eljost/pysisyphus: ONIOM optimization, AFIR improvements, New coordinate systems
Deprecations, Breaking Changes Updated handling of coordinate rebuilding. Previously, only the invalid coordinates (bends close to being linear, torsions with (nearly) collinear atoms) were dropped and no new coordinates were determined. Now a new set of coordinates is determined for the given coord...
| Main Authors: | , , , |
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| Format: | Software |
| Language: | unknown |
| Published: |
2022
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| Subjects: | |
| Online Access: | https://zenodo.org/record/6513774 https://doi.org/10.5281/zenodo.6513774 |