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Add files needed to parse PDep reactions from chemkin file
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hwpang committed Aug 8, 2023
1 parent f7935ab commit 80aaac0
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98 changes: 98 additions & 0 deletions .gitignore
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################################################################################
#
# Files for git to ignore
#
################################################################################

# MacOS files
.DS_Store

# Compiled Python modules
*.pyc
*.so
*.pyd

# Image files generated by RMG
*.png
*.svg
*.pdf

# Temporary build files
build/*

# Compiled documentation
documentation/build/*

# Compilation helper files
# (These will be unique to each developer's setup)
make.inc

# Example output files
examples/*
!examples/*/input.py
!examples/**/*.ipynb

# NetBeans project files
nbproject/*

# Eclipse project files
.project
.pydevproject
.settings/*

# PyCharm project files
*/.idea/*
.idea/*

# VS Code settings
*/.vscode/*
.vscode/*

# Unit test files
.coverage
testing/*
htmlcov/*

# Quantum Mechanics temporary, cache, and result files
QMfiles/*
QMscratch/*

# Solver settings file
molecule/solver/settings.pxi

# bin/symmetry
bin/symmetry

# ipython checkpoints
**/.ipynb_checkpoints/**

# cantera files
*.cti

# csv files
*.csv

# ipython folder except for notebooks
ipython/*
!ipython/*.ipynb

# Q2DTor
external/Q2DTor

# egg files (pip install -e)
RMG_Py.egg-info/*

# deleted files
**/.fuse_hidden*

# RMG configuration file
molecule/rmgrc

scripts/treegen.log

scripts/treegen_backup.log

# regression testing files - ignore everything but input and regression input
test/regression/*
!test/regression/*/input.py
!test/regression/*/regression_input.py
33 changes: 33 additions & 0 deletions molecule/pdep/__init__.py
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#!/usr/bin/env python3

###############################################################################
# #
# RMG - Reaction Mechanism Generator #
# #
# Copyright (c) 2002-2023 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 molecule.pdep.collision import SingleExponentialDown
# from molecule.pdep.configuration import Configuration
from molecule.pdep.network import Network
# from molecule.pdep.draw import NetworkDrawer
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