0.5.2

What's Changed

• Add pydantic =1 support by @SimonBoothroyd in #75

Full Changelog: 0.5.1...0.5.2

0.5.1

What's Changed

• Fix incorrect force sign in energy target by @SimonBoothroyd in #70

Full Changelog: 0.5.0...0.5.1

0.5.0

What's Changed

• Add QoL helpers for building 'closures' by @SimonBoothroyd in #63
• Add train utilities by @SimonBoothroyd in #66
• Allow different topologies for each force field by @jthorton in #64
• Thermo dataset from evaluator by @jthorton in #67

New Contributors

• @jthorton made their first contribution in #64

Full Changelog: 0.4.1...0.5.0

0.4.1

What's Changed

• Add initial documentation by @SimonBoothroyd in #61
• Ensure thermo dataset SMILES are mapped by @SimonBoothroyd in #62

Full Changelog: 0.4.0...0.4.1

0.4.0

What's Changed

• Add energy and force target by @SimonBoothroyd in #59

Full Changelog: 0.3.0...0.4.0

0.3.0

What's Changed

• Migrate to Hugging Face datasets by @SimonBoothroyd in #56
• Add utils to print SMEE force field parameters by @SimonBoothroyd in #57
• Add uncertainties to thermo target by @SimonBoothroyd in #58

Full Changelog: 0.2.0...0.3.0

0.2.0

What's Changed

• Add optional report function to LM by @SimonBoothroyd in #51
• Update thermo target to use new smee syntax by @SimonBoothroyd in #53
• Return parameters with lowest loss from LM optimizer by @SimonBoothroyd in #54
• Report dimer RMSD using panel by @SimonBoothroyd in #55

Full Changelog: 0.1.0...0.2.0

0.1.0

What's Changed

• Add hessian diagonal search support to LM optimizer by @SimonBoothroyd in #45
• Add LM optimizer convergence checks by @SimonBoothroyd in #46
• Add to_closure utility by @SimonBoothroyd in #47
• Split mol_to_smiles into a util by @SimonBoothroyd in #48
• Add initial thermo target by @SimonBoothroyd in #49
• Add approximate hessian utility by @SimonBoothroyd in #50

Full Changelog: 0.0.1...0.1.0

0.0.1

What's Changed

• Reset project in preparation of re-write by @SimonBoothroyd in #42
• Add Levenberg Marquardt optimizer by @SimonBoothroyd in #43
• Add dimer fitting target by @SimonBoothroyd in #44

Full Changelog: https://github.com/SimonBoothroyd/descent/commits/0.0.1