3.3.0

RMG-database Version 3.3.0

This release marks the first official RMG-database release in two years! There are many bug fixes, new features, new data entries, and software improvements - see the full list below.

This release will be done alongside RMG-Py v3.3.0 which also includes a number of new features, bug fixes, and exciting improvements.

What's new?

Continuous integration overhauls and upgrades:

• Rebuild CI to use RMG-Py by @JacksonBurns in #635
• Fix Regression Testing Issue by Simplifying CI to Match RMG-Py by @JacksonBurns in #638
• Changes to CI to match RMG-Py by @ssun30 in #668
• Fix failing CI due to Python 3.9 changes by @jonwzheng in #693
• github actions CI maintainence by @JacksonBurns in #652
• Update CI artifact actions to v4 by @jonwzheng in #674

conda recipe fixed:

• Small Patches to the Conda Build by @JacksonBurns in #645
• Small conda recipe fixes for RMG-Py conda fix by @JacksonBurns in #696
• Fix Conda build workflow by @ssun30 in #671

Various small bug fixes:

• Critical Pressure Estimation Bug Fix by @JacksonBurns in #636
• Fixed a potential infinite loop in the script for fitting Benson groups. by @ssun30 in #658
• Update solvent data: (1) fix erroneous viscosities (2) update manuscript citations by @jonwzheng in #642
• fix Surface_Abstraction training reactions format by @bjkreitz in #633
• removed rxns comments that started with the word fit by @NellyMitnik in #626
• Forbid charged nitrogen species from breaking to prevent AtomType error on N++ species by @sevyharris in #681
• Removes duplicate bad fits in the Benson Group Fitting Notebook by @ssun30 in #660
• changed input name in aec.excecute by @kfir4444 in #663
• Remove duplicate reaction family by @bjkreitz in #656

New features:

• Lithium rebase by @ssun30 in #667
• AECs and BACs by @hwpang in #648
• Tree gen - Singlet Carbene Intra disproportionation by @jonwzheng in #494
• Update Jupyter notebooks and associated codebase [RMG-database] by @jonwzheng in #694

New and updated data:

• Update and add BEP rules for surface families by @bjkreitz in #596
• Updated PNL with N2H3 rates by @alongd in #669
• Adding new surface families by @bjkreitz in #597
• update adsorption corrections by @bjkreitz in #629
• Update list of default surface reaction families and restrict Abstraction_Single_vdW by @ChrisBNEU in #628
• doubleBond to Bidentate rename to monodentate by @bjkreitz in #644
• Update bidentate by @bjkreitz in #646
• update Pt111 library by @bjkreitz in #640
• Added MRCI-F12+Q/cc-pVTZ-F12 AECs to Arkane by @alongd in #659
• Added freq scaling factor for wb97m-v/def2-tzvp by @alongd in #627
• NH3 thermo and kinetic data additions by @alongd in #620
• Added PDep rates on the N2H3 PES to the PNL by @alongd in #661
• make adsorptionPt111 more flexible with lone pairs px by @bjkreitz in #665
• Remove reaction path degeneracy adjustments in surface families by @bjkreitz in #655
• Update of ccsd(t)f12/augccpvtzf12 by @JintaoWu98 in #675
• fixed irreversible reactions from table 2 of Konnov 2015, X2 and X3 by @NellyMitnik in #676
• Add thermo entries from Elliott OOQOOH paper by @sevyharris in #688
• Add Fe110 to metal database by @sevyharris in #682

Full Changelog: 3.2.0...3.3.0

New Contributors

• @JacksonBurns made their first contribution in #635
• @ChrisBNEU made their first contribution in #628
• @jonwzheng made their first contribution in #642
• @ssun30 made their first contribution in #658
• @NellyMitnik made their first contribution in #626
• @kfir4444 made their first contribution in #663
• @JintaoWu98 made their first contribution in #675