Skip to main content

EXTASY Project - Wrappers

Project description

# ExTASY Wrappers #

A library to simplify the construction of ExTASY simulation-analysis workflows.

### What is this repository for? ###

* *ExTASY wrappers* provide a consistent API for launching command line applications (such as MD simulations or simulation analysis jobs) from python scripts. Though designed originally with ExTASY simulation-analysis workflows in mind, they are extensible to many other possible applications.

In a nutshell, the construction and execution of a complete simulation or analysis job is reduced to a python function call of the form:
```
#!python
results = kernel.run(inputs)
```
where "kernel" might be pmemd, grompp, pyCoCo, LSDMap, etc.

See the Wiki for more details.

* Version 0.0.1

### How do I get set up? ###

* Clone the repository and then run setup.py:
```
git clone https://bitbucket.org/extasy-project/wrappers.git
cd wrappers
python setup.py install --user
```

* Dependencies: *ExTASY wrappers* itself has no dependencies outside the standard python libraries. To run the examples though will require:

1. An MD code: Amber (or Ambertools) and/or GROMACS
2. A sampling analysis package: [ExTASY CoCo](https://bitbucket.org/extasy-project/coco) and/or [ExTASY-compliant LSDMap](https://github.com/ClementiGroup/LSDMap)

Running the parallel examples will additionally require:
[Dask](https://github.com/blaze/dask) and/or [mpipool](https://github.com/adrn/mpipool/tree/master/mpipool)

* How to run tests: See the README files in the folders under ./examples.


### Who do I talk to? ###

* Charlie Laughton

Project details


Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Source Distribution

extasy.wrappers-0.0.6.tar.gz (7.0 kB view hashes)

Uploaded source

Supported by

AWS AWS Cloud computing Datadog Datadog Monitoring Facebook / Instagram Facebook / Instagram PSF Sponsor Fastly Fastly CDN Google Google Object Storage and Download Analytics Huawei Huawei PSF Sponsor Microsoft Microsoft PSF Sponsor NVIDIA NVIDIA PSF Sponsor Pingdom Pingdom Monitoring Salesforce Salesforce PSF Sponsor Sentry Sentry Error logging StatusPage StatusPage Status page