Fixes a bug where the charge and spin-multiplicity were not correctly propagated to new configurations after e.g. optimization
This release fixes a bug that impacted read-structure-step finding MOPAC to use as a helper when rea...
The Lewis structure module could crash because it use the variable lneighbors before it was set. Thi...
Check and throw errors for various issues when running Psi4, including whenever it does not complete...
This fixes two bugs in mopac-step: Giving a custom configuration name for the structure generated b...
Added handling of the charge, spin and active space to configurations in support of MOPAC and the qu...
Fixed an oversight that preventing printing spins on the atoms, and storing them on the structure. A...
Currently in reading from MOPAC files. Also added support for active spaces via OPEN(n1,n2) and ROOT...
Correctly handle periodic systems in Lewis structure. Fixed and issue with the Lewis structure GUI n...
Fixed a problem that prevented getting the charge for systems created from SMILE
Added option to either overwrite the existing structure or create a new configuration when running a...
What's Changed Support for MOZYME and optimizing periodic systems by @paulsaxe in https://github.co...
Added the calculation of the reciprocal space vectors and lengths to the Cell objects to support k-p...
There was a bug getting all properties for a configuration which produced incorrect values
Significant enhancements to support ReaxFF style trajectories Ability for multiple configurations t...
Needed to track the numbers and identity of atoms in the conventional cell and primitive cell to be ...
This release fixes a bug that impacted read-structure-step finding MOPAC to use as a helper when rea...
The Lewis structure module could crash because it use the variable lneighbors before it was set. Thi...
Check and throw errors for various issues when running Psi4, including whenever it does not complete...
This fixes two bugs in mopac-step: Giving a custom configuration name for the structure generated b...
Added handling of the charge, spin and active space to configurations in support of MOPAC and the qu...
Fixed an oversight that preventing printing spins on the atoms, and storing them on the structure. A...
Currently in reading from MOPAC files. Also added support for active spaces via OPEN(n1,n2) and ROOT...
Correctly handle periodic systems in Lewis structure. Fixed and issue with the Lewis structure GUI n...
Fixed a problem that prevented getting the charge for systems created from SMILE
Added option to either overwrite the existing structure or create a new configuration when running a...
What's Changed Support for MOZYME and optimizing periodic systems by @paulsaxe in https://github.co...
Added the calculation of the reciprocal space vectors and lengths to the Cell objects to support k-p...
There was a bug getting all properties for a configuration which produced incorrect values
Significant enhancements to support ReaxFF style trajectories Ability for multiple configurations t...
Needed to track the numbers and identity of atoms in the conventional cell and primitive cell to be ...
This release fixes a bug that impacted read-structure-step finding MOPAC to use as a helper when rea...
The Lewis structure module could crash because it use the variable lneighbors before it was set. Thi...
Check and throw errors for various issues when running Psi4, including whenever it does not complete...
DOI
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