David L. Dotson
David L. Dotson
Addresses #95, #79, #91 Required for merge: - [x] reference documentation for the functions included in the `alchemlyb.preprocessing.subsampling` module - [ ] example notebook showing usage, as well as rationale...
See [this comment](https://github.com/alchemistry/alchemlyb/issues/101#issuecomment-630503665) for the context. We are taking the approach of having [composable](https://en.wikipedia.org/wiki/Function_composition) preprocessing functions to make it easy for users to manipulate our `DataFrame`-based data structures without having...
This PR adds a *Getting Started* section to the `alchemlyb` docs. It moves the installation instructions under this heading, and creates new *Tutorials* and *Examples* pages under this heading as...
The [TI estimator doc page](https://github.com/alchemistry/alchemlyb/blob/master/docs/estimators/alchemlyb.estimators.TI.rst) is currently a stub. The top matter should give a brief summary (already present) followed by a more detailed explanation of how TI works, with...
In line with the overall [API proposal](http://alchemlyb.readthedocs.io/en/latest/api_proposal.html), we want to have parsers for each of the major MD engines, and eventually have coverage for all of those in use. Since...
In line with the overall [API proposal](http://alchemlyb.readthedocs.io/en/latest/api_proposal.html), we want to have parsers for each of the major MD engines, and eventually have coverage for all of those in use. Since...
Adds a small warning for developers to the README; I got bit by this today.
Reference #648 It is not clear what the limitations are for defining `bash_completion`s. In particular the `$BASH_COMPLETION_USER_DIR` environment variable does not appear to be documented yet. Also, `bash` has idiosyncratic...
I don't know if this is already the case for some trajectory readers, but it would surely bring better performance if the trajectory iterator read portions of a trajectory by...
At the moment `DataCollector` keeps a dictionary for each of: - model_vars - agent_vars - tables These currently store values that are lists of tuples, lists of lists of tuples,...