Attention
You are looking at the documentation for the pymbar 3 LTS branch. If you want to update to the latest pymbar version, see this page https://pymbar.readthedocs.io/en/stable/moving_from_pymbar3.html
Getting started¶
Installing pymbar¶
conda (recommended)¶
This documentation covers pymbar 3.
This is a long term support branch of pymbar.
The easiest way to install the LTS version of pymbar release is via conda:
$ conda install -c conda-forge "pymbar<4"
pip (pypi)¶
Note: We are currently not releasing new versions of the LTS branch on PyPI.
Development version¶
The development version can be installed directly from github via pip:
$ pip install git+https://github.com/choderalab/pymbar.git@pymbar-3-lts
Running the tests¶
Running the tests is a great way to verify that everything is working.
The test suite uses pytest, in addition to statsmodels and pytables, which you can install via conda:
- ::
$ conda install pytest “statsmodels<0.13” pytables
You can then run the tests with:
$ pytest -vv pymbar