Published January 12, 2023
| Version v1.3.4
Software
Open
duartegroup/autodE: 1.3.4
Authors/Creators
- 1. University College London
- 2. Schrodinger
Description
What's Changed
- Improve exception for invalid ts template folder path in https://github.com/duartegroup/autodE/pull/213
- Add
from_speciesTS constructor in https://github.com/duartegroup/autodE/pull/214 - Add reaction step checkpointing in https://github.com/duartegroup/autodE/pull/215
- Fix cleanup with null filename in https://github.com/duartegroup/autodE/pull/224
- Throw exception on invalid molecule spin state in https://github.com/duartegroup/autodE/pull/220
Full Changelog: https://github.com/duartegroup/autodE/compare/v1.3.3...v1.3.4
Files
duartegroup/autodE-v1.3.4.zip
Files
(21.5 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:e9e007a8a2dcdac50aa6300d43c1e402
|
21.5 MB | Preview Download |
Additional details
Related works
- Is supplement to
- https://github.com/duartegroup/autodE/tree/v1.3.4 (URL)