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Releases: molssi-seamm/structure_step

Added search for stereoisomers

14 May 21:09
738c33c
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  • Added stereoisomers as a target, This will take a structure and generate structures for stereoisomers, including that caused by double bonds.

Bugfixes: using 'natoms' in steps, and continuing when not converged.

08 May 21:20
a1a5766
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  • Corrected errors handling the use of 'natoms' in the maximum number of steps allowed, e.g. '6 * natoms'.
  • Correctly handle convergence failure in geomeTRIC

Bugfixes & internal changes

20 Oct 16:07
5f4cc15
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  • Reorganized the code, moving the ASE specific parts to seamm-ase.
  • Fixed formatting of output
  • Fixed typos in the references

Enhancement: improved output and added to results

15 Oct 21:49
4440884
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  • Added energy, etc. to results
  • Added more detail to printed output
  • Fixed bugs with the GUI and with labeling substeps.

Added geomeTRIC minimizer

13 Oct 21:38
80f6755
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  • Added transition states as a target
  • Added the geomeTRIC minimizer
  • Rationalized the convergence criteria, allowing them to be used across minimizers.

Initial working release.

04 Aug 18:27
751f88e
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Merge pull request #1 from molssi-seamm/dev

Fixing dependencies and versioneer