torch-pme - v0.3.1

What's Changed

• Allow the tuning function passing full_neighbor_list and prefactor to the calculator by @GardevoirX in https://github.com/lab-cosmo/torch-pme/pull/180
• Added backlink to the Cookbook by @ceriottm in https://github.com/lab-cosmo/torch-pme/pull/181
• Add a nan check for KSpaceFilter by @GardevoirX in https://github.com/lab-cosmo/torch-pme/pull/182
• Fix the lr_wavelength in the combined potential example to make the results coincide with the theoretical ones by @E-Rum in https://github.com/lab-cosmo/torch-pme/pull/187
• Update paper reference to JCP by @PicoCentauri in https://github.com/lab-cosmo/torch-pme/pull/189
• Fix gradient recording in Quickstart by @PicoCentauri in https://github.com/lab-cosmo/torch-pme/pull/190
• Introduce a new cutoff function for more aggressive exclusion. by @E-Rum in https://github.com/lab-cosmo/torch-pme/pull/183
• Move to metatomic by @ceriottm in https://github.com/lab-cosmo/torch-pme/pull/192
• Prepare release 0.3.1 by @ceriottm in https://github.com/lab-cosmo/torch-pme/pull/193

Full Changelog: https://github.com/lab-cosmo/torch-pme/compare/v0.3.0...v0.3.1

- Python
Published by github-actions[bot] 9 months ago

torch-pme - v0.3.0

What's Changed

Added

• Added support for Python 3.13
• Updated to metatensor-torch version 0.7
• Add a method to select a subset of a neighbor list based on a new cutoff (torchpme.tuning.tuner.TunerBase.filter_neighbors)
• Added an Ewald calculator for computing dipole-dipole interactions (torchpme.CalculatorDipole) using a dipolar potential (torchpme.PotentialDipole)
• Better documentation for for cell, charges and positions parameters

Removed

• Remove device and dtype from the init from all Calculator, Potential and Tuning classes

Full Changelog: https://github.com/lab-cosmo/torch-pme/compare/v0.2.0...v0.3.0

- Python
Published by github-actions[bot] 12 months ago

torch-pme - v0.2.0

What's Changed

Added

• Added a PyTorch implementation of the exponential integral function
• Added dtype and device for Calculator classes
• Added an example on the tuning scheme and usage, and how to optimize the cutoff

Changed

• Removed utils module. utils.tuning and utils.prefactor are now in the root of the package; utils.splines is now in the lib module
• Tuning now uses a grid-search based scheme, instead of a gradient based scheme
• Tuning functions no longer takes the cutoff parameter, and thus does not support a built-in NL calculation.
• Refactor the InversePowerLawPotential class to restrict the exponent to integer values

Fixed

• Ensured consistency of dtype and device in the Potential and Calculator classses
• Fixed consistency of dtype and device in the SplinePotential class
• Fix inconsistent cutoff in neighbor list example
• All calculators now check if the cell is zero if the potential is range-separated

New Contributors

• @tulga-rdn made their first contribution in https://github.com/lab-cosmo/torch-pme/pull/131

Full Changelog: https://github.com/lab-cosmo/torch-pme/compare/v0.1.0...v0.2.0

- Python
Published by github-actions[bot] about 1 year ago

torch-pme - v0.1.0

This is the first public release outside of the lab.

- Python
Published by github-actions[bot] about 1 year ago

torch-pme - v0.1.0-rc3

- Python
Published by github-actions[bot] about 1 year ago