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Update README with conda install and status badges (#483)
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* Add conda install instructions

* Add status badges

* WIP- Add codecov badge

* WIP- Add simple example

* WIP- Fix foyer link

* WIP- Fix minor typos and capitalization issues

Co-authored-by: Co Quach <[email protected]>
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umesh-timalsina and daico007 authored Oct 29, 2020
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41 changes: 29 additions & 12 deletions README.md
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![](https://anaconda.org/conda-forge/gmso/badges/license.svg)
[![](https://anaconda.org/conda-forge/gmso/badges/version.svg)](https://anaconda.org/conda-forge/gmso)
[![Build Status](https://dev.azure.com/mosdef/mosdef/_apis/build/status/mosdef-hub.gmso?branchName=master)](https://dev.azure.com/mosdef/mosdef/_build/latest?definitionId=9&branchName=master)
[![codecov](https://codecov.io/gh/mosdef-hub/gmso/branch/master/graph/badge.svg?token=rqPGwmXDzu)](undefined)

## GMSO: General Molecular Simulation Object

Flexible storage of chemical topology for molecular simulation
Flexible storage of chemical topology for molecular simulation.
With few lines of `GMSO` code, together with [`mBuild`](https://mbuild.mosdef.org) and [`foyer`](https://foyer.mosdef.org), users can rapidly prototype arbitrary parameterized chemical systems and generate data files for a wide variety simulation engines.

```python
import foyer
from mbuild.lib.molecules import Ethane
from gmso.external.convert_parmed import from_parmed
from gmso.formats.lammpsdata import write_lammpsdata
# Start with a mBuild compound
mb_ethane = Ethane()
oplsaa = foyer.Forcefield(name='oplsaa')
# atomtype the system with foyer, and convert the resulting structure to a topology
typed_ethane = from_parmed(oplsaa.apply(mb_ethane))
typed_ethane.name = 'ethane'
# Write out lammps datafile
write_lammpsdata(typed_ethane, filename='ethane.lammps', atom_style='full')
```


Introduction
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------------
For full, detailed instructions, refer to the [documentation for installation](https://gmso.mosdef.org/en/latest/installation.html)

### `Conda` installation quickstart
_Note: `GMSO` is not on `conda` currently, but its dependencies are._

### `conda` installation quickstart
`GMSO` is available on `conda` and can be installed as:
```bash
git clone https://github.com/mosdef-hub/gmso.git
cd gmso
conda install -c omnia -c mosdef -c conda-forge --file requirements.txt
pip install -e .
```
conda install -c conda-forge gmso
```

### `Pip` installation quickstart
### `pip` installation quickstart
_Note: `GMSO` is not on `pypi` currently, but its dependencies are._

```bash
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pip install -e .
```

These two quickstarts will install `GMSO` in [`editable` mode](https://pip.pypa.io/en/stable/reference/pip_install/#editable-installs), which means that as you edit the source code of `GMSO` those edits will be reflected in your installation.
`pip` quickstart will install `GMSO` in [`editable` mode](https://pip.pypa.io/en/stable/reference/pip_install/#editable-installs), which means that as you edit the source code of `GMSO` those edits will be reflected in your installation.


Documentation
-------------

The full documentation can be found at [gmso.mosdef.org](https://gmso.mosdef.org)
The full documentation can be found at [gmso.mosdef.org](https://gmso.mosdef.org).
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Installation
============

Installing with `conda <http://continuum.io/downloads>`_
--------------------------------------------------------

From ``GMSO`` version ``0.3.0``, you can use `conda <http://continuum.io/downloads>`_ to install ``GMSO`` in your preferred environment. This will also install the dependencies of ``GMSO``.
::
(your-env) $ conda install -c conda-forge gmso



Installing dependencies with `conda <http://continuum.io/downloads>`_
---------------------------------------------------------------------

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