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* updated readme for new api * some changes * fix dask stuff
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Pull request overview
This PR fixes and extends solvent mappings in solvents.json, addressing issue #124 (DCM missing from SMD list in NMR mode) and similar gaps. It also updates the README.md to reflect current Python API usage patterns.
Changes:
- Expanded solvent mappings in
solvents.jsonto include CPCM, COSMO-RS, and SMD entries for many solvents that previously only had partial mappings, and added_c0variant entries for COSMO-RS compatibility. - Reorganized solvent entries alphabetically and added new alias entries (e.g.,
"dcm","dichloromethane", space-separated variants like"acetic acid"). - Updated
README.mdto reflect the current Python API (correct import paths,EnsembleData()constructor,PartsConfig.model_validatewith context, and documentation improvements).
Reviewed changes
Copilot reviewed 2 out of 2 changed files in this pull request and generated 9 comments.
| File | Description |
|---|---|
src/censo/assets/solvents.json |
Expanded and corrected solvent-to-model mappings; added CPCM/COSMO-RS/SMD entries, _c0 aliases, and space-separated name variants; reorganized alphabetically |
README.md |
Updated Python API example to match current codebase (import paths, constructor usage, validation context), clarified documentation |
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Fixed some solvent mappings + completed mappings for cosmors/cpcm/smd
adressing #124 and similar