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- fix citation links in README - removed remaining vestige of versioneer from MANIFEST.in - cleaned up minor issues in CITATION.cff
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CITATION.cff

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@@ -218,7 +218,7 @@ preferred-citation:
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affiliation: Arizona State University
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orcid: 'https://orcid.org/0000-0003-1340-0831'
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type: 'article'
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year: 2024
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year: '2024'
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journal: 'Journal of Open Source Software'
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doi: '10.21105/joss.06934'
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pages: '6934'
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- family-names: Chodera
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given-names: John D.
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type: 'article'
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pages: '17991805'
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pages: '1799-1805'
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year: '2016'
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journal: 'Journal of Chemical Theory and Computation'
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doi: '10.1021/acs.jctc.5b00784'

MANIFEST.in

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recursive-include src/alchemlyb *.gz *.bz2 *.zip *.rst *.txt
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include README.md
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include LICENSE
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include versioneer.py
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include src/alchemlyb/_version.py

README.md

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@@ -60,6 +60,6 @@ We also welcome code contributions: have a look at our [Developer Guide](https:/
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## References
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- <a name="shirts2008">Shirts, M.R.</a>, and Chodera, J.D. (2008). Statistically optimal analysis of samples from multiple equilibrium states. The Journal of Chemical Physics 129, 124105.
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- <a name="chodera2016">Chodera, J.D</a>. (2016). A Simple Method for Automated Equilibration Detection in Molecular Simulations. Journal of Chemical Theory and Computation 12, 1799–1805.
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- <a name="wu2024">Wu, Z.</a>, Dotson, D. L., Alibay, I., Allen, B. K., Barhaghi, M. S., Hénin, J., Joseph, T. T., Kenney, I. M., Lee, H., Li, H., Lim, V., Liu, S., Marson, D., Merz, P. T., Schlaich, A., Mobley, D., Shirts, M. R., Beckstein, O. (2024). **alchemlyb: the simple alchemistry library.** *Journal of Open Source Software*, **9** (101), 6934. [https://doi.org/10.21105/joss.06934](https://doi.org/10.21105/joss.06934)
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- <a id="shirts2008">Shirts, M.R.</a>, and Chodera, J.D. (2008). Statistically optimal analysis of samples from multiple equilibrium states. The Journal of Chemical Physics 129, 124105.
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- <a id="chodera2016">Chodera, J.D</a>. (2016). A Simple Method for Automated Equilibration Detection in Molecular Simulations. Journal of Chemical Theory and Computation 12, 1799–1805.
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- <a id="wu2024">Wu, Z.</a>, Dotson, D. L., Alibay, I., Allen, B. K., Barhaghi, M. S., Hénin, J., Joseph, T. T., Kenney, I. M., Lee, H., Li, H., Lim, V., Liu, S., Marson, D., Merz, P. T., Schlaich, A., Mobley, D., Shirts, M. R., Beckstein, O. (2024). **alchemlyb: the simple alchemistry library.** *Journal of Open Source Software*, **9** (101), 6934. [https://doi.org/10.21105/joss.06934](https://doi.org/10.21105/joss.06934)

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