diff --git a/CHANGES b/CHANGES index d6ab9d92..f7c88346 100644 --- a/CHANGES +++ b/CHANGES @@ -13,7 +13,8 @@ The rules for this file: * release numbers follow "Semantic Versioning" https://semver.org ------------------------------------------------------------------------------ -??/??/2024 orbeckst + +08/07/2024 orbeckst, xiki-tempula * 2.3.1 diff --git a/MANIFEST.in b/MANIFEST.in index ea2e81a4..055d52c3 100644 --- a/MANIFEST.in +++ b/MANIFEST.in @@ -1,6 +1,6 @@ include *.rst recursive-include src/alchemlyb *.gz *.bz2 *.zip *.rst *.txt -include README.rst +include README.md include LICENSE include versioneer.py include src/alchemlyb/_version.py diff --git a/README.md b/README.md new file mode 100644 index 00000000..6d93fddb --- /dev/null +++ b/README.md @@ -0,0 +1,54 @@ +# alchemlyb: the simple alchemistry library + +[![Zenodo DOI](https://zenodo.org/badge/68669096.svg)](https://zenodo.org/badge/latestdoi/68669096) [![Documentation](https://readthedocs.org/projects/alchemlyb/badge/?version=latest)](http://alchemlyb.readthedocs.io/en/latest/) [![Build Status](https://github.com/alchemistry/alchemlyb/actions/workflows/ci.yaml/badge.svg?branch=master)](https://github.com/alchemistry/alchemlyb/actions/workflows/ci.yaml) [![Code coverage](https://codecov.io/gh/alchemistry/alchemlyb/branch/master/graph/badge.svg)](https://codecov.io/gh/alchemistry/alchemlyb) [![anaconda package](https://anaconda.org/conda-forge/alchemlyb/badges/version.svg)](https://anaconda.org/conda-forge/alchemlyb) + +**alchemlyb** makes alchemical free energy calculations easier to do by leveraging the full power and flexibility of the PyData stack. It includes: + +1. Parsers for extracting raw data from output files of common molecular dynamics engines such as [GROMACS](http://www.gromacs.org/), [AMBER](http://ambermd.org/), [NAMD](http://www.ks.uiuc.edu/Research/namd/) and [other simulation codes](https://alchemlyb.readthedocs.io/en/latest/parsing.html). + +2. Subsamplers for obtaining uncorrelated samples from timeseries data (including extracting independent, equilibrated samples [Chodera2016](#chodera2016) as implemented in the [pymbar](http://pymbar.readthedocs.io/) package). + +3. Estimators for obtaining free energies directly from this data, using best-practices approaches for multistate Bennett acceptance ratio (MBAR) [Shirts2008](#shirts2008) and BAR (from [pymbar](http://pymbar.readthedocs.io/)) and thermodynamic integration (TI). + +## Installation + +**Install** via `pip` from [PyPi (alchemlyb)](https://pypi.org/project/alchemlyb): + +```bash +pip install alchemlyb +``` + +or as a `conda` package from the [conda-forge (alchemlyb)](https://anaconda.org/conda-forge/alchemlyb) channel: + +```bash +conda install -c conda-forge alchemlyb +``` + +**Update** with `pip`: + +```bash +pip install --update alchemlyb +``` + +or with `conda` run: + +```bash +conda update -c conda-forge alchemlyb +``` + +to get the latest released version. + +## Getting involved + +Contributions of all kinds are very welcome. + +If you have questions or want to discuss alchemlyb please post in the [alchemlyb Discussions](https://github.com/alchemistry/alchemlyb/discussions). + +If you have bug reports or feature requests then please get in touch with us through the [Issue Tracker](https://github.com/alchemistry/alchemlyb/issues). + +We also welcome code contributions: have a look at our [Developer Guide](https://github.com/alchemistry/alchemlyb/wiki/Developer-Guide). Open an issue with the proposed fix or change in the [Issue Tracker](https://github.com/alchemistry/alchemlyb/issues) and submit a pull request against the [alchemistry/alchemlyb](https://github.com/alchemistry/alchemlyb) GitHub repository. + +## References + +- Shirts, M.R., and Chodera, J.D. (2008). Statistically optimal analysis of samples from multiple equilibrium states. The Journal of Chemical Physics 129, 124105. +- Chodera, J.D. (2016). A Simple Method for Automated Equilibration Detection in Molecular Simulations. Journal of Chemical Theory and Computation 12, 1799–1805. diff --git a/README.rst b/README.rst deleted file mode 100644 index 95301f5f..00000000 --- a/README.rst +++ /dev/null @@ -1,110 +0,0 @@ -alchemlyb: the simple alchemistry library -========================================= - -|doi| |docs| |build| |cov| |anaconda| - -**alchemlyb** makes alchemical free energy calculations easier to do -by leveraging the full power and flexibility of the PyData stack. It -includes: - -1. Parsers for extracting raw data from output files of common - molecular dynamics engines such as `GROMACS`_, `AMBER`_, `NAMD`_ - and `other simulation codes`_. - -2. Subsamplers for obtaining uncorrelated samples from timeseries data - (including extracting independent, equilibrated samples - [Chodera2016]_ as implemented in the pymbar_ package). - -3. Estimators for obtaining free energies directly from this data, using - best-practices approaches for multistate Bennett acceptance ratio (MBAR) - [Shirts2008]_ and BAR (from pymbar_) and thermodynamic integration (TI). - -.. _GROMACS: http://www.gromacs.org/ -.. _AMBER: http://ambermd.org/ -.. _NAMD: http://www.ks.uiuc.edu/Research/namd/ -.. _`other simulation codes`: https://alchemlyb.readthedocs.io/en/latest/parsing.html -.. _`pymbar`: http://pymbar.readthedocs.io/ - - -Installation ------------- - -**Install** via ``pip`` from `PyPi (alchemlyb)`_ :: - - pip install alchemlyb - -or as a `conda`_ package from the `conda-forge (alchemlyb)`_ channel -:: - - conda install -c conda-forge alchemlyb - - -**Update** with ``pip`` :: - - pip install --update alchemlyb - -or with ``conda`` run :: - - conda update -c conda-forge alchemlyb - -to get the latest released version. - -.. _`PyPi (alchemlyb)`: https://pypi.org/project/alchemlyb/ -.. _`conda`: https://conda.io/ -.. _`conda-forge (alchemlyb)`: https://anaconda.org/conda-forge/alchemlyb - -Getting involved ----------------- - -Contributions of all kinds are very welcome. - -If you have questions or want to discuss alchemlyb please post in the `alchemlyb Discussions`_. - -If you have bug reports or feature requests then please get in touch with us through the `Issue Tracker`_. - -We also welcome code contributions: have a look at our `Developer Guide`_. Open an issue with the proposed fix or change in the `Issue Tracker`_ and submit a pull request against the `alchemistry/alchemlyb`_ GitHub repository. - -.. _`alchemlyb Discussions`: https://github.com/alchemistry/alchemlyb/discussions -.. _`Developer Guide`: https://github.com/alchemistry/alchemlyb/wiki/Developer-Guide -.. _`Issue Tracker`: https://github.com/alchemistry/alchemlyb/issues -.. _`alchemistry/alchemlyb`: https://github.com/alchemistry/alchemlyb - - - -References ----------- - -.. [Shirts2008] Shirts, M.R., and Chodera, J.D. (2008). Statistically optimal - analysis of samples from multiple equilibrium states. The Journal of Chemical - Physics 129, 124105. - -.. [Chodera2016] Chodera, J.D. (2016). A Simple Method for Automated - Equilibration Detection in Molecular Simulations. Journal of Chemical Theory - and Computation 12, 1799–1805. - - -.. |doi| image:: https://zenodo.org/badge/68669096.svg - :alt: Zenodo DOI - :scale: 100% - :target: https://zenodo.org/badge/latestdoi/68669096 - -.. |docs| image:: https://readthedocs.org/projects/alchemlyb/badge/?version=latest - :alt: Documentation - :scale: 100% - :target: http://alchemlyb.readthedocs.io/en/latest/ - -.. |build| image:: https://github.com/alchemistry/alchemlyb/actions/workflows/ci.yaml/badge.svg?branch=master - :alt: Build Status - :scale: 100% - :target: https://github.com/alchemistry/alchemlyb/actions/workflows/ci.yaml - -.. |cov| image:: https://codecov.io/gh/alchemistry/alchemlyb/branch/master/graph/badge.svg - :alt: Code coverage - :scale: 100% - :target: https://codecov.io/gh/alchemistry/alchemlyb - - -.. |anaconda| image:: https://anaconda.org/conda-forge/alchemlyb/badges/version.svg - :alt: anaconda package - :scale: 100% - :target: https://anaconda.org/conda-forge/alchemlyb diff --git a/setup.py b/setup.py index 668a9c3b..1d9c7ca5 100755 --- a/setup.py +++ b/setup.py @@ -41,8 +41,8 @@ packages=find_packages("src"), package_dir={"": "src"}, license="BSD", - long_description=open("README.rst").read(), - long_description_content_type="text/x-rst", + long_description=open("README.md").read(), + long_description_content_type="text/markdown", python_requires=">=3.9", tests_require=["pytest", "alchemtest"], install_requires=[