V1.4.1 #308
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V1.4.1 #308
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* fix hessian extraction * update changelog * fix mac mamba dep * bump version * pr suggestions
* refactor igm and init Minenkov thermo * update changelog * fix typo [skip actions]
* save ts guess only if converged * rescale GS part of DHS-GS step * update changelog
* initial commit ieip * small bugfix * use NEB, use proper float rounding * add tests for spline * add tests for ieip microiters * add tests, fix spline bug * faster diels alder test * coverage update * allow finer integration quadrature * fix possible infinite loop and update changelog * add test for energy prediction * pr suggestions * fix ivp bug * logging fix * update docs
* refactor distance * refactor angle primitive * refactor dihedral primitive * rename Distances * fix coord problem in optimiser * use distance value for optimisers * use distance value for optimisers * put unit conversion into coordinate init * put unit conversion into coordinate init * put unit conversion into coordinate init * ci fix * remove inline comment --------- Co-authored-by: tom <tom.young.316@gmail.com>
* reload charge etc * fix unused * solvent_name property * remove debug print * Fix formatting [skip actions]
* update hooks * fix conversion * black update * fix test * merge fix * pr suggestion
* no parallelisation on idpp
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Oct 31, 2023
Codecov Report
@@ Coverage Diff @@
## master #308 +/- ##
==========================================
+ Coverage 97.33% 97.37% +0.04%
==========================================
Files 203 206 +3
Lines 22438 23048 +610
==========================================
+ Hits 21839 22443 +604
- Misses 599 605 +6
Flags with carried forward coverage won't be shown. Click here to find out more.
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