RMG-Py

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Creating a new RMG kinetics library

15

### Question The reaction library of RMG is limited when some new mechanisms are needed for the study. How to generate a new reaction library according to the existed mechanism...

NUSCondy

MOPAC no longer uses Licenses

1

According to the openmopac website, the system no longer uses a license, but the version present in rmg-py still requires the installation of the license file that can no longer...

ProfLeao

Following installation instructions 3.2.1 (https://reactionmechanismgenerator.github.io/RMG-Py/users/rmg/installation/anacondaUser.html), I get the following error on first run of rmg.py File "/root/anaconda3/envs/rmg_env/lib/python3.7/site-packages/rdkit/Chem/__init__.py", line 24, in from rdkit.Chem.rdmolops import * ImportError: libXrender.so.1: cannot open shared object...

soldrevet

Pdep Sensitivity and Explorer Fixes

2

This PR fixes issues with pdep sensitivity that cause sensitivity analysis fallbacks to fail and pdep sensitivities to show sensitivity to unimportant barriers and wells. This enables the user to...

mjohnson541

Add a search filter to merge models

3

### Motivation or Problem The mergeModels.py script runs very slowly for large models, taking hours or days for moderately large models. This appears to be driven by the number of...

cjmcgill

Update atom enthalpies

1

Corresponds to ReactionMechanismGenerator/RMG-database#416. Fixes unit tests that are affected by the updated enthalpies.

cgrambow

### Motivation or Problem rmgpy/tools/diffmodels.py doesn't work for surface mechanisms, and fixing it will allow us to test features that handle mechanisms with surface reactions. ### Description of Changes ###...

sevyharris

MultiArrhenius issue when loading reaction families

4

### Bug Description Hi, I am getting this error, both locally and on discovery, when trying to use the BurkeH2O2 reaction library. The below pops up when trying to add...

mazeau

'make eg2' failed

2

### Bug Description Dear Sir, I try to test if my installation is successful so I use 'make eg2' to test both RMG and QM. FYI, I already have mopac....

NUSCondy

Surface auto tree gen support with metal attrs

6

### Motivation or Problem Adding auto tree gen support for Surface families and improving kinetics estimates based on metal attrs. ### Description of Changes - modified `get_bde` method to get...

davidfarinajr