This version fixes minor bugs and adds some minor additional features.
Fixes:
- Properly replicates forces for G3, meaning that G1, G2, G3, and G4 are all now rigorously tested.
- Properly exits program when there is an error while running MPI.
Main new features:
- Ability to specify, train, val, test for each training point. This enables early stopping and other data analytics to examined as a function of the training process
- Ability to specify nsave, where the potential/functional will be backed up every nsave steps
- Ability to have all training data in a PROPhet.xml file by specifying code=PROPhet. See documentation and doc/PROPhet.xml.
- Other small additions such as shuffling the training data each training step (via sgd=true), convolving the charge density with a filter (via conv_cd), and more. See the documentation for more information.
- print_gvector will print the gvectors to a file
- input_precondition is now enable-able, potentially easing the training of charge density functionals.
This version includes all hotfixes we have rolled in previously. As before, this code is still under active testing and development in a research environment. We do not guarantee this to be bug free.