Releases: duartegroup/autodE
Releases · duartegroup/autodE
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
Contributors
shoubhikraj, t-young31, and 2 other contributors
Assets 2
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
Contributors
danielhollas, shoubhikraj, and t-young31
Assets 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
Contributors
shoubhikraj and t-young31
Assets 2
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
Contributors
shoubhikraj and t-young31
Assets 2
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
Contributors
shoubhikraj and t-young31
Assets 2
1.3.4
1.3.3
1.3.2
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
Contributors
jevandezande and t-young31
Assets 2
1.3.0
What's Changed
- Update bond definitions in #151
- 🐞 Bugfix for orca charge extraction in #154
- Add frequency scaling in #158
- Improved on-board constrained optimisation in #153
- Generalise autodE methods in #161
- Improve exceptions in #166
- Remove Python v3.7 support in #170
- Allow defining a solvent_name in a TSguess in #167
- Add an adapt.+NEB TS finding method in #171
Full Changelog: v1.2.3...v1.3.0