Rgmol

Latest version: v0.1.2.4

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0.1.2.4

New version :

- Implemented an algorithm to find the bonds between atoms
- Extraction functions can now directly add properties to molecules
- Corrected various bugs

0.1.2.2

New version :

- Added Hardness calculation
- Added electron density calculation
- Added fukui functions calculation and plot
- Added Softness kernel eigenmodes calculation and plot
- Added dipole moment extraction and visualization
- Added examples for fukui function calculation
- Removed partial and total calculation of the linear response as they were not useful
- Corrected some text display
- Corection of various bugs

0.1.2.1

New version :

- Removed support for matplotlib as plotly
- Corrected the texts for occupancy of MO plotting
- Optimized the computation of the linear response using only eigenmodes
- Added text on the plotting of diagonalized kernel showing the decomposition on the transition densities and on the transitions
- Added a method to write cube files
- Added a screenshot button on plots (can be deactivated with a keyword)
- Polished group_molecules
- Lots of Docstrings

0.1.1.6

Added group_molecules objects to plot on multiple molecules
And added sliders for the cutoff on isodensity plots

0.1.1.5

Added plot_product_MO and occupancy numbers on MO plots

0.1.1.4

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