NetKet 3.11.4

Updates for deprecations in jax 0.4.25

Full Changelog: v3.11.3...v3.11.4

NetKet 3.11.3

Bugfix release addressing the following issues:

• Fixes a bug where the conjugate of a fermionic operator was the conjugate-transpose, and the hermitian transpose .H was the identity. This could break code relying on complex-valued fermionic operators #1743.
• Fixed a bug when converting jax operators to qutip format #1749.
• Fixed an internal bug of netket.utils.struct.Pytree, where the cached properties's cache was not cleared when replace was used to copy and modify the Pytree #1750.
• Update upper bound on optax to optax<0.3, following the release of optax 0.2 #1751.
• Support QuTiP 5, released in march 2024 #1762.

Full Changelog: v3.11.2...v3.11.3

NetKet 3.11.2

Bugfix release to solve the following issues:

• Fix error thrown in repr method of error thrown in TDVP integrators.
• Fix repr error of {class}nk.sampler.rules.MultipleRules #1729.
• Solve an issue with RK Integrators that could not be initialised with integer t0 initial time if dt was a float, as well as a wrong repr method leading to uncomprehensible stacktraces #1736.
• Fix HashableArray being a pytree: make it just an hashable object #1731.

Full Changelog: v3.11.1...v3.11.2

v3.11.1 (Bugfix release)

Bugfix release to solve two issues:

• Fix reset_chains=True does not work in NETKET_EXPERIMENTAL_SHARDING mode #1727.
• Fix unsolvable deprecation warning when using DoubledHilbert #1728.

NetKet 3.11 (~💘 16 february 2024)

This release supports Python 3.12 through the latest release of Numba, introduces several new jax-compatible operators and adds a new experimental way to distribute calculations among multiple GPUs without using MPI.

We have a few breaking changes as well: deprecations that were issued more than 18 months ago have now been finalized, most notable the dtype argument to several models and layers, some keywords to GCNN and setting the number of chains of exact samplers.

New Features

• Recurrent neural networks and layers have been added to nkx.models and nkx.nn #1305.
• Added experimental support for running NetKet on multiple jax devices (as an alternative to MPI). It is enabled by setting the environment variable/configuration flag NETKET_EXPERIMENTAL_SHARDING=1. Parallelization is achieved by distributing the Markov chains / samples equally across all available devices utilizing jax.Array sharding. On GPU multi-node setups are supported via jax.distribued, whereas on CPU it is limited to a single process but several threads can be used by setting XLA_FLAGS='--xla_force_host_platform_device_count=XX' #1511.
• {class}netket.experimental.operator.FermionOperator2nd is a new Jax-compatible implementation of fermionic operators. It can also be constructed starting from a standard fermionic operator by calling operator.to_jax_operator(), or used in combination with pyscf converters#1675,#1684.
• {class}netket.operator.LocalOperatorJax is a new Jax-compatible implementation of local operators. It can also be constructed starting from a standard operator by calling operator.to_jax_operator() #1654.
• The logger interface has been formalised and documented in the abstract base class {class}netket.logging.AbstractLog #1665.
• The {class}~netket.experimental.sampler.ParticleExchange sampler and corresponding rule {class}~netket.experimental.sampler.rules.ParticleExchangeRule has been added, which special cases {class}~netket.sampler.ExchangeSampler to fermionic spaces in order to avoid proposing moves where the two site exchanged have the same population #1683.

Breaking Changes

• The {class}netket.models.Jastrow wave-function now only has {math}N (N-1) variational parameters, instead of the {math}N^2 redundant ones it had before. Saving and loading format has now changed and won't be compatible with previous versions#1664.
• Finalize deprecations of some old methods in nk.sampler namespace (see original commit 1f77ad8267e16fe8b2b2641d1d48a0e7ae94832e)
• Finalize deprecations of 2D input to DenseSymm layers, which now turn into error and extra_bias option of Equivariant Networks/GCNNs (see original commit c61ea542e9d0f3e899d87a7471dea96d4f6b152d)
• Finalize deprecations of very old input/properties to Lattices 0f6f520da9cb6afcd2361dd6fd029e7ad6a2693e)
• Finalie the deprecation for dtype= attribute of several modules in nk.nn and nk.models, which has been printing an error since April 2022. You should update usages of dtype= to param_dtype= #1724

Deprecations

• MetropolisSampler.n_sweeps has been renamed to {attr}~netket.sampler.MetropolisSampler.MetropolisSampler.sweep_size for clarity. Using n_sweeps when constructing the sampler now throws a deprecation warning; sweep_size should be used instead going forward #1657.
• Samplers and metropolis rules defined as {func}netket.utils.struct.dataclass are deprecated because the base class is now a {class}netket.utils.struct.Pytree. The only change needed is to remove the dataclass decorator and define a standard init method #1653.
• The out keyword of Discrete Hilbert indexing methods (all_states, numbers_to_states and states_to_numbers) is deprecated and will be removed in the next release. Plan ahead and remove usages to avoid breaking your code 3 months from now #1725!

Internal changes

• A new class {class}netket.utils.struct.Pytree, can be used to create Pytrees for which inheritance autoamtically works and for which it is possible to define __init__. Several structures such as samplers and rules have been transitioned to this new interface instead of old style @struct.dataclass #1653.
• The {class}~netket.experimental.operator.FermionOperator2nd and related classes now store the constant diagonal shift as another term instead of a completely special cased scalar value. The same operators now also respect the cutoff keyword argument more strictly #1686.
• Dtypes of the matrix elements of operators are now handled more correctly, and fewer warnings are raised when running NetKet in X32 mode. Moreover, operators like Ising now default to floating point dtype even if the coefficients are integers #1697.

Bug Fixes

• Support multiplication of Discrete Operators by Sparse arrays #1661.

Full list of PRs merged:

What's Changed

• [experimental] Add initial support for jax multi-device and multi-process environments (part 1) by @inailuig in #1645
• Fix #1646 by @PhilipVinc in #1647
• Actually use chunk size in vs.local_estimators by @PhilipVinc in #1650
• throw error in Ising when using non Spin Hilbert space by @PhilipVinc in #1648
• Add RNN by @wdphy16 in #1305
• PauliStrings: hash stable for mask by @PhilipVinc in #1651
• Pv/news by @PhilipVinc in #1652
• Update state.py by @llviteritti in #1658
• [experimental] Add initial support for jax multi-device and multi-process environments (part 2) by @inailuig in #1511
• Fix some doc generation issues in sampler by @PhilipVinc in #1660
• Use np.testing for better error messages by @wdphy16 in #1663
• Support matmul between DiscreteOperator and sparse array by @wdphy16 in #1661
• Use autoflush_cost when flushing parameters in JsonLog by @wdphy16 in #1662
• Modified Jastrow model using tril_indices by @llviteritti in #1664
• Formalise logger interface, minor fixes by @PhilipVinc in #1665
• enable changing the mode of PauliStrings by @PhilipVinc in #1669
• Make Samplers and rules 'standard' classes, less magical by @PhilipVinc in #1653
• Refactor FermionOperator tests by @PhilipVinc in #1677
• Rename 'MetropolisSampler.n_sweeps' to 'sweep_size' #1657 by @iamoeg in #1680
• FermionOperatorJax by @PhilipVinc in #1675
• Fix 1675 by @inailuig in #1684
• Run distributed tests on CI by @inailuig in #1679
• port local operator to jax by @inailuig in #1654
• Remove constant in fermion operator and include an explicit cutoff by @jwnys in #1686
• Add metropolis exchange rule for fermions by @jwnys in #1683
• makeluigihappy by @PhilipVinc in #1689
• Fix passing diag_scale through QGTAuto by @wdphy16 in #1692
• Substitute variables with parameters in automatic QGT selector by @alleSini99 in #1693
• Override to_local_operator to return LocalOperatorJax instead of LocalOperator by @alleSini99 in #1694
• Finalize deprecations from > 2 years ago by @PhilipVinc in #1698
• Update flax requirement from <0.8,>=0.7.1 to >=0.7.1,<0.9 by @dependabot in #1700
• Formalize operator dtypes by @wdphy16 in #1697
• Support multiple "batch" dimensions in GCNN layers by @attila-i-szabo in #1699
• Fix tests like x in ys where x is an array by @wdphy16 in #1701
• remove VMC/TDVP .info method, variational_common.info by @PhilipVinc in #1703
• [PaulistringsJax] Implement cutoff by @inailuig in #1702
• Fix #1705: raise error if vs.sample(chain_length=X, n_samples=X) by @PhilipVinc in https://github.com/ne...

NetKet 3.10.2 (bug fixes)

What's Changed

• Fix #1646 by @PhilipVinc in #1647
• Actually use chunk size in vs.local_estimators by @PhilipVinc in #1650
• throw error in Ising when using non Spin Hilbert space by @PhilipVinc in #1648

Full Changelog: v3.10.1...v3.10.2

NetKet 3.10.1

What's Changed

• Fix #1643 : support complex parameters in SRt by @PhilipVinc in #1644

Full Changelog: v3.10...v3.10.1

NetKet 3.10

The highlights of this version are a new experimental driver to optimise networks with millions of parameters using SR, and introduces new utility functions to convert a pyscf molecule to a netket Hamiltonian.

Read below for a more detailed changelog

New Features

• Added new {class}netket.experimental.driver.VMC_SRt driver, which leads in identical parameter updates as the standard Stochastic Reconfiguration with diagonal shift regularization. Therefore, it is essentially equivalent to using the standard {class}netket.driver.VMC with the {class}netket.optimizer.SR preconditioner. The advantage of this method is that it requires the inversion of a matrix with side number of samples instead of number of parameters, making this formulation particularly useful in typical deep learning scenarios #1623.
• Added a new function {func}netket.experimental.operator.from_pyscf_molecule to construct the electronic hamiltonian of a given molecule specified through pyscf. This is accompanied by {func}netket.experimental.operator.pyscf.TV_from_pyscf_molecule to compute the T and V tensors of a pyscf molecule #1602.
• Added the operator computing the Rényi2 entanglement entropy on Hilbert spaces with discrete dofs #1591.
• It is now possible to disable netket's double precision default activation and force all calculations to be performed using single precision by setting the environment variable/configuration flag NETKET_ENABLE_X64=0, which also sets JAX_ENABLE_X64=0. When running with this flag, the number of warnings printed by jax is considerably reduced as well #1544.
• Added new shortcuts to build the identity operator as {func}netket.operator.spin.identity and {func}netket.operator.boson.identity #1601.
• Added new {class}netket.hilbert.Particle constructor that only takes as input the number of dimensions of the system #1577.
• Added new {class}netket.experimental.models.Slater2nd model implementing a Slater ansatz #1622.
• Added new {func}netket.jax.logdet_cmplx function to compute the complex log-determinant of a batch of matrices #1622.

Breaking changes

• {class}netket.experimental.hilbert.SpinOrbitalFermions attributes have been changed: {attr}~netket.experimental.hilbert.SpinOrbitalFermions.n_fermions now always returns an integer with the total number of fermions in the system (if specified). A new attribute {attr}~netket.experimental.hilbert.SpinOrbitalFermions.n_fermions_per_spin has been introduced that returns the same tuple of fermion number per spin subsector as before. A few fields are now marked as read-only as modifications where ignored #1622.
• The {class}netket.nn.blocks.SymmExpSum layer is now normalised by the number of elements in the symmetry group in order to maintain a reasonable normalisation #1624.
• The labelling of spin sectors in {func}netket.experimental.operator.fermion.create and similar operators has now changed from the eigenvalue of the spin operator ({math}\pm 1/2 and so on) to the eigenvalue of the Pauli matrices ({math}\pm 1 and so on) #1637.
• The connected elements and expectation values of all non-simmetric fermionic operators is now changed in order to be correct #1640.

Improvements

• Considerably reduced the memory consumption of {class}~netket.operator.LocalOperator, especially in the case of large local hilbert spaces. Also leveraged sparsity in the terms to speed up compilation (_setup) in the same cases #1558.
• {class}netket.nn.blocks.SymmExpSum now works with inputs of arbitrary dimensions, while previously it errored for all inputs that were not 2D #1616
• Stop using FrozenDict from flax and instead return standard dictionaries for the variational parameters from the variational state. This makes it much easier to edit parameters #1547.
• Vastly improved, finally readable documentation of all Flax modules and neural network architectures #1641.

Bug Fixes

• Fixed minor bug where {class}netket.operator.LocalOperator could not be built with np.matrix object obtained by converting scipy sparse matrices to dense #1597.
• Raise correct error instead of unintelligible one when multiplying {class}netket.experimental.operator.FermionOperator2nd with other operators #1599.
• Do not rescale the output of {func}netket.jax.jacobian by the square root of number of samples. Previously, when specifying center=True we were incorrectly rescaling the output #1614.
• Fix bug in {class}netket.operator.PauliStrings that caused the dtype to get out of sync with the dtype of the internal arrays, causing errors when manipulating them symbolically #1619.
• Fix bug that prevented the use of {class}netket.operator.DiscreteJaxOperator as observables with all drivers #1625.
• Fermionic operator get_conn method was returning values as if the operator was transposed, and has now been fixed. This will break the expectation value of non-simmetric fermionic operators, but hopefully nobody was looking into them #1640.

NetKet 3.9.2 (bug fix)

What's Changed

• Use dynamic ncol in tqdm by @PhilipVinc in #1542
• Ensure localoperator keeps single precision with */-+ by @PhilipVinc in #1545
• fix #1550 by @PhilipVinc in #1551

Full Changelog: v3.9.1...v3.9.2

3.9.1

Fix a bug in the conversion of paulistrings to jax operators