Python version of the amazing Reaction Mechanism Generator (RMG).
Date: April 23, 2021
We recommend creating a new conda environment using the latest environment.yml as many dependencies have changed, and upgrading an existing environment is always troublesome.
RMG-Py
Arkane
Bugfixes
Miscellaneous
Note that the upgrade to OpenBabel v3+ will change the interpretation of some ambiguous SMILES strings that use the lower-case aromatics notation. Although we think the new interpretation is not wrong, it might be different from previous versions, so take care.
This release represents a major milestone in RMG development and includes many backwards-incompatible changes, most notably Python 3 compatibility and major API changes. Users switching to RMG 3 will need to create new conda environments and update any scripts which access the API. We recommend using the futurize
script from python-future for updating scripts for Python 3 and the provided rmg2to3.py
script for updating scripts for RMG 3.
Python 3 #1724
Arkane
New features and other additions
Bug fixes
Other
Thanks to all contributors: ajocher, alongd, amarkpayne, cgrambow, dranasinghe, hwpang, kspieks, goldmanm, mazeau, mjohnson541, mliu49, oscarwumit, rwest, rgillis8, sarakha, sudoursa, xiaoruiDong, yunsiechung, zjburas
Bugfixes
Arkane
Miscellaneous
symmetry
package #1571enumerate_bonds
method of Molecule to generate dictionary of bond types #1525RMGObject
parent class to support YAML dumping and loading #1402, #1540ArrheniusBM
class for Blower-Masel kinetics #1461strict
option to perform isomorphism between species/molecules while ignoring electrons and bond orders #1329SMILES
or InChI
argument directly, and the identifiers can be accessed via the SMILES
and InChI
attributes #1329keras_backend
is set consistently #1535Arkane (formerly CanTherm):
New machine learning thermo estimator
Resonance:
Miscellaneous changes:
Bug fixes:
This release is minor patch which fixes a number of issues discovered after 2.2.0.
Collision limit checking:
Fixes:
New features:
Changes:
Cantherm:
Fixes:
A more formal deprecation process is now being trialed. Deprecation warnings have been added to functions to be removed in version 2.3.0:
Cantherm:
Changes:
Fixes:
New features:
Changes:
Fixes:
Charged atom types:
Ring perception:
Other changes:
Fixes: