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Issues list

Remove Matplotlib in Reporting
#133 opened Jan 18, 2024 by WardLT
Add partial relaxation capability
#131 opened Dec 14, 2023 by WardLT
Expand documentation on simulation tools documentation Improvements or additions to documentation
#117 opened Oct 18, 2023 by WardLT
3 tasks
Include frequency calculations
#116 opened Oct 12, 2023 by WardLT
Store additional features for molecules
#111 opened Sep 26, 2023 by WardLT
2 tasks
Add a outlier screening step
#107 opened Sep 20, 2023 by WardLT
Add documentation page about scaling
#97 opened Sep 6, 2023 by WardLT
Add support for conformer search
#87 opened Aug 15, 2023 by WardLT
4 tasks
Track model performance
#66 opened Jul 6, 2023 by WardLT
Save all output files
#65 opened Jul 1, 2023 by WardLT
Make database parameter optional
#62 opened Jun 28, 2023 by WardLT
Switch to TBLite from xtb-python
#59 opened Jun 26, 2023 by WardLT
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