Published May 12, 2023
| Version 2.0.0
Software
Open
qcscine/molassembler: Release 2.0.0
Creators
- 1. Laboratory of Physical Chemistry, ETH Zurich
Description
Changes:
- Cleaving graphs always returns Cleave object including ComponentMap
- Changed C++ standard from C++14 to C++17
- BondStereopermutator update on atom deletion
- Dependency handling for Boost versions >1.70
- BondStereoPermutator determination on eta bonds
- Nitrogen thermalization in cyclic systems
- Feasible stereopermutations consistency between serialization and deserialization
- The gradient target for the conformer optimization is now passed correctly
Files
qcscine/molassembler-2.0.0.zip
Files
(3.7 MB)
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Additional details
Related works
- Is supplement to
- https://github.com/qcscine/molassembler/tree/2.0.0 (URL)