molssi-seamm/molsystem: Bugfix: properties of a configuration
- Paul Saxe
- seamm
- Sina Mostafanejad
- Eliseo Marin-Rimoldi
Publication date
September 2022
DOIAbstract
There was a bug getting all properties for a configuration which produced incorrect values
There was a bug getting all properties for a configuration which produced incorrect values
The size of the x-axes of the trajectory graphs were wrong, often much too large, compressing the ac...
Fixes a bug where the charge and spin-multiplicity were not correctly propagated to new configurati...
There was an error handling molecules with formal charges, i.e. nitromethane CN+[O-] from SMILES cau...
This fixes two bugs in mopac-step: Giving a custom configuration name for the structure generated b...
Added Geometry Analysis and Strain steps Fixed issue with some system packages have non standard ver...
Fixes essentially a type in the units expression for the angle terms of the battery forcefield. It c...
Added ability to get lists of systems or configurations filtered by name Improved handling of proper...
Fixed bug in the bond indices in QCSchema Added ability to use RDKit for SMILES and InCh
Correctly handle periodic systems in Lewis structure. Fixed and issue with the Lewis structure GUI n...
update --all from the command line failed if some packages were not installed. The same happened is ...
In the previous release, job parameters were accepted when jobs were created, causing problems with ...
PDB files with unattached atoms were written with incorrect CONECT records. This caused other proble...
Using update --all did not respect pinning of versions. This release fixes that problem
Needed to track the numbers and identity of atoms in the conventional cell and primitive cell to be ...
Major issue in getting the bonds from the Lewis structure where the atoms and bond orders were mixed...
The size of the x-axes of the trajectory graphs were wrong, often much too large, compressing the ac...
Fixes a bug where the charge and spin-multiplicity were not correctly propagated to new configurati...
There was an error handling molecules with formal charges, i.e. nitromethane CN+[O-] from SMILES cau...
This fixes two bugs in mopac-step: Giving a custom configuration name for the structure generated b...
Added Geometry Analysis and Strain steps Fixed issue with some system packages have non standard ver...
Fixes essentially a type in the units expression for the angle terms of the battery forcefield. It c...
Added ability to get lists of systems or configurations filtered by name Improved handling of proper...
Fixed bug in the bond indices in QCSchema Added ability to use RDKit for SMILES and InCh
Correctly handle periodic systems in Lewis structure. Fixed and issue with the Lewis structure GUI n...
update --all from the command line failed if some packages were not installed. The same happened is ...
In the previous release, job parameters were accepted when jobs were created, causing problems with ...
PDB files with unattached atoms were written with incorrect CONECT records. This caused other proble...
Using update --all did not respect pinning of versions. This release fixes that problem
Needed to track the numbers and identity of atoms in the conventional cell and primitive cell to be ...
Major issue in getting the bonds from the Lewis structure where the atoms and bond orders were mixed...
The size of the x-axes of the trajectory graphs were wrong, often much too large, compressing the ac...
Fixes a bug where the charge and spin-multiplicity were not correctly propagated to new configurati...
There was an error handling molecules with formal charges, i.e. nitromethane CN+[O-] from SMILES cau...
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