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| Format: | Recurso digital |
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2025
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| Online Access: | https://doi.org/10.5281/zenodo.14834189 |
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| _version_ | 1866902227543654400 |
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| author | Paul Saxe seamm |
| author_facet | Paul Saxe seamm |
| contents | <ul> <li>The code handled configurations incorrectly.This has been fixed.</li> <li>The gradients were not output correctly, causing problems in e.g the Structure and Thermochemistry steps.</li> <li>Changed logging at the INFO level to DEBUG to clean up the output of geomeTRIC.</li> </ul> |
| format | Recurso digital |
| id | zenodo_https___doi_org_10_5281_zenodo_14834189 |
| institution | Zenodo |
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| publishDate | 2025 |
| publisher | Zenodo |
| record_format | zenodo |
| spellingShingle | molssi-seamm/torchani_step: Bugfix: handling of configurations and gradients Paul Saxe seamm <ul> <li>The code handled configurations incorrectly.This has been fixed.</li> <li>The gradients were not output correctly, causing problems in e.g the Structure and Thermochemistry steps.</li> <li>Changed logging at the INFO level to DEBUG to clean up the output of geomeTRIC.</li> </ul> |
| title | molssi-seamm/torchani_step: Bugfix: handling of configurations and gradients |
| url | https://doi.org/10.5281/zenodo.14834189 |