New features
- Adding the possibility to select the number of threads used for each DFT calculation.
- Adding the possibility to select the DFT method and the memory allocated for each DFT calculation.
- Adding the option to select the property to be plotted by ** best so far ** plots.
- Now extracting the objective function computation times from EvoMol result files.
- Adding the possibility to add a point in ** best so far ** plots to represent the last value that has been obtained in all runs in the x axis.
- The probability of improvement (POI) merit function can now be used.
- Adding an option to set a threshold on the training set size of the surrogate. If more samples are in the dataset, a subset of the threshold size is drawn with uniform probability.
- Now supporting a random molecular descriptor.
Behaviour changes
- Updating legends of grid molecules drawing so that integer values are written without decimal values.
- Now printing the number of times the target was reached when displaying an ERT array.
Others
- Updating installation procedure and instructions.
- Updating version name.
Bug fixes
- Updating the code so that it is compatible with recent scikit-learn versions.
- Updating the code so that it is compatible with recent pandas versions.
- Fixing bug so that it is possible to plot properties that are represented in several columns in EvoMol output results.
- Updating postprocessing code so that it is possible to load EvoMol output files that do not contain objective computation time information.
- Fixing bug so that BBOMol can be used with latest EvoMol versions (recording computation time of evaluations).
- Fixing bug so that the calculation of the EI for the complete population works even if there are duplicate solutions.
- Fixing bug that occurs when comparing SMILES from init population by recomputing canonical SMILES before comparison
- Fixing bug so that the draw_best_solutions function can save images to disk even when used from a jupyter notebook.