![]() There could easily be better integration formulas. I think this is lower priority, especially since it's a pain to handle the uncertainties correctly in the code. Experience (non-exhaustive) has shown that it's not really much better than TI and has a larger chance of failing because of locally high curvature. TI-CUBIC is essentially a higher order integration of the using cubic splines.There are two because there are essentially two ways to calculate if you have a series of lambda points. DEXP and IEXP are single state perturbation.The BAR solution can be made very fast (significantly faster than MBAR) (as it is is in the pyMBAR package). Are some of these estimators more important than others? [See remarks below DLM BAR is high priority, because sometimes MBAR can't be done if we don't have energies at all i+1's.It is much easier to reproduce alchemical-analysis calculations when these methods are implemented. They should take the datasets as argument and return a series that can be used to do the autocorrelation analysis. In principle these methods determine the series that is used in the statistical_inefficiency() function. In alchemical-analysis it is possible to specify a threshold for the number of samples to keep in the uncorrelation process - this is currently not possible in alchemlyb Implementation of the dHdl, dHdl_all, dE uncorrelation methods (See issue #54 to discuss the process.) Possibility to access the statistical inefficienciesĪlchemical-analysis offers information about the statistical inefficiencies of the input datasets - it would be nice to have this information accessible also when using the alchemlyb implementation Uncorrelation threshold Popular features are more likely to be migrated. Add your name/GitHub handle feel free to add yourself to any existing entries, too. Please describe the feature and make a case for why you want it included. Please also feel free to edit this wiki page and contribute to the discussion. The alchemlyb team welcomes user input: please raise an issue in the Issue Tracker for any alchemical-analysis features that you would really like to have in alchemlyb. modular (functionality as library functions).tested (all code coming into alchemlyb is tested to > 90% coverage, with 95% as a goal).This is going to be a long and tedious process but it will have the following advantages Alchemical-analysis announced in late 2017 that its features will be moved to alchemlyb.
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