v0.4.0

Tested up to Python 3.14 and PyTorch 2.10.0.

What's Changed

• PyTorch 2.9.0 by @marvinfriede in #245
• Update GH actions by @marvinfriede in #251
• Dependency update by @marvinfriede in #252
• Python 3.13 and 3.14 by @marvinfriede in #253
• Bump version to 0.4.0 by @marvinfriede in #254

Full Changelog: v0.3.0...v0.4.0

v0.3.0

What's Changed

• Pin dependencies and fix docs by @marvinfriede in #232
• Dependency update by @marvinfriede in #236

Full Changelog: v0.2.0...v0.3.0

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

New Contributors

• @ineporozhnii made their first contribution in #222

Full Changelog: v0.1.1...v0.2.0

v0.1.1

Small bug fix release.

What's Changed

• Update conda availability by @marvinfriede in #170
• Support PyTorch 2.4.1 by @marvinfriede in #171
• Support Python 3.12 by @marvinfriede in #172
• Add example for challenging SCF convergence by @marvinfriede in #173
• Fix batched charges by @marvinfriede in #180

Full Changelog: v0.1.0...v0.1.1

v0.1.0

Windows and macOS support (without the libcint interface).

What's Changed

• Add citation by @marvinfriede in #160
• Improve code quality by @marvinfriede in #157
• Refactor integral code by @marvinfriede in #162
• Fix code scanning issues by @marvinfriede in #165
• Make libcint interface optional by @marvinfriede in #166
• Fix docs and consistency checks in calculator getters by @marvinfriede in #168

Full Changelog: v0.0.1...v0.1.0

v0.0.1

Initial release of dxtb.