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RMG-Py v4.0.0 🎉 #2967

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ea0acd1
increment version
JacksonBurns May 29, 2026
07ac049
add release notes
JacksonBurns May 29, 2026
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4 changes: 2 additions & 2 deletions .conda/meta.yaml
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Expand Up @@ -9,7 +9,7 @@
#
package:
name: rmg
version: 4.0.0.rc1
version: 4.0.0

source:
path: ../
Expand Down Expand Up @@ -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:
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2 changes: 1 addition & 1 deletion documentation/source/users/rmg/installation/anacondaUser.rst
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Expand Up @@ -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 rmg_33_env -c conda-forge -c rmg 'rmg==4.0.0'
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@rwest rwest Jun 5, 2026

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Suggested change
conda create --name rmg_33_env -c conda-forge -c rmg 'rmg==4.0.0'
conda create --name rmg4_env -c conda-forge -c rmg 'rmg==4.0.0'

Environment name? Not sure what's best. rmg_env, rmg4env ? (I personally hate typing underscores!). Anyway, I doubt rmg_33_env is best.

Would want this to be consistent everywhere (I'm probably not going to check right now)


Not all versions of RMG are available via conda for all platforms. Check the `official RMG conda channel <https://anaconda.org/RMG/rmg/files>`_ to see which are available for download.

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8 changes: 4 additions & 4 deletions documentation/source/users/rmg/installation/index.rst
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Expand Up @@ -16,17 +16,17 @@ RMG is primarily distributed using Docker, a software package for delivering app

#. Download and install `Docker <https://docs.docker.com/get-started/get-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.
Expand All @@ -40,7 +40,7 @@ For users unfamiliar with bash or Linux, we recommend looking at
`Must Know Linux/Unix Commands <https://www.guru99.com/must-know-linux-commands.html>`_.

.. 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 <https://github.com/ReactionMechanismGenerator/RMG-Py/blob/4.0.0.rc1/documentation/RMG-Py_and_Arkane_Documentation.pdf?raw=true>`_.
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 <https://github.com/ReactionMechanismGenerator/RMG-Py/blob/4.0.0/documentation/RMG-Py_and_Arkane_Documentation.pdf?raw=true>`_.
If you want to use the latest development version, which corresponds to the user guide you are reading online `on the RMG website <https://reactionmechanismgenerator.github.io/RMG-Py/users/rmg/>`_, 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 <https://github.com/ReactionMechanismGenerator/RMG-Py/commits/main/>`_.
Be sure to also change the version number in the docker run commands to match the version you pulled.
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47 changes: 41 additions & 6 deletions documentation/source/users/rmg/releaseNotes.rst
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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 <https://github.com/ReactionMechanismGenerator/RMG-Py/compare/3.3.0...4.0.0>`_.
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@rwest rwest Jun 5, 2026

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I think this URL is wrong. Did we have a 3.3? there is no such tag?

Do we want
v3.2.1...release/v4.0.0
or something? (probably that is also wrong)


RMG-Database Version 4.0.0.rc1
- Software Improvements
- Upgraded core dependencies to Cantera 3 and Python 3.11/updated ecosystem
- Optimizations to Cython declarations and molecule module structures
- Incremental Cython builds restored in the Makefile for faster developer compilation
- Jupyter Notebooks updated to interface with Reaction Mechanism Simulator (RMS) using `juliacall`
- Enhanced CI pipelines with updated macOS runner images, Node.js 24 actions, Miniforge

- Bug Fixes
- Improved RDKit `GetSSSR` non-determinism
- Fixed duplicate reactions from identical templates being erroneously added to mechanisms
- Fixed error handling for pressure-dependent reaction deep-copies and $E_0$ energy corrections
- Corrected constant-species index mapping in `SimpleReactor`
- Removed deprecated `imp.load_source` calls and eliminated unreachable code segments

- New Features
- Introduced an auto-database feature and a new YAML file writer
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If doing a bullet pointed list, why put these two very different things in one bullet point with an "and"?

- Introduced multi-part Uncertainty analysis suite, including covariance matrix exports and quadrature integration
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@rwest rwest Jun 5, 2026

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@sevyharris is "quadrature integration" the right term here?

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@sevyharris sevyharris Jun 6, 2026 •
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For this bullet I would suggest:

"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 an Arkane xTB Electronic Structure Software (ESS) adapter
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Sorry I totally forgot about this until reading through here, but we never merged the atom energy corrections for xtB: ReactionMechanismGenerator/RMG-database#721

The adapter can read xTB files without it, but if someone tries to compute the thermo, the enthalpies will be way off.

I'm not sure how many people will actually try to get NASA polynomials out of xTB because it's not very accurate, but this is a tiny PR and it's ready to go.

- Implemented a species constraint setting for specifying the maximum number of fused rings allowed


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 <https://github.com/ReactionMechanismGenerator/RMG-database/compare/3.3.0...4.0.0>`_.

TODO: fill out
- Features
- Added data for electrocatalytic $\text{CO}_2$ reduction ($\text{CO}_2\text{RR}$) kinetics and adsorbates
- Implemented new surface nitrogen reaction families, BEP rules, and NOx chemistry for $\text{Pt}(111)$
- Added BEEF uncertainty covariance data support
- Expanded datasets with a new Formic Acid library and example coverage-dependent thermo libraries
- Introduced a `recommended_libraries.yml` configuration file

- Bugfixes
- 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 $\text{Ag}(111)$
- Fixed incorrect entry details in the `Glarborg/C2` database

RMG-Py Version 3.3.0
====================
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2 changes: 1 addition & 1 deletion rmgpy/version.py
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Expand Up @@ -33,4 +33,4 @@
This value can be accessed via `rmgpy.__version__`.
"""

__version__ = '4.0.0.rc1'
__version__ = '4.0.0'
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