Comments (1)
Note: this is low priority, see https://github.com/alchemistry/alchemlyb/wiki/alchemical-analysis-features
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Related Issues (20)
- An engine agonistic parser
- alchemlyb.visualisation.plot_convergence cannot handel the case where the final error is NaN
- enable bootstrap
- New dependency to be added to the 2.1.0 release HOT 8
- Correct some logging messages
- Make JAX optional HOT 2
- Help needed for plotting convergence curves HOT 3
- Handling with nan values in amber output files HOT 6
- Parquet file can now save metadata
- error when running abfe workflow-possible installation issue HOT 15
- Installing into Python 3.9 and 3.10 environments pulls in the wrong version of jaxlib HOT 14
- `statistical_inefficiency` should raise an error when not given `series` HOT 1
- deprecate python 3.8
- Deprecate pyarrow dependency as for pandas 3.0
- 2.2.0 release HOT 3
- Run the TestInit.test_nofilematch test in a tempdir
- Docs clarification relating to matrix? HOT 5
- Support for FEP calculation in LAMMPS
- The data_fraction column in forward_backward_convergence will be scaled by the unit converter in ABFE workflow
- alchemlyb on py 3.12 fails with versioneer issues
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