Added

• Implementation of excited state simulation
• Spin-penalty for targeting spin states
• Evaluation of HF-forces, spin and other observables
• Type hints and type checking
• Support of folx forward Laplacian
• Expanded configuration through hydra
• Utilities for parsing result files
• Improved logging

Fixed

• NaN-restart mechanism
• Avoid executing code on import

Renamed

• Rename pp (pseudo potential) to ecp (effective core potential) to be consistent across codebase

Removed

• Support for cuda <= 11
• Support for python 3.9
• Deprecated PauliNet ansatz from 10.1038/s41557-020-0544-y

Added

• Add script to run common configs before release

Changed

• Change location of hydra output dir
• Extend development workflow with codespell and mypy
• Update workflows
• Add pre-commit hooks
• Extend documentation
• Run tests in double precision

Changed

• Refactor and code cleanup
• Refactor parallel utils for more efficient pmaps

Fixed

• Errors when executing tutorial
• Ansatz config files
• Tensorboard logging
• Bug crashing energy evaluation
• Saving of final checkpoint

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

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

This release reimplements the DeepQMC package in jax. This involves significant changes to the code as well as the API.

Fixed

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

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

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

Rerelease of 0.1.0 with added package metadata.