Before big changes to chem list summary

v0.17.3

make version before big chem table changes

Before changes caused by FFVersion 4

FracFocus began delivering the bulk data in a new format beginning in early December 2023. The changes in the data format and the additional features (water source) requires that many Open-FF files need to be changed.
This release is the code as it existed BEFORE ANY CHANGES were made to accommodate the new FF data.

Release before adding Browser code

This repository is a snapshot just before work to integrate the browser into the code

Oct. 2023

This release is the first to incorporate the code from CodeOcean, integrated with the curation procedures, and include some jupyter notebooks. This code was used to produce the "openFF-data-2023_10_21" data repository.

Initial with external data support

Like v0.1.0 with a dictionary for external data source support

v0.1.0

Data set builder section of the code can now produce a data set.

First functional notebook

This release has a single usable notebook, the start of the documentation, and a somewhat workable build section. Much more to come...

Initial release

This is a continuation of the Open-FF project, previously developed at CodeOcean.
The most recent CodeOcean release was in Jan 2023: https://doi.org/10.24433/CO.1058811.v16

Development of Open-FF will continue here.