v1.2

This version fixes minor bugs and adds some minor additional features.

Fixes:

1. Properly replicates forces for G3, meaning that G1, G2, G3, and G4 are all now rigorously tested.
2. Properly exits program when there is an error while running MPI.

Main new features:

1. 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
2. Ability to specify nsave, where the potential/functional will be backed up every nsave steps
3. Ability to have all training data in a PROPhet.xml file by specifying code=PROPhet. See documentation and doc/PROPhet.xml.
4. 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.
5. print_gvector will print the gvectors to a file
6. 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.

Generalized Structure Unit Cell

This is a hotfix to address a convention problem in the Structure -> Energy mapping. In our initial release we had assumed that unit cells followed the specification as outlined in: Coordinate System Transformation. Essentially, this code assumed the unit cell parallelepiped was specified as a diagonal matrix, requiring that b and c vertices be specified relative to the a vertex.

Generally, this will be true for the majority of unit cell specification, however, we have now generalized it to allow for arbitrary specification of the unit cell. If your systems were cubic or followed the specification as outlined above, this update is unnecessary, however, it will produce the same results as v1.0.

We have tested this version on structures used in the original paper and have verified the generality of the code by rotating the unit cell arbitrarily in space. Energy predictions and g-vectors are predicted to be the same as those produced in v1.0 for any rotated unit cell.

v1.0

First major release of PROPhet