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Changelog

All notable changes to this project will be documented in this file.

The format is based on Keep a Changelog, and this project adheres to Semantic Versioning.

[1.1.0] - 2023-10-25

###Changed

  • Refactor and simplify the PauliNet
  • Generalize the GNN framework
  • Remove wave function state and cutoff mechanism
  • Remove defaults from code and fully transition to ansatz initialization through hydra
  • Implement pseudo potentials
  • Implement training on multiple molecular configurations (undocumented)
  • Add configuration files for PauliNet, FermiNet, DeepErwin and PsiFormer
  • Add multi-GPU support

###Fixed

  • Remove deepcopys slowing down the execution
  • Improve logging
  • Explicit creation of logging directories

###Removed

  • Remove specification of orbital configurations in wave function ansatz
  • Remove GraphNeuralNetwork base class

###Renamed

  • PauliNet -> NeuralNetworkWaveFunction
  • SchNet -> ElectronGNN

[1.0.1] - 2023-01-02

Fixed

  • Issues related to sampler initialization and synchronization with parameter update
  • Minor issues with logging, rewinding and checkpointing mechanisms
  • Improve compatibility of cli and slurm

1.0.0 - 2022-12-06

Changed

  • Complete rewrite of the DeepQMC package in JAX

[Unreleased]

Removed

  • Support for PyTorch < 1.10

0.3.1 - 2021-12-12

Fixed

  • Version incompatibility of PySCF and H5PY
  • Minor issues with walker initialization in some systems
  • Minor numerical instability causing rare NaNs

0.3.0 - 2021-01-27

Added

  • PauliNet:
    • Mean-field Jastrow and backflow
  • H2O and H4 rectangle systems
  • Support for Python 3.9

Changed

  • PauliNet/OmniSchNet:
    • API

Removed

  • PauliNet:
    • Separate Jastrow and backflow factories
    • mo_factory, functionality replaced with a mean-field backflow
    • Real-space backflow

Fixed

  • Systems with n_up/n_down = 0

0.2.0 - 2020-08-19

Added

  • Command-line interface

Changed

  • PauliNet:
    • Nuclear and electronic cusp corrections on by default
    • omni_kwargs accepted by PauliNet() instead of from_hf()
    • All keyword arguments to from_hf() are passed to PauliNet()
  • Sampler:
    • from_mf() changed to from_wf(), doesn't use PySCF object by default

0.1.1 - 2020-07-24

Rerelease of 0.1.0 with added package metadata.

0.1.0 - 2020-07-24

This is the first official release of DeepQMC.

At this moment, DeepQMC should be still considered a research code.

Added

  • Core functionality to run variational quantum Monte Carlo with Pytorch
  • PauliNet, a deep neural network ansatz