md-studio Goto Github PK

cerise

A REST service for running CWL workflows on remote clusters

cerise-client

A simple Python client library for the Cerise job running service

cerise-manager

A manager for containerised Cerise instances

cerise-mdstudio

Home of the Cerise MDStudio CWL API

cerise-mdstudio-base

Base specialisation for Cerise mdstudio specialisations

cerise-mdstudio-binac

binac mdstudio specialization

cerise-mdstudio-cartesius

A specialisation of cerise for MDStudio and Cartesius (Surfsara)

cerise-mdstudio-das5

A specialisation of cerise for MDStudio and DAS5

cerise-mdstudio-gt

A specialisation of Cerise for MDStudio and GT

cerise-mdstudio-gt-gpu

A Cerise mdstudio specialisation for running with GPUs on the GT cluster

cerise-mdstudio-jureca

cerise-mdstudio-lisa

A specialisation of cerise for MDStudio and LISA Surf supercomputer

cerise-mdstudio-mock

A mock specialisation for cerise-mdstudio that always returns the same results

cerise-mdstudio-share-data

Docker volume containing share information between mdstudio containers

charge_assign

Assigns partial atomic charges based on a repository of atom neighborhoods

common_resources

This repository contains common definitions/schemas that can be used by all microservices

compose

cwltiny

A tiny workflow runner with partial CWL support

gromit

Auxiliary tools for automated atomistic and coarse-grained molecular dynamics simulations using gromacs

issue_pyhon_version

library

lie_ti

Termodinamic integration interface to compute free binding energies using MDStudio

mdinteract

mdstudio

A general framework for microservice based distributed applications

mdstudio_amber

MDStudio interface to Amber

mdstudio_atb

MDStudio interface to Automatic Topology Builder (ATB) server

mdstudio_cli

Command line interface for MDStudio

mdstudio_docker3

python3 mdstudio configuration to create a docker image

mdstudio_docker_conda

mdstudio docker container based on conda

mdstudio_examples

Various examples for working with MDStudio