diff --git a/CHANGES b/CHANGES index 14651413..29028a31 100644 --- a/CHANGES +++ b/CHANGES @@ -13,6 +13,19 @@ The rules for this file: * release numbers follow "Semantic Versioning" https://semver.org ------------------------------------------------------------------------------ +??/??/2022 orbeckst + + * 1.0.0 + +Changes + + +Enhancements + + +Fixes + - documented conda installation (available since 0.6.0) (#192) + 07/22/2022 xiki-tempula, IAlibay, dotsdl, orbeckst, ptmerz diff --git a/README.rst b/README.rst index 3ade4108..95301f5f 100644 --- a/README.rst +++ b/README.rst @@ -1,7 +1,7 @@ alchemlyb: the simple alchemistry library ========================================= -|doi| |docs| |build| |cov| +|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 @@ -24,7 +24,34 @@ includes: .. _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 ---------------- @@ -76,3 +103,8 @@ References :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/docs/conf.py b/docs/conf.py index 9bf4fc91..48bdf0c5 100644 --- a/docs/conf.py +++ b/docs/conf.py @@ -78,7 +78,7 @@ # # This is also used if you do content translation via gettext catalogs. # Usually you set "language" from the command line for these cases. -language = None +language = "en" # List of patterns, relative to source directory, that match files and # directories to ignore when looking for source files. @@ -110,7 +110,7 @@ # Add any paths that contain custom static files (such as style sheets) here, # relative to this directory. They are copied after the builtin static files, # so a file named "default.css" will overwrite the builtin "default.css". -html_static_path = ['_static'] +html_static_path = [] # -- Options for HTMLHelp output ------------------------------------------ @@ -182,4 +182,4 @@ #autosummary_generate = True autosummary_generate_overwrite = False # Ensure that the documentation is generated not by alphabetic order. -autodoc_member_order = 'bysource' \ No newline at end of file +autodoc_member_order = 'bysource' diff --git a/docs/install.rst b/docs/install.rst index a23a4113..9257c97f 100644 --- a/docs/install.rst +++ b/docs/install.rst @@ -1,28 +1,75 @@ Installing alchemlyb ==================== -**alchemlyb** is pure-Python, so it can be installed easily via ``pip``:: +*alchemlyb* is available via the ``pip`` and ``conda`` package +managers and can easily be installed with all its +dependencies. Alternatively, it can also be directly installed from +source - pip install alchemlyb -If you wish to install this in your user ``site-packages``, use the ``--user`` flag:: +``conda`` installation +---------------------- + +|install_with_conda| |anaconda_package| |platforms| |last_updated| + + +The easiest way to keep track of all dependencies is to **install** +*alchemlyb* as a `conda`_ package from the `conda-forge (alchemlyb)`_ +channel :: + + conda install -c conda-forge alchemlyb + + +You can later **update** your installation with :: + + conda update -c conda-forge alchemlyb + + +``pip`` installation +-------------------- + +**Install** via ``pip`` from `PyPi (alchemlyb)`_ :: + + pip install alchemlyb + +**Update** with :: + + pip install --update alchemlyb - pip install --user alchemlyb Installing from source ---------------------- -from source. Clone the source from GitHub with:: +To install from source, first clone the source code repository +https://github.com/alchemistry/alchemlyb from GitHub with :: git clone https://github.com/alchemistry/alchemlyb.git -then do:: +and then install with ``pip`` :: cd alchemlyb pip install . -If you wish to install this in your user ``site-packages``, use the ``--user`` flag:: - pip install --user . + +.. _`PyPi (alchemlyb)`: https://pypi.org/project/alchemlyb/ +.. _`conda`: https://conda.io/ +.. _`conda-forge (alchemlyb)`: https://anaconda.org/conda-forge/alchemlyb + +.. |install_with_conda| image:: https://anaconda.org/conda-forge/alchemlyb/badges/installer/conda.svg + :alt: install with conda + :target: https://conda.anaconda.org/conda-forge + +.. |anaconda_package| image:: https://anaconda.org/conda-forge/alchemlyb/badges/version.svg + :alt: anaconda package + :target: https://anaconda.org/conda-forge/alchemlyb + +.. |platforms| image:: https://anaconda.org/conda-forge/alchemlyb/badges/platforms.svg + :alt: platforms + :target: https://anaconda.org/conda-forge/alchemlyb + +.. |last_updated| image:: https://anaconda.org/conda-forge/alchemlyb/badges/latest_release_date.svg + :alt: last updated + :target: https://anaconda.org/conda-forge/alchemlyb