Full ALPB/GBSA with empirical parameters#142
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awvwgk merged 58 commits intotblite:mainfrom Dec 11, 2024
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added 9 commits
October 13, 2023 13:41
Signed-off-by: haneug <hagen@thch.uni-bonn.de>
Signed-off-by: haneug <hagen@thch.uni-bonn.de>
Signed-off-by: haneug <hagen@thch.uni-bonn.de>
Signed-off-by: haneug <hagen@thch.uni-bonn.de>
awvwgk
reviewed
Dec 6, 2023
Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #142 +/- ##
==========================================
- Coverage 72.19% 71.69% -0.50%
==========================================
Files 143 143
Lines 18136 18134 -2
Branches 5616 6158 +542
==========================================
- Hits 13093 13001 -92
+ Misses 2590 2178 -412
- Partials 2453 2955 +502 ☔ View full report in Codecov by Sentry. |
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Differences for GFN1-xTB do not occur for molecules with only one species e.g., H2, F2, and O3, but for molecules with multiple species e.g., HF, H2O, and CO2. |
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This should now be ready for review. It is tested for all solvents against xtb. Most remaining misses in code coverage are in the CLI for which there are additional test. |
awvwgk
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Nov 9, 2024
awvwgk
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Dec 4, 2024
awvwgk
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Dec 4, 2024
awvwgk
approved these changes
Dec 11, 2024
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Thanks Hagen @haneug, Philipp @pprcht, Thomas @thfroitzheim and Pit @pitsteinbach for the all the hard work on this. |
4 tasks
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Initial implementation of the 'full' ALPB and GBSA solvation models as in xtb.
Looking forward for your suggestions how to improve this!
To Do: