From 7ddd9947cac85295928369d982c51a071048b3ea Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Mon, 27 Jun 2022 14:27:10 +0300 Subject: [PATCH 1/2] Updated RMG's README.md --- README.md | 20 +++++++++++++------- 1 file changed, 13 insertions(+), 7 deletions(-) diff --git a/README.md b/README.md index 09ea627624..43773d2664 100644 --- a/README.md +++ b/README.md @@ -17,7 +17,7 @@ atmospheric science, and more. It also includes **Arkane**, the package for calculating thermodynamics, high-pressure-limit rate coefficients, and pressure dependent rate coefficients from quantum chemical calculations. Arkane is compatible with a variety of ab initio quantum chemistry software programs: -Gaussian, MOPAC, QChem, and MOLPRO. +Gaussian, Q-Chem, Molpro, Orca, Psi4, and TeraChem. ## Source Code Repository - [RMG Github Repository](https://github.com/ReactionMechanismGenerator/RMG-Py): contains the latest source code for RMG @@ -34,7 +34,7 @@ Please see the [Download and Install](http://reactionmechanismgenerator.github.i ## How to Contribute Please see the [Contributor Guidelines](https://github.com/ReactionMechanismGenerator/RMG-Py/wiki/RMG-Contributor-Guidelines) -for details on how to contribute to RMG-Py or RMG-database. +for details on how to contribute to RMG-Py, Arkane, or RMG-database. ## How to Give Feedback @@ -42,25 +42,31 @@ Please post any issues you may have to the [issues page](https://github.com/Reac or drop in to the [chat room](https://gitter.im/ReactionMechanismGenerator/RMG-Py) or email [rmg_dev@mit.edu](mailto:rmg_dev@mit.edu) if you have questions. ## Useful Links - - [Interactive Website](https://rmg.mit.edu): Visit this site to visualize RMG-generated models, view the databases, and perform thermodynamics and kinetics searches - [Wiki](https://github.com/ReactionMechanismGenerator/RMG-Py/wiki): a wiki for developer notes - [Issues Page](https://github.com/ReactionMechanismGenerator/RMG-Py/issues/): view current issues and feature requests ## Credits - - [Professor William H. Green's research group](http://cheme.scripts.mit.edu/green-group/) at the [Massachusetts Institute of Technology](http://web.mit.edu/) - [Professor Richard H. West's research group](http://www.northeastern.edu/comocheng/) at [Northeastern University](http://www.northeastern.edu/). ## Resources and References - The resources and relevant publications are listed [here](https://rmg.mit.edu/resources) on the RMG-website. Please at least cite our latest publication on Reaction Mechanism Generator v3.0 and other relevant publications when publishing the results using our software. -## License Information +## How to cite +Please include the following two citations if RMG and/or Arkane were used for an academic study: +- C.W. Gao, J.W. Allen, W.H. Green, R.H. West, + [Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms](https://doi.org/10.1016/j.cpc.2016.02.013), + Computer Physics Communications 2016, 203, 212-225. +- M. Liu, A. Grinberg Dana, M.S. Johnson, M.J. Goldman, A. Jocher, A.M. Payne, C.A. Grambow, K. Han, N.W. Yee, + E.J. Mazeau, K. Blondal, R.H. West, C.F. Goldsmith, W.H. Green, + [Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation](https://doi.org/10.1021/acs.jcim.0c01480), + Journal of Chemical Information and Modeling 2021, 61(6), 2686-2696. -RMG is a free, open-source software package (distributed under the [MIT/X11 license](https://github.com/ReactionMechanismGenerator/RMG-Py/blob/main/LICENSE.txt)). \ No newline at end of file +## License Information +RMG is a free, open-source software package (distributed under the [MIT/X11 license](https://github.com/ReactionMechanismGenerator/RMG-Py/blob/main/LICENSE.txt)). From b527b5e8a053a8fc26de39745cf53e6108e70078 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Mon, 27 Jun 2022 14:27:38 +0300 Subject: [PATCH 2/2] Added a README.md file for Arkane as a root-level module --- arkane/README.md | 35 +++++++++++++++++++++++++++++++++++ 1 file changed, 35 insertions(+) create mode 100644 arkane/README.md diff --git a/arkane/README.md b/arkane/README.md new file mode 100644 index 0000000000..dee5ba2aa5 --- /dev/null +++ b/arkane/README.md @@ -0,0 +1,35 @@ +# Automated Reaction Kinetics and Network Exploration (Arkane) + +## Description +Arkane is a Statistical Mechanics, Thermodynamics, Transition State Theory, +and Master Equation Software. It is used for calculating species thermodynamic properties, +high-pressure-limit rate coefficients, and pressure-dependent rate coefficients from +quantum chemical calculations. +Arkane is compatible with a variety of ab initio quantum chemistry software programs: +Gaussian, Q-Chem, Molpro, Orca, Psi4, and TeraChem. + +## Source Code Repository +Arkane is distributed via the [RMG-Py repository](https://github.com/ReactionMechanismGenerator/RMG-Py) +as a [root module](https://github.com/ReactionMechanismGenerator/RMG-Py/tree/main/arkane). + +## How to Install +Please follow the [installation instructions](http://reactionmechanismgenerator.github.io/RMG-Py/users/rmg/installation/index.html) +for RMG-Py. + +## Documentation +- [RMG Documentation](http://ReactionMechanismGenerator.github.io/RMG-Py/users/rmg/index.html) ([PDF version](https://github.com/ReactionMechanismGenerator/RMG-Py/raw/main/documentation/RMG-Py_and_Arkane_Documentation.pdf)) +- [Arkane Documentation](http://ReactionMechanismGenerator.github.io/RMG-Py/users/arkane/index.html) ([PDF version](https://github.com/ReactionMechanismGenerator/RMG-Py/raw/main/documentation/RMG-Py_and_Arkane_Documentation.pdf)) +- [RMG API Reference](http://reactionmechanismgenerator.github.io/RMG-Py/reference/index.html) ([PDF version](https://github.com/ReactionMechanismGenerator/RMG-Py/raw/main/documentation/RMG-Py_API_Reference.pdf)) + +## How to Contribute +Please see the [Contributor Guidelines](https://github.com/ReactionMechanismGenerator/RMG-Py/wiki/RMG-Contributor-Guidelines) +for details on how to contribute to RMG-Py or RMG-database. + +## How to Give Feedback +Please post any issues you may have to the [issues page](https://github.com/ReactionMechanismGenerator/RMG-Py/issues/) +or drop in to the [chat room](https://gitter.im/ReactionMechanismGenerator/RMG-Py) or email [rmg_dev@mit.edu](mailto:rmg_dev@mit.edu) if you have questions. + +## License Information +Arkane is distributed via the RMG-Py repository. +RMG is a free, open-source software package +(distributed under the [MIT/X11 license](https://github.com/ReactionMechanismGenerator/RMG-Py/blob/main/LICENSE.txt)).