1.4.4

What's Changed

• Improved CRFO and PRFO optimiser by @shoubhikraj in #344
• Fix compatibility with numpy v2.0 by @t-young31 in #348
• Add combination of bonds primitive and trust radius optimiser by @shoubhikraj in #345
• Improve DIC to Cartesian transformation by @shoubhikraj in #349
• More comprehensive optimiser convergence checks by @shoubhikraj in #351

Full Changelog: v1.4.3...v1.4.4

1.4.3

What's Changed

• Template by @t-young31 in #326
• Improve string parsing in reaction.delta method by @NilsHeunemann in #325
• fix no solvent by @t-young31 in #334
• Fix error in "atoms_to_xyz_file()" in "input_output.py" by @SijieFu in #332
• Allow saving coordinate trajectory on disk by @shoubhikraj in #329
• Refactor Hessian update by @shoubhikraj in #337
• DHS improvements by @shoubhikraj in #338
• DHS variable step size by @shoubhikraj in #342

New Contributors

• @NilsHeunemann made their first contribution in #325
• @SijieFu made their first contribution in #332

Full Changelog: v1.4.2...v1.4.3

1.4.2

What's Changed

• Automatic differentiation for primitives by @shoubhikraj in #311
• More comprehensive primitive generation by @shoubhikraj in #314
• Speedup package import time by @danielhollas in #319
• Allow configurable ORCA output extensions by @t-young31 in #323

New Contributors

• @danielhollas made their first contribution in #319

Full Changelog: v1.4.1...v1.4.2

1.4.1

What's Changed

• Fix G16 hessian extraction by @t-young31 in #288
• Minenkov thermochem by @t-young31 in #292
• Fix DHSGS large step size bug by @shoubhikraj in #297
• Implement i-EIP method by @shoubhikraj in #299
• Refactor primitive coordinates and optimisers by @shoubhikraj in #303
• Reload charge etc from file by @t-young31 in #305
• Temp as value by @t-young31 in #306
• Faster IDPP by @shoubhikraj in #302

Full Changelog: v1.4.0...v1.4.1

1.4.0

What's Changed

• Fix RFO hessian update bug by @shoubhikraj in #254
• Fix tests that use xTB on Windows by @shoubhikraj in #250
• Remove deprecated get method calls by @t-young31 in #238
• Add option to change xTB parameterisation version and temperature by @shoubhikraj in #252
• Add trust-radius quasi-Newton optimiser by @shoubhikraj in #262
• Add exception for NEB init with <2 images by @t-young31 in #270
• Raise exception if prune returns no conformers by @t-young31 in #271
• Fix QChem not using max_core by @t-young31 in #275
• Implement DHS and DHS-GS methods by @shoubhikraj in #272
• macOS multiprocessing bugfix by @shoubhikraj in #278
• Type checking by @t-young31 in #277
• DHS code improvements by @shoubhikraj in #280
• V1.4.0 by @t-young31 in #281

Full Changelog: v1.3.5...v1.4.0

1.3.5

What's Changed

• Ignore doc paths for code CI by @t-young31 in #235
• Add "ERROR" level to logging by @shoubhikraj in #231
• Fix parsing Qchem v6 output by @t-young31 in #234
• Fix units for values when dividing and multiplying by @t-young31 in #242
• Fix xtb opt with cartesian constraints by @t-young31 in #247
• Remove hessian unit conversion on normal mode calculation by @t-young31 in #243

Full Changelog: v1.3.4...v1.3.5

1.3.4

What's Changed

• Improve exception for invalid ts template folder path in #213
• Add from_species TS constructor in #214
• Add reaction step checkpointing in #215
• Fix cleanup with null filename in #224
• Throw exception on invalid molecule spin state in #220

Full Changelog: v1.3.3...v1.3.4

1.3.3

What's Changed

• Add checking for incompatible charge in #200
• PRFO TS optimiser improvements in #199

Full Changelog: v1.3.2...v1.3.3

1.3.2

What's Changed

• 🐞 Inherit solvent in TS guess from_species in #185
• 🐞 Remove opt file before copying in #192
• Switch LGTM to CodeQL in #188
• Black codebase in #189

Full Changelog: v1.3.1...v1.3.2

1.3.1

What's Changed

• Exits working directory if wrapped function throws an exception. by @jevandezande in #175
• Test fixture by @t-young31 in #177
• Fix cleanup for non external io method by @t-young31 in #179

New Contributors

• @jevandezande made their first contribution in #175

Full Changelog: v1.3.0...v1.3.1