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shinkle-lanl committed Jan 12, 2024
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Showing 1 changed file with 21 additions and 4 deletions.
25 changes: 21 additions & 4 deletions CHANGELOG.rst
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Expand Up @@ -7,11 +7,28 @@ New Features:
- Add nodes for non-adiabatic coupling vectors (NACR) and phase-less loss.
See /examples/excited_states_azomethane.py.

Improvements
------------
- New MultiGradient node for computing multiple partial derivatives of
the same node simultaneously.

Improvements:
-------------

- Multi-target dipole node now has a shape of (n_molecules, n_targets, 3).

- Add out-of-range warning to FuzzyHistogrammer.

- Create Memory parent class to remove redundancy.

Bug Fixes:
----------

- Fix KDTreePairs issue caused by floating point precision limitations.

- Fix KDTreePairs issue with not moving tensors off GPU.

- Enable PairMemory nodes to handle batch size > 1.


0.0.2a2
=======

Expand All @@ -27,8 +44,8 @@ New Features:
- New KDTreePairs and KDTreePairsMemory nodes for computing pairs using linearly-
scaling KD Tree algorithm.

Improvements
------------
Improvements:
-------------

- ASE database loader added to read any ASE file or list of ASE files.

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