the image is downloaded. -#. Run ``docker run --name rmgcontainer -v "C:\Users\rmguser\myrmgfiles:/rmg/RMG-Py/myrmgfiles" -it reactionmechanismgenerator/rmg:4.0.0.rc1`` +#. Run ``docker run --name rmgcontainer -v "C:\Users\rmguser\myrmgfiles:/rmg/RMG-Py/myrmgfiles" -it reactionmechanismgenerator/rmg:4.0.0`` This command will make the folder ``C:\Users\rmguser\myrmgfiles`` on your computer accessible from inside the container to easily edit and transfer input and output files. Change the path to match your individual computer. If the folder does not exist when the command is run, it will be created. - If you want to use jupyter notebook inside the docker container, run ``docker run --name rmgcontainer -v "C:\Users\rmguser\myrmgfiles:/rmg/RMG-Py/myrmgfiles" -it -p 8888:8888 reactionmechanismgenerator/rmg:4.0.0.rc1`` instead. + If you want to use jupyter notebook inside the docker container, run ``docker run --name rmgcontainer -v "C:\Users\rmguser\myrmgfiles:/rmg/RMG-Py/myrmgfiles" -it -p 8888:8888 reactionmechanismgenerator/rmg:4.0.0`` instead. And you can start the jupyter notebook by running ``jupyter notebook --ip 0.0.0.0 --no-browser --allow-root`` inside the container. Then you can access the jupyter notebook from your browser by going to ``http://localhost:8888``. You may need to copy and paste the token from the terminal into the browser to access the notebook. @@ -40,7 +40,7 @@ For users unfamiliar with bash or Linux, we recommend looking at `Must Know Linux/Unix Commands `_. .. NOTE:: - The docker instructions above which specify ``rmg:4.0.0.rc1`` are for the version 4.0.0.rc1 release of RMG-Py (April 2026), the user guide for which is archived in a `4mb PDF here `_. + The docker instructions above which specify ``rmg:4.0.0`` are for the version 4.0.0 release of RMG-Py (April 2026), the user guide for which is archived in a `4mb PDF here `_. If you want to use the latest development version, which corresponds to the user guide you are reading online `on the RMG website `_, you can replace the version number in the docker pull command with "latest" or omit it entirely. For example, you can run ``docker pull reactionmechanismgenerator/rmg:latest`` or ``docker pull reactionmechanismgenerator/rmg`` to get the latest development version corresponding to `the main branch `_. Be sure to also change the version number in the docker run commands to match the version you pulled. diff --git a/documentation/source/users/rmg/releaseNotes.rst b/documentation/source/users/rmg/releaseNotes.rst index b004a4c2e23..94f8254e9e3 100644 --- a/documentation/source/users/rmg/releaseNotes.rst +++ b/documentation/source/users/rmg/releaseNotes.rst @@ -4,17 +4,58 @@ Release Notes ************* -RMG-Py Version 4.0.0.rc1 +RMG-Py Version 4.0.0 ==================== -Date: April 24, 2026 +Date: June 10, 2026 -TODO: fill out +The below list is a summary. For a complete list of all changes, see the `Official RMG-Py Release Page `_. -RMG-Database Version 4.0.0.rc1 +- New Features + - Introduced an automated database selection feature + - Extended uncertainty analysis suite to export covariance matrices, import detailed correlations from RMG libraries, and add uncertainties in quadrature + - Added comprehensive surface sensitivity features for `SurfaceReactor` + - Added support for coverage-dependent thermochemistry and kinetics for surface catalysis + - Added new YAML file writers for Cantera + - Added an Arkane xTB Electronic Structure Software (ESS) adapter + - Implemented a species constraint setting for specifying the maximum number of fused rings allowed + - Added ability to specify core species list from an external dictionary for model initialization + - Added support for Van der Waals bonds in adsorbates (eg. adsorbed bidentate formate) + +- Software Improvements + - Upgraded core dependencies to Cantera 3 and Python 3.11/updated ecosystem + - Optimizations to Cython declarations and molecule module structures + - Jupyter Notebooks updated to interface with Reaction Mechanism Simulator (RMS) using `juliacall` + - Enhanced CI pipelines and improved conda building + - Incremental Cython builds restored in the Makefile for faster developer compilation + - Improvements to Chemkin file I/O including isotope handling and THERM line formatting + - Changed Arkane orthonormalization when projecting out rotors from vibrational modes + +- Bug Fixes + - Fixed duplicate reactions from identical templates being erroneously added to mechanisms + - Fixed energy correction calculations in pressure-dependent reactions and ensured consistency of transition state $E_0$ values in Arkane output files + - Corrected constant-species index mapping in `SimpleReactor` + - Improved RDKit `GetSSSR` non-determinism + - Removed deprecated `imp.load_source` calls and eliminated unreachable code segments + - Fixed coverage-dependent thermodynamics and kinetics in surface reactors + + +RMG-Database Version 4.0.0 ========================== -Date: April 24, 2026 +Date: June 10, 2026 + +The below list is a summary. For a complete list of all changes, see the `Official RMG-Database Release Page `_. -TODO: fill out +- Features + - Expanded datasets with a new Formic Acid library and example coverage-dependent thermo libraries + - Added data for electrocatalytic $\text{CO}_2$ reduction ($\text{CO}_2\text{RR}$) kinetics and adsorbates + - Added BEEF uncertainty covariance data support + - Implemented new surface nitrogen reaction families, BEP rules, and NOx chemistry for $\text{Pt}(111)$ + - Introduced a `recommended_libraries.yml` configuration file + +- Bugfixes + - Fixed incorrect entry details in the `Glarborg/C2` database + - Fixed thermodynamic discontinuity issues found in the formic acid dataset + - Corrected temperature minimum settings ($T_{min}$) from 300 K to 298 K in NASA polynomials for $\text{CO}_2\text{RR}$ adsorbates on $\text{Ag}(111)$ RMG-Py Version 3.3.0 ==================== diff --git a/environment.yml b/environment.yml index 92004c5aa29..1fff51b4221 100644 --- a/environment.yml +++ b/environment.yml @@ -86,7 +86,7 @@ dependencies: # optional dependencies for using ReactionMechanismSimulator # remove the leading '#' to install the required dependencies # or simply run `install_rms.sh` which will handle this for you - # - conda-forge::pyjuliacall + # - conda-forge::pyjuliacall<0.9.35 # additional packages that are required, but not specified here (and why) # pydqed, pydas, mopac, and likely others require a fortran compiler (specifically gfortran) diff --git a/install_rms.sh b/install_rms.sh index 5fed91bddbe..c9cea5eb5f1 100755 --- a/install_rms.sh +++ b/install_rms.sh @@ -114,7 +114,7 @@ export JULIA_PYTHONCALL_EXE="$CONDA_PREFIX/bin/python" export PYTHON_JULIAPKG_EXE="$(which julia)" export PYTHON_JULIAPKG_PROJECT="$CONDA_PREFIX/julia_env" -conda install -y conda-forge::pyjuliacall +conda install -y 'conda-forge::pyjuliacall<0.9.35' echo "Environment variables referencing JULIA:" env | grep JULIA diff --git a/rmg.py b/rmg.py index 52e876dc9e8..f3f44b3f4cd 100644 --- a/rmg.py +++ b/rmg.py @@ -1,3 +1,32 @@ +#!/usr/bin/env python3 + +############################################################################### +# # +# RMG - Reaction Mechanism Generator # +# # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # +# Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # +# # +# Permission is hereby granted, free of charge, to any person obtaining a # +# copy of this software and associated documentation files (the 'Software'), # +# to deal in the Software without restriction, including without limitation # +# the rights to use, copy, modify, merge, publish, distribute, sublicense, # +# and/or sell copies of the Software, and to permit persons to whom the # +# Software is furnished to do so, subject to the following conditions: # +# # +# The above copyright notice and this permission notice shall be included in # +# all copies or substantial portions of the Software. # +# # +# THE SOFTWARE IS PROVIDED 'AS IS', WITHOUT WARRANTY OF ANY KIND, EXPRESS OR # +# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, # +# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE # +# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER # +# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING # +# FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER # +# DEALINGS IN THE SOFTWARE. # +# # +############################################################################### + from rmgpy import __main__ if __name__ == "__main__": diff --git a/rmgpy/__init__.py b/rmgpy/__init__.py index 387bf82d2fe..5e58c69b55d 100644 --- a/rmgpy/__init__.py +++ b/rmgpy/__init__.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/__main__.py b/rmgpy/__main__.py index 5e85b6c99bf..f7536c797c1 100644 --- a/rmgpy/__main__.py +++ b/rmgpy/__main__.py @@ -1,10 +1,10 @@ -#!/usr/bin/env python +#!/usr/bin/env python3 ############################################################################### # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/chemkin.pxd b/rmgpy/chemkin.pxd index b90ef0ac279..bf6b027646b 100644 --- a/rmgpy/chemkin.pxd +++ b/rmgpy/chemkin.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/chemkin.pyx b/rmgpy/chemkin.pyx index 5b836c44d0c..bcd0e8a2795 100644 --- a/rmgpy/chemkin.pyx +++ b/rmgpy/chemkin.pyx @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/constants.pxd b/rmgpy/constants.pxd index 50edea8ad86..a95f995a7e3 100644 --- a/rmgpy/constants.pxd +++ b/rmgpy/constants.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/constants.py b/rmgpy/constants.py index 3b546d97d6b..1323d5815ac 100644 --- a/rmgpy/constants.py +++ b/rmgpy/constants.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/constraints.py b/rmgpy/constraints.py index 26f6a1322fb..9ab8f7f5ab7 100644 --- a/rmgpy/constraints.py +++ b/rmgpy/constraints.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/data/__init__.py b/rmgpy/data/__init__.py index e56a2151cea..718d54092e3 100644 --- a/rmgpy/data/__init__.py +++ b/rmgpy/data/__init__.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/data/auto_database.py b/rmgpy/data/auto_database.py index 5a4d4039ef5..c052ca57f62 100644 --- a/rmgpy/data/auto_database.py +++ b/rmgpy/data/auto_database.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/data/base.py b/rmgpy/data/base.py index e6d0bc249eb..ba94671e982 100644 --- a/rmgpy/data/base.py +++ b/rmgpy/data/base.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/data/kinetics/__init__.py b/rmgpy/data/kinetics/__init__.py index a862407bcbf..9a282fc99c3 100644 --- a/rmgpy/data/kinetics/__init__.py +++ b/rmgpy/data/kinetics/__init__.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/data/kinetics/common.py b/rmgpy/data/kinetics/common.py index 399c30f7459..7929fc90adb 100644 --- a/rmgpy/data/kinetics/common.py +++ b/rmgpy/data/kinetics/common.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/data/kinetics/database.py b/rmgpy/data/kinetics/database.py index e92b3df3c9d..372dfdeaea4 100644 --- a/rmgpy/data/kinetics/database.py +++ b/rmgpy/data/kinetics/database.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/data/kinetics/depository.py b/rmgpy/data/kinetics/depository.py index d537e959598..f2b82fbf6fb 100644 --- a/rmgpy/data/kinetics/depository.py +++ b/rmgpy/data/kinetics/depository.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/data/kinetics/family.py b/rmgpy/data/kinetics/family.py index fd38834f0c9..3728b9c94e7 100644 --- a/rmgpy/data/kinetics/family.py +++ b/rmgpy/data/kinetics/family.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/data/kinetics/groups.py b/rmgpy/data/kinetics/groups.py index 256d50d4a45..30308ccd1ec 100644 --- a/rmgpy/data/kinetics/groups.py +++ b/rmgpy/data/kinetics/groups.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/data/kinetics/library.py b/rmgpy/data/kinetics/library.py index 63f8929e167..cd4d1c5206d 100644 --- a/rmgpy/data/kinetics/library.py +++ b/rmgpy/data/kinetics/library.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/data/kinetics/rules.py b/rmgpy/data/kinetics/rules.py index 7dfc5424c19..6d80fa78355 100644 --- a/rmgpy/data/kinetics/rules.py +++ b/rmgpy/data/kinetics/rules.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/data/reference.py b/rmgpy/data/reference.py index d421cb1017a..8314615ebcf 100644 --- a/rmgpy/data/reference.py +++ b/rmgpy/data/reference.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/data/rmg.py b/rmgpy/data/rmg.py index 1bf8ba4eea8..a6388acf24f 100644 --- a/rmgpy/data/rmg.py +++ b/rmgpy/data/rmg.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/data/solvation.py b/rmgpy/data/solvation.py index 585cbd2e284..8c6d27f0dd1 100644 --- a/rmgpy/data/solvation.py +++ b/rmgpy/data/solvation.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/data/statmech.py b/rmgpy/data/statmech.py index ad06fe54ec8..93206f94255 100644 --- a/rmgpy/data/statmech.py +++ b/rmgpy/data/statmech.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/data/statmechfit.py b/rmgpy/data/statmechfit.py index 31fe4892bae..c6a82edb859 100644 --- a/rmgpy/data/statmechfit.py +++ b/rmgpy/data/statmechfit.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/data/surface.py b/rmgpy/data/surface.py index 2c930a13ff6..bc3fa3971c4 100644 --- a/rmgpy/data/surface.py +++ b/rmgpy/data/surface.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/data/thermo.py b/rmgpy/data/thermo.py index 5a699ae223f..b6ab64fcd27 100644 --- a/rmgpy/data/thermo.py +++ b/rmgpy/data/thermo.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/data/transport.py b/rmgpy/data/transport.py index 14324a55a61..858876134f5 100644 --- a/rmgpy/data/transport.py +++ b/rmgpy/data/transport.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/data/vaporLiquidMassTransfer.py b/rmgpy/data/vaporLiquidMassTransfer.py index 2abb0fd106c..25672e0c66c 100644 --- a/rmgpy/data/vaporLiquidMassTransfer.py +++ b/rmgpy/data/vaporLiquidMassTransfer.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/display.py b/rmgpy/display.py index cf9a40d2d28..dfb1665dae3 100644 --- a/rmgpy/display.py +++ b/rmgpy/display.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/exceptions.py b/rmgpy/exceptions.py index f2e7dae4602..8abebebda91 100644 --- a/rmgpy/exceptions.py +++ b/rmgpy/exceptions.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/kinetics/__init__.py b/rmgpy/kinetics/__init__.py index b3f8eec12e6..161af48d3b7 100644 --- a/rmgpy/kinetics/__init__.py +++ b/rmgpy/kinetics/__init__.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/kinetics/arrhenius.pxd b/rmgpy/kinetics/arrhenius.pxd index 2d39ac48d47..541c71f2a34 100644 --- a/rmgpy/kinetics/arrhenius.pxd +++ b/rmgpy/kinetics/arrhenius.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/kinetics/arrhenius.pyx b/rmgpy/kinetics/arrhenius.pyx index dff4c7133c7..43b58dd8304 100644 --- a/rmgpy/kinetics/arrhenius.pyx +++ b/rmgpy/kinetics/arrhenius.pyx @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/kinetics/chebyshev.pxd b/rmgpy/kinetics/chebyshev.pxd index 309440ad92e..b7f1dcb7002 100644 --- a/rmgpy/kinetics/chebyshev.pxd +++ b/rmgpy/kinetics/chebyshev.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/kinetics/chebyshev.pyx b/rmgpy/kinetics/chebyshev.pyx index 7e8a24835f5..b617928dfb5 100644 --- a/rmgpy/kinetics/chebyshev.pyx +++ b/rmgpy/kinetics/chebyshev.pyx @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/kinetics/diffusionLimited.py b/rmgpy/kinetics/diffusionLimited.py index 86310ba89f3..fcffbd01109 100644 --- a/rmgpy/kinetics/diffusionLimited.py +++ b/rmgpy/kinetics/diffusionLimited.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/kinetics/falloff.pxd b/rmgpy/kinetics/falloff.pxd index 78899e8214f..cc0cd98706a 100644 --- a/rmgpy/kinetics/falloff.pxd +++ b/rmgpy/kinetics/falloff.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/kinetics/falloff.pyx b/rmgpy/kinetics/falloff.pyx index 49ba56dae5e..8107cc06a35 100644 --- a/rmgpy/kinetics/falloff.pyx +++ b/rmgpy/kinetics/falloff.pyx @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/kinetics/kineticsdata.pxd b/rmgpy/kinetics/kineticsdata.pxd index e0322ba0443..93314cb2b17 100644 --- a/rmgpy/kinetics/kineticsdata.pxd +++ b/rmgpy/kinetics/kineticsdata.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/kinetics/kineticsdata.pyx b/rmgpy/kinetics/kineticsdata.pyx index 292a56a7ab3..e5555300f2c 100644 --- a/rmgpy/kinetics/kineticsdata.pyx +++ b/rmgpy/kinetics/kineticsdata.pyx @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/kinetics/model.pxd b/rmgpy/kinetics/model.pxd index 9f2fa3f28cd..78e8f9fde77 100644 --- a/rmgpy/kinetics/model.pxd +++ b/rmgpy/kinetics/model.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/kinetics/model.pyx b/rmgpy/kinetics/model.pyx index 262b33142b2..5af845f25b7 100644 --- a/rmgpy/kinetics/model.pyx +++ b/rmgpy/kinetics/model.pyx @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/kinetics/surface.pxd b/rmgpy/kinetics/surface.pxd index 0a834ea5a93..6f6c783550c 100644 --- a/rmgpy/kinetics/surface.pxd +++ b/rmgpy/kinetics/surface.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/kinetics/surface.pyx b/rmgpy/kinetics/surface.pyx index 100faa5dda4..5e1eca4b80b 100644 --- a/rmgpy/kinetics/surface.pyx +++ b/rmgpy/kinetics/surface.pyx @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/kinetics/tunneling.pxd b/rmgpy/kinetics/tunneling.pxd index e75f2d170dc..9d575eb90cb 100644 --- a/rmgpy/kinetics/tunneling.pxd +++ b/rmgpy/kinetics/tunneling.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/kinetics/tunneling.pyx b/rmgpy/kinetics/tunneling.pyx index 070141bfaf7..44ba0433fd2 100644 --- a/rmgpy/kinetics/tunneling.pyx +++ b/rmgpy/kinetics/tunneling.pyx @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/kinetics/uncertainties.pxd b/rmgpy/kinetics/uncertainties.pxd index 41ee3d05410..1ea587bbfdb 100644 --- a/rmgpy/kinetics/uncertainties.pxd +++ b/rmgpy/kinetics/uncertainties.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/kinetics/uncertainties.pyx b/rmgpy/kinetics/uncertainties.pyx index 49d08e7f33b..ad08b54a520 100644 --- a/rmgpy/kinetics/uncertainties.pyx +++ b/rmgpy/kinetics/uncertainties.pyx @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/ml/__init__.py b/rmgpy/ml/__init__.py index 1565f9f6553..c89b3ecc0b7 100644 --- a/rmgpy/ml/__init__.py +++ b/rmgpy/ml/__init__.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/ml/estimator.py b/rmgpy/ml/estimator.py index 81e1d9e701e..a032bceff4d 100644 --- a/rmgpy/ml/estimator.py +++ b/rmgpy/ml/estimator.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/__init__.py b/rmgpy/molecule/__init__.py index 85e738467a5..5e8a6f74394 100644 --- a/rmgpy/molecule/__init__.py +++ b/rmgpy/molecule/__init__.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/adjlist.py b/rmgpy/molecule/adjlist.py index 8e654d03348..b09ab381b42 100644 --- a/rmgpy/molecule/adjlist.py +++ b/rmgpy/molecule/adjlist.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/atomtype.pxd b/rmgpy/molecule/atomtype.pxd index dbd168c4a0b..2c5ebca29e9 100644 --- a/rmgpy/molecule/atomtype.pxd +++ b/rmgpy/molecule/atomtype.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/atomtype.py b/rmgpy/molecule/atomtype.py index 1edebcdb2fd..a863f1d4ebc 100644 --- a/rmgpy/molecule/atomtype.py +++ b/rmgpy/molecule/atomtype.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/atomtypedatabase.py b/rmgpy/molecule/atomtypedatabase.py index 9f4c9cf79e8..4cfaf6b50a7 100644 --- a/rmgpy/molecule/atomtypedatabase.py +++ b/rmgpy/molecule/atomtypedatabase.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/converter.pxd b/rmgpy/molecule/converter.pxd index a6ec0f9ee26..bb1ef32a16b 100644 --- a/rmgpy/molecule/converter.pxd +++ b/rmgpy/molecule/converter.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/converter.py b/rmgpy/molecule/converter.py index 5142f916527..2585690d749 100644 --- a/rmgpy/molecule/converter.py +++ b/rmgpy/molecule/converter.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/draw.py b/rmgpy/molecule/draw.py index 377ca12a39c..ed4a1904b0d 100644 --- a/rmgpy/molecule/draw.py +++ b/rmgpy/molecule/draw.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/element.pxd b/rmgpy/molecule/element.pxd index 81623e40928..33ddcb7d65d 100644 --- a/rmgpy/molecule/element.pxd +++ b/rmgpy/molecule/element.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/element.py b/rmgpy/molecule/element.py index d3a8e75411a..86b38c4aa53 100644 --- a/rmgpy/molecule/element.py +++ b/rmgpy/molecule/element.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/filtration.py b/rmgpy/molecule/filtration.py index 1a52596666e..bf94647d588 100644 --- a/rmgpy/molecule/filtration.py +++ b/rmgpy/molecule/filtration.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/fragment.py b/rmgpy/molecule/fragment.py index 11643376a2b..8b6c92d51dd 100644 --- a/rmgpy/molecule/fragment.py +++ b/rmgpy/molecule/fragment.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/fragment_utils.py b/rmgpy/molecule/fragment_utils.py index da8638c6cd6..be195491dbc 100644 --- a/rmgpy/molecule/fragment_utils.py +++ b/rmgpy/molecule/fragment_utils.py @@ -1,3 +1,32 @@ +#!/usr/bin/env python3 + +############################################################################### +# # +# RMG - Reaction Mechanism Generator # +# # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # +# Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # +# # +# Permission is hereby granted, free of charge, to any person obtaining a # +# copy of this software and associated documentation files (the 'Software'), # +# to deal in the Software without restriction, including without limitation # +# the rights to use, copy, modify, merge, publish, distribute, sublicense, # +# and/or sell copies of the Software, and to permit persons to whom the # +# Software is furnished to do so, subject to the following conditions: # +# # +# The above copyright notice and this permission notice shall be included in # +# all copies or substantial portions of the Software. # +# # +# THE SOFTWARE IS PROVIDED 'AS IS', WITHOUT WARRANTY OF ANY KIND, EXPRESS OR # +# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, # +# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE # +# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER # +# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING # +# FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER # +# DEALINGS IN THE SOFTWARE. # +# # +############################################################################### + import random import re import os diff --git a/rmgpy/molecule/graph.pxd b/rmgpy/molecule/graph.pxd index 31499a9fb51..26a4dac3e4b 100644 --- a/rmgpy/molecule/graph.pxd +++ b/rmgpy/molecule/graph.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/graph.pyx b/rmgpy/molecule/graph.pyx index 89760d7c4ad..9d958f18f31 100644 --- a/rmgpy/molecule/graph.pyx +++ b/rmgpy/molecule/graph.pyx @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/group.pxd b/rmgpy/molecule/group.pxd index 281089f2920..8bb1d43e0bd 100644 --- a/rmgpy/molecule/group.pxd +++ b/rmgpy/molecule/group.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/group.py b/rmgpy/molecule/group.py index cac30772950..85ebf255402 100644 --- a/rmgpy/molecule/group.py +++ b/rmgpy/molecule/group.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/inchi.pxd b/rmgpy/molecule/inchi.pxd index d4f966fbf6a..6e89519eae2 100644 --- a/rmgpy/molecule/inchi.pxd +++ b/rmgpy/molecule/inchi.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/inchi.py b/rmgpy/molecule/inchi.py index 438b2b15322..a13dd9c8200 100644 --- a/rmgpy/molecule/inchi.py +++ b/rmgpy/molecule/inchi.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/kekulize.pyx b/rmgpy/molecule/kekulize.pyx index 166380c3513..0305b2eb48c 100644 --- a/rmgpy/molecule/kekulize.pyx +++ b/rmgpy/molecule/kekulize.pyx @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/molecule.pxd b/rmgpy/molecule/molecule.pxd index 6bbbef015a5..296393740e4 100644 --- a/rmgpy/molecule/molecule.pxd +++ b/rmgpy/molecule/molecule.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/molecule.py b/rmgpy/molecule/molecule.py index f18b4feaa40..ca405319a67 100644 --- a/rmgpy/molecule/molecule.py +++ b/rmgpy/molecule/molecule.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/pathfinder.pxd b/rmgpy/molecule/pathfinder.pxd index 1403d046bcd..d5f86bd16dd 100644 --- a/rmgpy/molecule/pathfinder.pxd +++ b/rmgpy/molecule/pathfinder.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/pathfinder.py b/rmgpy/molecule/pathfinder.py index dc4d9eeeb59..ea798889c1d 100644 --- a/rmgpy/molecule/pathfinder.py +++ b/rmgpy/molecule/pathfinder.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/resonance.pxd b/rmgpy/molecule/resonance.pxd index 47aa3c01c18..ba95a1d6f52 100644 --- a/rmgpy/molecule/resonance.pxd +++ b/rmgpy/molecule/resonance.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/resonance.py b/rmgpy/molecule/resonance.py index 23fc598684f..08f4142694c 100644 --- a/rmgpy/molecule/resonance.py +++ b/rmgpy/molecule/resonance.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/symmetry.pxd b/rmgpy/molecule/symmetry.pxd index c18ed0d7147..bd4ff70ac21 100644 --- a/rmgpy/molecule/symmetry.pxd +++ b/rmgpy/molecule/symmetry.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/symmetry.py b/rmgpy/molecule/symmetry.py index 474e413d377..e27ab661866 100644 --- a/rmgpy/molecule/symmetry.py +++ b/rmgpy/molecule/symmetry.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/translator.pxd b/rmgpy/molecule/translator.pxd index 20072770e1b..3e7f7402d7f 100644 --- a/rmgpy/molecule/translator.pxd +++ b/rmgpy/molecule/translator.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/translator.py b/rmgpy/molecule/translator.py index 2cf27e50b23..fdd427e81ad 100644 --- a/rmgpy/molecule/translator.py +++ b/rmgpy/molecule/translator.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/util.py b/rmgpy/molecule/util.py index 46f8c3504c6..0ebb63569e7 100644 --- a/rmgpy/molecule/util.py +++ b/rmgpy/molecule/util.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/vf2.pxd b/rmgpy/molecule/vf2.pxd index 82ca4330257..3d9df4cbb6c 100644 --- a/rmgpy/molecule/vf2.pxd +++ b/rmgpy/molecule/vf2.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/vf2.pyx b/rmgpy/molecule/vf2.pyx index 9c8b0d73e33..c04c8cd21fb 100644 --- a/rmgpy/molecule/vf2.pyx +++ b/rmgpy/molecule/vf2.pyx @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/pdep/__init__.py b/rmgpy/pdep/__init__.py index 905bd061f99..42c9fac7d94 100644 --- a/rmgpy/pdep/__init__.py +++ b/rmgpy/pdep/__init__.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/pdep/collision.pxd b/rmgpy/pdep/collision.pxd index e445460a7a2..6de4fcd07e2 100644 --- a/rmgpy/pdep/collision.pxd +++ b/rmgpy/pdep/collision.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/pdep/collision.pyx b/rmgpy/pdep/collision.pyx index 8aec035258e..7cde79c28cf 100644 --- a/rmgpy/pdep/collision.pyx +++ b/rmgpy/pdep/collision.pyx @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/pdep/configuration.pxd b/rmgpy/pdep/configuration.pxd index 4f2b5f99899..25607d8d4a3 100644 --- a/rmgpy/pdep/configuration.pxd +++ b/rmgpy/pdep/configuration.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/pdep/configuration.pyx b/rmgpy/pdep/configuration.pyx index e09b6d598bb..15f927d364f 100644 --- a/rmgpy/pdep/configuration.pyx +++ b/rmgpy/pdep/configuration.pyx @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/pdep/cse.pyx b/rmgpy/pdep/cse.pyx index 11ad33e2bf2..c5573042e20 100644 --- a/rmgpy/pdep/cse.pyx +++ b/rmgpy/pdep/cse.pyx @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/pdep/draw.py b/rmgpy/pdep/draw.py index 655c9bba361..0ed358a0826 100644 --- a/rmgpy/pdep/draw.py +++ b/rmgpy/pdep/draw.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/pdep/me.pyx b/rmgpy/pdep/me.pyx index 8dfbad5ece0..e3fc6abc3ac 100644 --- a/rmgpy/pdep/me.pyx +++ b/rmgpy/pdep/me.pyx @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/pdep/msc.pyx b/rmgpy/pdep/msc.pyx index c531358dc9a..38aced47e7b 100644 --- a/rmgpy/pdep/msc.pyx +++ b/rmgpy/pdep/msc.pyx @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/pdep/network.py b/rmgpy/pdep/network.py index 7aa2d143012..8f5388fcd5c 100644 --- a/rmgpy/pdep/network.py +++ b/rmgpy/pdep/network.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/pdep/reaction.pyx b/rmgpy/pdep/reaction.pyx index d8e6942de47..c04591e25f4 100644 --- a/rmgpy/pdep/reaction.pyx +++ b/rmgpy/pdep/reaction.pyx @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/pdep/rs.pyx b/rmgpy/pdep/rs.pyx index a26c196361c..9ab846ad01d 100644 --- a/rmgpy/pdep/rs.pyx +++ b/rmgpy/pdep/rs.pyx @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/pdep/sls.py b/rmgpy/pdep/sls.py index 341ff898602..c9458971658 100644 --- a/rmgpy/pdep/sls.py +++ b/rmgpy/pdep/sls.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/qm/__init__.py b/rmgpy/qm/__init__.py index 23a7d808df3..37ebf106731 100644 --- a/rmgpy/qm/__init__.py +++ b/rmgpy/qm/__init__.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/qm/gaussian.py b/rmgpy/qm/gaussian.py index 1b39e049fe5..d5aae25da9c 100644 --- a/rmgpy/qm/gaussian.py +++ b/rmgpy/qm/gaussian.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/qm/main.py b/rmgpy/qm/main.py index 91fc8205c0f..83a0fa0dd6f 100644 --- a/rmgpy/qm/main.py +++ b/rmgpy/qm/main.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/qm/molecule.py b/rmgpy/qm/molecule.py index 238871a21e7..6008770c755 100644 --- a/rmgpy/qm/molecule.py +++ b/rmgpy/qm/molecule.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/qm/mopac.py b/rmgpy/qm/mopac.py index 22bb2ad511a..e76de009c29 100644 --- a/rmgpy/qm/mopac.py +++ b/rmgpy/qm/mopac.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/qm/qmdata.py b/rmgpy/qm/qmdata.py index 6bf0b6a44e8..91fcc05d41f 100644 --- a/rmgpy/qm/qmdata.py +++ b/rmgpy/qm/qmdata.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/qm/qmverifier.py b/rmgpy/qm/qmverifier.py index a48316d07e3..de7e66378aa 100644 --- a/rmgpy/qm/qmverifier.py +++ b/rmgpy/qm/qmverifier.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/qm/symmetry.py b/rmgpy/qm/symmetry.py index c64e54e2960..0a0a01c0797 100644 --- a/rmgpy/qm/symmetry.py +++ b/rmgpy/qm/symmetry.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/quantity.pxd b/rmgpy/quantity.pxd index c8a54031d0c..8891d302e8b 100644 --- a/rmgpy/quantity.pxd +++ b/rmgpy/quantity.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/quantity.py b/rmgpy/quantity.py index 877e44b748a..f180be9c6c2 100644 --- a/rmgpy/quantity.py +++ b/rmgpy/quantity.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/reaction.pxd b/rmgpy/reaction.pxd index 184df7d5678..e17b74c2e89 100644 --- a/rmgpy/reaction.pxd +++ b/rmgpy/reaction.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/reaction.py b/rmgpy/reaction.py index 229545f3c91..13817852863 100644 --- a/rmgpy/reaction.py +++ b/rmgpy/reaction.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/rmg/__init__.py b/rmgpy/rmg/__init__.py index 0cff7c4312d..48546aa2c33 100644 --- a/rmgpy/rmg/__init__.py +++ b/rmgpy/rmg/__init__.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/rmg/decay.py b/rmgpy/rmg/decay.py index 4ffd821514c..114f0d89390 100644 --- a/rmgpy/rmg/decay.py +++ b/rmgpy/rmg/decay.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/rmg/input.py b/rmgpy/rmg/input.py index 28691a7424f..8ba5c23d6d6 100644 --- a/rmgpy/rmg/input.py +++ b/rmgpy/rmg/input.py @@ -1,10 +1,10 @@ - +#!/usr/bin/env python3 ############################################################################### # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/rmg/listener.py b/rmgpy/rmg/listener.py index 287d635c268..40d2a2708aa 100644 --- a/rmgpy/rmg/listener.py +++ b/rmgpy/rmg/listener.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/rmg/main.py b/rmgpy/rmg/main.py index e0ac413b91f..eaa4a732eba 100644 --- a/rmgpy/rmg/main.py +++ b/rmgpy/rmg/main.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/rmg/model.py b/rmgpy/rmg/model.py index cacf5dee964..c477332787a 100644 --- a/rmgpy/rmg/model.py +++ b/rmgpy/rmg/model.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/rmg/output.py b/rmgpy/rmg/output.py index bcd40c0826f..2bc92b8b9b8 100644 --- a/rmgpy/rmg/output.py +++ b/rmgpy/rmg/output.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/rmg/pdep.py b/rmgpy/rmg/pdep.py index f6daa5292c1..701bf863656 100644 --- a/rmgpy/rmg/pdep.py +++ b/rmgpy/rmg/pdep.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/rmg/react.py b/rmgpy/rmg/react.py index c533d1bb995..4780d9c02b8 100644 --- a/rmgpy/rmg/react.py +++ b/rmgpy/rmg/react.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/rmg/reactionmechanismsimulator_reactors.py b/rmgpy/rmg/reactionmechanismsimulator_reactors.py index 4831586f3c3..b01dfc448ef 100644 --- a/rmgpy/rmg/reactionmechanismsimulator_reactors.py +++ b/rmgpy/rmg/reactionmechanismsimulator_reactors.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/rmg/settings.py b/rmgpy/rmg/settings.py index 20ed5a9e3f1..9f73d8b20a4 100644 --- a/rmgpy/rmg/settings.py +++ b/rmgpy/rmg/settings.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/rmgobject.pxd b/rmgpy/rmgobject.pxd index 73dbc06fc7a..a22b40af9cf 100644 --- a/rmgpy/rmgobject.pxd +++ b/rmgpy/rmgobject.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/rmgobject.pyx b/rmgpy/rmgobject.pyx index 726cc90b273..c77f3a9099c 100644 --- a/rmgpy/rmgobject.pyx +++ b/rmgpy/rmgobject.pyx @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/solver/__init__.py b/rmgpy/solver/__init__.py index 87750031591..cae5c26d310 100644 --- a/rmgpy/solver/__init__.py +++ b/rmgpy/solver/__init__.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/solver/base.pxd b/rmgpy/solver/base.pxd index 539ffd5884a..ce1ee3b833d 100644 --- a/rmgpy/solver/base.pxd +++ b/rmgpy/solver/base.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/solver/base.pyx b/rmgpy/solver/base.pyx index 3470c95088d..ad088aed9af 100644 --- a/rmgpy/solver/base.pyx +++ b/rmgpy/solver/base.pyx @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/solver/liquid.pyx b/rmgpy/solver/liquid.pyx index 9ebc9889b6b..aefd38e030d 100644 --- a/rmgpy/solver/liquid.pyx +++ b/rmgpy/solver/liquid.pyx @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/solver/mbSampled.pyx b/rmgpy/solver/mbSampled.pyx index b701356c7ef..18d76381400 100644 --- a/rmgpy/solver/mbSampled.pyx +++ b/rmgpy/solver/mbSampled.pyx @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/solver/simple.pyx b/rmgpy/solver/simple.pyx index 03d9b414a55..f446443f0c9 100644 --- a/rmgpy/solver/simple.pyx +++ b/rmgpy/solver/simple.pyx @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/solver/surface.pyx b/rmgpy/solver/surface.pyx index c9fc7862858..8fa1fb7ec7c 100644 --- a/rmgpy/solver/surface.pyx +++ b/rmgpy/solver/surface.pyx @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/solver/termination.py b/rmgpy/solver/termination.py index 3a61f7e02f7..06a9a4d7388 100644 --- a/rmgpy/solver/termination.py +++ b/rmgpy/solver/termination.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/species.pxd b/rmgpy/species.pxd index 0e30ce2b0e9..7540229c48b 100644 --- a/rmgpy/species.pxd +++ b/rmgpy/species.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/species.py b/rmgpy/species.py index a75dc94e8f1..9378129881a 100644 --- a/rmgpy/species.py +++ b/rmgpy/species.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/statmech/__init__.py b/rmgpy/statmech/__init__.py index f633fe92803..9087b2dba0d 100644 --- a/rmgpy/statmech/__init__.py +++ b/rmgpy/statmech/__init__.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/statmech/conformer.pxd b/rmgpy/statmech/conformer.pxd index 4cd7eb99ac9..161ed1b9f09 100644 --- a/rmgpy/statmech/conformer.pxd +++ b/rmgpy/statmech/conformer.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/statmech/conformer.pyx b/rmgpy/statmech/conformer.pyx index 4ee18b77ec7..8570c202f47 100644 --- a/rmgpy/statmech/conformer.pyx +++ b/rmgpy/statmech/conformer.pyx @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/statmech/mode.pxd b/rmgpy/statmech/mode.pxd index 9be28471e05..387c380d0dc 100644 --- a/rmgpy/statmech/mode.pxd +++ b/rmgpy/statmech/mode.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/statmech/mode.pyx b/rmgpy/statmech/mode.pyx index a552992f715..a9a49acc367 100644 --- a/rmgpy/statmech/mode.pyx +++ b/rmgpy/statmech/mode.pyx @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/statmech/ndTorsions.py b/rmgpy/statmech/ndTorsions.py index c71675a18be..38cb27da187 100644 --- a/rmgpy/statmech/ndTorsions.py +++ b/rmgpy/statmech/ndTorsions.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/statmech/rotation.pxd b/rmgpy/statmech/rotation.pxd index 943f99500b4..2674d558651 100644 --- a/rmgpy/statmech/rotation.pxd +++ b/rmgpy/statmech/rotation.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/statmech/rotation.pyx b/rmgpy/statmech/rotation.pyx index 90f5ac719d3..f95973bfd12 100644 --- a/rmgpy/statmech/rotation.pyx +++ b/rmgpy/statmech/rotation.pyx @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/statmech/schrodinger.pxd b/rmgpy/statmech/schrodinger.pxd index ce42a09b1c8..8e1fb2ebc42 100644 --- a/rmgpy/statmech/schrodinger.pxd +++ b/rmgpy/statmech/schrodinger.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/statmech/schrodinger.pyx b/rmgpy/statmech/schrodinger.pyx index 95d939dc903..50955e63530 100644 --- a/rmgpy/statmech/schrodinger.pyx +++ b/rmgpy/statmech/schrodinger.pyx @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/statmech/torsion.pxd b/rmgpy/statmech/torsion.pxd index 2a39dbc506b..6bf4ea637b6 100644 --- a/rmgpy/statmech/torsion.pxd +++ b/rmgpy/statmech/torsion.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/statmech/torsion.pyx b/rmgpy/statmech/torsion.pyx index a968addb233..7f373d8cfd9 100644 --- a/rmgpy/statmech/torsion.pyx +++ b/rmgpy/statmech/torsion.pyx @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/statmech/translation.pxd b/rmgpy/statmech/translation.pxd index 4556029d00f..d572445267c 100644 --- a/rmgpy/statmech/translation.pxd +++ b/rmgpy/statmech/translation.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/statmech/translation.pyx b/rmgpy/statmech/translation.pyx index d44e6940b7e..c7336ee80ed 100644 --- a/rmgpy/statmech/translation.pyx +++ b/rmgpy/statmech/translation.pyx @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/statmech/vibration.pxd b/rmgpy/statmech/vibration.pxd index 628ca0f6e7c..85e1306d136 100644 --- a/rmgpy/statmech/vibration.pxd +++ b/rmgpy/statmech/vibration.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/statmech/vibration.pyx b/rmgpy/statmech/vibration.pyx index 9201893b696..17c335dad0c 100644 --- a/rmgpy/statmech/vibration.pyx +++ b/rmgpy/statmech/vibration.pyx @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/stats.py b/rmgpy/stats.py index a1293900401..3c25efcbb4f 100644 --- a/rmgpy/stats.py +++ b/rmgpy/stats.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/thermo/__init__.py b/rmgpy/thermo/__init__.py index a7231072bd7..df48a09d7bd 100644 --- a/rmgpy/thermo/__init__.py +++ b/rmgpy/thermo/__init__.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/thermo/model.pxd b/rmgpy/thermo/model.pxd index 98dd295a5e9..6c432cb502c 100644 --- a/rmgpy/thermo/model.pxd +++ b/rmgpy/thermo/model.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/thermo/model.pyx b/rmgpy/thermo/model.pyx index 502c8639257..cf8ff2a4b24 100644 --- a/rmgpy/thermo/model.pyx +++ b/rmgpy/thermo/model.pyx @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/thermo/nasa.pxd b/rmgpy/thermo/nasa.pxd index 6922c51e540..2a306ca46dd 100644 --- a/rmgpy/thermo/nasa.pxd +++ b/rmgpy/thermo/nasa.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/thermo/nasa.pyx b/rmgpy/thermo/nasa.pyx index a12b086332e..c89cb9bab16 100644 --- a/rmgpy/thermo/nasa.pyx +++ b/rmgpy/thermo/nasa.pyx @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/thermo/thermodata.pxd b/rmgpy/thermo/thermodata.pxd index 0a1d08b12ff..70f035aad7d 100644 --- a/rmgpy/thermo/thermodata.pxd +++ b/rmgpy/thermo/thermodata.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/thermo/thermodata.pyx b/rmgpy/thermo/thermodata.pyx index 0b2afb3a69d..075f750433f 100644 --- a/rmgpy/thermo/thermodata.pyx +++ b/rmgpy/thermo/thermodata.pyx @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/thermo/thermoengine.py b/rmgpy/thermo/thermoengine.py index e8840770a57..0e16c3a7b84 100644 --- a/rmgpy/thermo/thermoengine.py +++ b/rmgpy/thermo/thermoengine.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/thermo/wilhoit.pxd b/rmgpy/thermo/wilhoit.pxd index e2cd2419e42..f6494657a31 100644 --- a/rmgpy/thermo/wilhoit.pxd +++ b/rmgpy/thermo/wilhoit.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/thermo/wilhoit.pyx b/rmgpy/thermo/wilhoit.pyx index e4666a8ecfb..b9eb63dd976 100644 --- a/rmgpy/thermo/wilhoit.pyx +++ b/rmgpy/thermo/wilhoit.pyx @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/tools/__init__.py b/rmgpy/tools/__init__.py index 1565f9f6553..c89b3ecc0b7 100644 --- a/rmgpy/tools/__init__.py +++ b/rmgpy/tools/__init__.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/tools/canteramodel.py b/rmgpy/tools/canteramodel.py index 2db342ccd45..e488917f658 100644 --- a/rmgpy/tools/canteramodel.py +++ b/rmgpy/tools/canteramodel.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/tools/ckcsvparser.py b/rmgpy/tools/ckcsvparser.py index f1db3c312da..8db90594d82 100644 --- a/rmgpy/tools/ckcsvparser.py +++ b/rmgpy/tools/ckcsvparser.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/tools/compare_cantera_yaml.py b/rmgpy/tools/compare_cantera_yaml.py index 78ab0b0bd72..43eb665967f 100755 --- a/rmgpy/tools/compare_cantera_yaml.py +++ b/rmgpy/tools/compare_cantera_yaml.py @@ -1,4 +1,32 @@ #!/usr/bin/env python3 + +############################################################################### +# # +# RMG - Reaction Mechanism Generator # +# # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # +# Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # +# # +# Permission is hereby granted, free of charge, to any person obtaining a # +# copy of this software and associated documentation files (the 'Software'), # +# to deal in the Software without restriction, including without limitation # +# the rights to use, copy, modify, merge, publish, distribute, sublicense, # +# and/or sell copies of the Software, and to permit persons to whom the # +# Software is furnished to do so, subject to the following conditions: # +# # +# The above copyright notice and this permission notice shall be included in # +# all copies or substantial portions of the Software. # +# # +# THE SOFTWARE IS PROVIDED 'AS IS', WITHOUT WARRANTY OF ANY KIND, EXPRESS OR # +# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, # +# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE # +# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER # +# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING # +# FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER # +# DEALINGS IN THE SOFTWARE. # +# # +############################################################################### + """ Script to compare two Cantera YAML files. diff --git a/rmgpy/tools/data.py b/rmgpy/tools/data.py index 78812f48512..a411e9fd073 100644 --- a/rmgpy/tools/data.py +++ b/rmgpy/tools/data.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/tools/diffmodels.py b/rmgpy/tools/diffmodels.py index 6d24a2d6867..980428ffef3 100644 --- a/rmgpy/tools/diffmodels.py +++ b/rmgpy/tools/diffmodels.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/tools/fluxdiagram.py b/rmgpy/tools/fluxdiagram.py index 7576c3ecd1c..dd8ce750566 100644 --- a/rmgpy/tools/fluxdiagram.py +++ b/rmgpy/tools/fluxdiagram.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/tools/generatereactions.py b/rmgpy/tools/generatereactions.py index d37ea85e5c3..698d51508f0 100644 --- a/rmgpy/tools/generatereactions.py +++ b/rmgpy/tools/generatereactions.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/tools/globaluncertainty.py b/rmgpy/tools/globaluncertainty.py index 3ce9c64f26e..d3a4f0b92f6 100644 --- a/rmgpy/tools/globaluncertainty.py +++ b/rmgpy/tools/globaluncertainty.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/tools/isotopes.py b/rmgpy/tools/isotopes.py index b9650dabefa..4c7bfcfe0b1 100644 --- a/rmgpy/tools/isotopes.py +++ b/rmgpy/tools/isotopes.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/tools/loader.py b/rmgpy/tools/loader.py index 481d506fabb..56dcbc559c5 100644 --- a/rmgpy/tools/loader.py +++ b/rmgpy/tools/loader.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/tools/mergemodels.py b/rmgpy/tools/mergemodels.py index 7aabda32d95..7869348c621 100644 --- a/rmgpy/tools/mergemodels.py +++ b/rmgpy/tools/mergemodels.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/tools/observablesregression.py b/rmgpy/tools/observablesregression.py index b9e3e671db2..62693ae896f 100644 --- a/rmgpy/tools/observablesregression.py +++ b/rmgpy/tools/observablesregression.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/tools/plot.py b/rmgpy/tools/plot.py index 615441871a0..cf527664023 100644 --- a/rmgpy/tools/plot.py +++ b/rmgpy/tools/plot.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/tools/regression.py b/rmgpy/tools/regression.py index 0ef5be79ab6..c62dfc46fdd 100644 --- a/rmgpy/tools/regression.py +++ b/rmgpy/tools/regression.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/tools/simulate.py b/rmgpy/tools/simulate.py index e6648e855fb..c9b6a784c7a 100644 --- a/rmgpy/tools/simulate.py +++ b/rmgpy/tools/simulate.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/tools/uncertainty.py b/rmgpy/tools/uncertainty.py index 46a05529c90..7561bcf30f3 100644 --- a/rmgpy/tools/uncertainty.py +++ b/rmgpy/tools/uncertainty.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/transport.py b/rmgpy/transport.py index 6c97b81a1b3..4598b18a9b7 100644 --- a/rmgpy/transport.py +++ b/rmgpy/transport.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/util.py b/rmgpy/util.py index 0999fd0179b..3849797738f 100644 --- a/rmgpy/util.py +++ b/rmgpy/util.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/version.py b/rmgpy/version.py index 5cbd65179b4..0b08938a75b 100644 --- a/rmgpy/version.py +++ b/rmgpy/version.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -33,4 +33,4 @@ This value can be accessed via `rmgpy.__version__`. """ -__version__ = '4.0.0.rc1' +__version__ = '4.0.0' diff --git a/rmgpy/yaml_cantera1.py b/rmgpy/yaml_cantera1.py index 374da2cb729..7dd5c145cd2 100644 --- a/rmgpy/yaml_cantera1.py +++ b/rmgpy/yaml_cantera1.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2024 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/yaml_cantera2.py b/rmgpy/yaml_cantera2.py index 916d6c93f9a..a94d60830a0 100644 --- a/rmgpy/yaml_cantera2.py +++ b/rmgpy/yaml_cantera2.py @@ -1,8 +1,10 @@ +#!/usr/bin/env python3 + ############################################################################### # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/yaml_rms.py b/rmgpy/yaml_rms.py index 4132b0ae053..54169fabdd1 100644 --- a/rmgpy/yaml_rms.py +++ b/rmgpy/yaml_rms.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/scripts/checkModels.py b/scripts/checkModels.py index 6d5f37cb94f..45aab41c1bf 100644 --- a/scripts/checkModels.py +++ b/scripts/checkModels.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/scripts/diffModels.py b/scripts/diffModels.py index daf77a9da44..22d875b6a10 100644 --- a/scripts/diffModels.py +++ b/scripts/diffModels.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/scripts/generateChemkinHTML.py b/scripts/generateChemkinHTML.py index 11c546cd4d0..2d58bff2a3b 100644 --- a/scripts/generateChemkinHTML.py +++ b/scripts/generateChemkinHTML.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/scripts/generateFluxDiagram.py b/scripts/generateFluxDiagram.py index bf3556f426c..2e7ba40f4bd 100644 --- a/scripts/generateFluxDiagram.py +++ b/scripts/generateFluxDiagram.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/scripts/generateReactions.py b/scripts/generateReactions.py index dee87c46a60..2796381667e 100644 --- a/scripts/generateReactions.py +++ b/scripts/generateReactions.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/scripts/generateTree.py b/scripts/generateTree.py index 262468384c2..1aab3bf5cd1 100644 --- a/scripts/generateTree.py +++ b/scripts/generateTree.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/scripts/isotopes.py b/scripts/isotopes.py index 1be934e10db..e22782840b9 100644 --- a/scripts/isotopes.py +++ b/scripts/isotopes.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/scripts/machineWriteDatabase.py b/scripts/machineWriteDatabase.py index e2e43e90a18..3dc8c9991b0 100644 --- a/scripts/machineWriteDatabase.py +++ b/scripts/machineWriteDatabase.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/scripts/mergeModels.py b/scripts/mergeModels.py index 5e30162abe9..11555a5bc6f 100644 --- a/scripts/mergeModels.py +++ b/scripts/mergeModels.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/scripts/rmg2to3.py b/scripts/rmg2to3.py index 99517351a09..0abc81c3b44 100644 --- a/scripts/rmg2to3.py +++ b/scripts/rmg2to3.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/scripts/simulate.py b/scripts/simulate.py index a07bc64d841..74de992f520 100644 --- a/scripts/simulate.py +++ b/scripts/simulate.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/scripts/standardizeModelSpeciesNames.py b/scripts/standardizeModelSpeciesNames.py index 8d26712c515..452d38fb2ae 100644 --- a/scripts/standardizeModelSpeciesNames.py +++ b/scripts/standardizeModelSpeciesNames.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/scripts/thermoEstimator.py b/scripts/thermoEstimator.py index a445a9410ba..46a9d4ed7d8 100644 --- a/scripts/thermoEstimator.py +++ b/scripts/thermoEstimator.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/setup.py b/setup.py index 39a35d7d4a9..5c190b6879b 100644 --- a/setup.py +++ b/setup.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/utilities.py b/utilities.py index 9adee124f4c..95cec426e57 100644 --- a/utilities.py +++ b/utilities.py @@ -289,7 +289,7 @@ def update_headers(): start of each file, be sure to double-check the results to make sure important lines aren't accidentally overwritten. """ - shebang = """#!/usr/bin/env python + shebang = """#!/usr/bin/env python3 """