Ian Kenney

GINS estimator

1

Create a GINS estimator that: 1. takes `u_nk` as an argument 2. computes the free energy differences between each state along with their uncertainties

GDEL estimator

1

Create a GDEL estimator that: 1. takes `u_nk` as an argument 2. computes the free energy differences between each state along with their uncertainties

Create an IEXP free energy estimator that: 1. takes `u_nk` as an argument 2. computes the free energy differences between each state along with their uncertainties

Create a DEXP free energy estimator that: 1. takes `u_nk` as an argument 2. computes the free energy differences between each state along with their uncertainties

Improve solvation testing

2

While the tests currently do what we want, it would be a good idea to check more than just the fact that the solvation process has no errors. What should...

conda-forge package

1

It would be nice to be able to install from conda-forge.

Since attributes of `GufeTokenizable`s that are set to None are not explicitly stored in the Neo4j database, regular expression fails to match nodes. Because of this, we no longer introduce...

Neo4j 5.X introduced new subcommands for database management. This PR reflects these changes with regards to dumping a database to a file and adds a recommendation that the user renames...

Use `diskcache` for caching `ProtocolDAGResult`s in the Alchemiscale client

1

Addresses, in part, #58. Using the [diskcache library](https://grantjenks.com/docs/diskcache/), we can cache `ProtocolDAGResult`s client-side and reduce the number of API calls for calculating free energy differences.

There are a few points that would be useful to make for new developers regarding the testing protocol. 1. The inclusion of the `pytest-xdist` package in `test.yml` gives the impression...