Skip to content

Commit

Permalink
Add install notes for conda and notes about Python 3
Browse files Browse the repository at this point in the history
  • Loading branch information
theavey committed Jan 31, 2018
1 parent 0f293c1 commit ea6fbdc
Showing 1 changed file with 12 additions and 1 deletion.
13 changes: 12 additions & 1 deletion README.md
Original file line number Diff line number Diff line change
Expand Up @@ -13,17 +13,28 @@ reactions, though I hope to generalize it more.

All simulations have so far been from GROMACS, but with the powerful
generality of [MDAnalysis](https://www.mdanalysis.org/), that should not
be a particular constraint for using this software.
be a particular constraint for using the analysis components of this package.

This package depends on MDAnalysis, NumPy, pandas, panedr, and
gromacswrapper.
The dependencies are listed in [requirements.txt](./requirements.txt).
Most if not all should be installable with conda.

With recent updates to MDAnalysis, this should now be compatible with Python
2.7 and Python 3.4+.

To install, run:
```
git clone https://github.com/theavey/ParaTemp.git
cd ParaTemp
pip install -r requirements.txt
python setup.py install
```
or this should work using conda (based on [this gist](
https://gist.github.com/luiscape/19d2d73a8c7b59411a2fb73a697f5ed4)):
```
git clone https://github.com/theavey/ParaTemp.git
cd ParaTemp
conda install --yes --file requirements.txt
python setup.py install
```

0 comments on commit ea6fbdc

Please sign in to comment.