Releases: uclchem/uclchem-tools
Releases · uclchem/uclchem-tools
Better grid handling
Added creating hdf stores from the default grids in the documentation. Removed some things that do not work anymore, derivatives will not work with versions of UCLCHEM after v3.2.2 as they are temporarily removed.
v0.2 Added closing h5 files
Full Changelog: v0.1...v0.2
First beta version
The package makes the interaction with UCLCHEM for data intensive purposes or machine learning easier. First release, probably there will be some iteration on where code goes in later release, so do not get too attached.