dxtb - v0.3.0

What's Changed

• Pin dependencies and fix docs by @marvinfriede in https://github.com/grimme-lab/dxtb/pull/232
• Dependency update by @marvinfriede in https://github.com/grimme-lab/dxtb/pull/236

Full Changelog: https://github.com/grimme-lab/dxtb/compare/v0.2.0...v0.3.0

- Python
Published by marvinfriede 10 months ago

dxtb - v0.2.0

GFN2-xTB is now available. All GFN parameters are wrapped in torch.nn.Parameter.

What's Changed

• Pytorch 2.5.0 by @marvinfriede in https://github.com/grimme-lab/dxtb/pull/181
• Improve deletion of timer by @marvinfriede in https://github.com/grimme-lab/dxtb/pull/176
• Update workflows (PyTorch 2.5.1, zizmor security fixes) by @marvinfriede in https://github.com/grimme-lab/dxtb/pull/188
• Profile moving devices by @marvinfriede in https://github.com/grimme-lab/dxtb/pull/190
• GFN2 Core Hamiltonian by @marvinfriede in https://github.com/grimme-lab/dxtb/pull/191
• GFN2: Self-consistent DFT-D4 by @marvinfriede in https://github.com/grimme-lab/dxtb/pull/193
• Fix device in full SCF by @marvinfriede in https://github.com/grimme-lab/dxtb/pull/196
• GFN2: Shell-resolved 3rd order ES by @marvinfriede in https://github.com/grimme-lab/dxtb/pull/197
• Bump artifact actions to V4 by @marvinfriede in https://github.com/grimme-lab/dxtb/pull/199
• Improve docs by @marvinfriede in https://github.com/grimme-lab/dxtb/pull/201
• GFN2: Non-self-consistent D4 ATM term by @marvinfriede in https://github.com/grimme-lab/dxtb/pull/200
• Fix tad-mctc API calls by @marvinfriede in https://github.com/grimme-lab/dxtb/pull/203
• GFN2: Basis set by @marvinfriede in https://github.com/grimme-lab/dxtb/pull/202
• GFN2: Multipole Electrostatics (AES2) by @marvinfriede in https://github.com/grimme-lab/dxtb/pull/204
• GFN2: Tests by @marvinfriede in https://github.com/grimme-lab/dxtb/pull/207
• Disable timer by default by @marvinfriede in https://github.com/grimme-lab/dxtb/pull/208
• Pydantic tensor serialization by @marvinfriede in https://github.com/grimme-lab/dxtb/pull/211
• Dynamic damping by @marvinfriede in https://github.com/grimme-lab/dxtb/pull/212
• Fix CUDA tests and consistent signatures by @marvinfriede in https://github.com/grimme-lab/dxtb/pull/215
• Differentiable parametrization by @marvinfriede in https://github.com/grimme-lab/dxtb/pull/216
• Fix exported basis format by @marvinfriede in https://github.com/grimme-lab/dxtb/pull/217
• Make charge and spin always 1D by @marvinfriede in https://github.com/grimme-lab/dxtb/pull/218
• Fix gradients for basis set by @marvinfriede in https://github.com/grimme-lab/dxtb/pull/219
• Bug Fix: return correct number of SCF iterations by @ineporozhnii in https://github.com/grimme-lab/dxtb/pull/222
• Test PyTorch 2.7.0 by @marvinfriede in https://github.com/grimme-lab/dxtb/pull/224
• Bump version to 0.2.0 by @marvinfriede in https://github.com/grimme-lab/dxtb/pull/225
• Change default SCF mode by @marvinfriede in https://github.com/grimme-lab/dxtb/pull/227

New Contributors

• @ineporozhnii made their first contribution in https://github.com/grimme-lab/dxtb/pull/222

Full Changelog: https://github.com/grimme-lab/dxtb/compare/v0.1.1...v0.2.0

- Python
Published by marvinfriede about 1 year ago

dxtb - v0.1.1

Small bug fix release.

What's Changed

• Update conda availability by @marvinfriede in https://github.com/grimme-lab/dxtb/pull/170
• Support PyTorch 2.4.1 by @marvinfriede in https://github.com/grimme-lab/dxtb/pull/171
• Support Python 3.12 by @marvinfriede in https://github.com/grimme-lab/dxtb/pull/172
• Add example for challenging SCF convergence by @marvinfriede in https://github.com/grimme-lab/dxtb/pull/173
• Fix batched charges by @marvinfriede in https://github.com/grimme-lab/dxtb/pull/180

Full Changelog: https://github.com/grimme-lab/dxtb/compare/v0.1.0...v0.1.1

- Python
Published by marvinfriede over 1 year ago

dxtb - v0.1.0

Windows and macOS support (without the libcint interface).

What's Changed

• Add citation by @marvinfriede in https://github.com/grimme-lab/dxtb/pull/160
• Improve code quality by @marvinfriede in https://github.com/grimme-lab/dxtb/pull/157
• Refactor integral code by @marvinfriede in https://github.com/grimme-lab/dxtb/pull/162
• Fix code scanning issues by @marvinfriede in https://github.com/grimme-lab/dxtb/pull/165
• Make libcint interface optional by @marvinfriede in https://github.com/grimme-lab/dxtb/pull/166
• Fix docs and consistency checks in calculator getters by @marvinfriede in https://github.com/grimme-lab/dxtb/pull/168

Full Changelog: https://github.com/grimme-lab/dxtb/compare/v0.0.1...v0.1.0

- Python
Published by marvinfriede over 1 year ago

dxtb - v0.0.1

Initial release of dxtb.

- Python
Published by marvinfriede almost 2 years ago