diff --git a/README.md b/README.md index abe79228..7e756c7b 100644 --- a/README.md +++ b/README.md @@ -1,28 +1,21 @@ # GLYCAM Extensible Modeling Scripts (GEMS) This code serves as a convenient interface to the molecular modeling code -in the [Glycam Molecular Modeling Library](https://github.com/GLYCAM-Web/gmml). - -The code is constantly in flux, but the main idea is that you use a JSON -file as input to the bin/delegate script. - -We need more docs. Would you like to help? - -# Used by [GLYCAM-Web](https://glycam.org) - -This code also serves as the main interface to GLYCAM-Web. Use of +in the [Glycam Molecular Modeling Library](https://github.com/GLYCAM-Web/gmml). +The interface is used by [GLYCAM-Web](https://glycam.org). Use of this interface ensures that the services provided by the website give -exactly the same results as you would get using GEMS on the command line. +exactly the same results as you would get using GEMS on the command line. +The general concept is that a JSON file is used as input to the bin/delegate script. # Funding Sources -We are very grateful to our funders. -[Please check them out!](https://github.com/GLYCAM-Web/website/blob/master/funding.md) +GLYCAM-Web is made possible by our [funders](https://github.com/GLYCAM-Web/website/blob/master/funding.md) +# Using GEMS via our API -# Installing GEMS (GLYCAM Extensible Modeling Script) +Our API is hosted on glycam.org. Here is the [JSON API Documentation](https://github.com/GLYCAM-Web/website/tree/master/Examples/JsonApi) -This document is likely somewhat out of date. We're working on that. +# Installing GEMS locally (GLYCAM Extensible Modeling Script) [Prerequisites](#prerequisites) [Obtaining the software](#obtaining-the-software) @@ -61,18 +54,20 @@ For other Linux distros, please follow the instructions for the package manageme Once you have installed the prerequisites, you can install the GEMS software. -**NOTE** - installing GEMS **does not** require `root` access. +**NOTE** - installing GEMS **does not** require `root` access. We do not recommend installing GEMS or GMML as root. Change to the directory where you will install GEMS, and clone the GEMS repo from Github: `git clone https://github.com/GLYCAM-Web/gems.git` -This will create a *`gems`* directory. Change to the *`gems`* directory, and clone the GMML repo from Github: +This will create a *`gems`* directory. Change to the *`gems`* directory, and clone the GMML repos from Github: ```bash cd gems/ git clone https://github.com/GLYCAM-Web/gmml.git +git clone https://github.com/GLYCAM-Web/gmml2.git ``` +Both repos are currently required. --- @@ -100,13 +95,11 @@ There are a handful of ways to use more processors while compiling: .../gems$ make.sh -j 8 ``` -This will compile GMML with 8 cores. +This will compile GMML and GMML2 with 8 cores. ## Testing the Installation -Make sure you are still in the *`gems`* directory, and run the following command to test the installation: - -Please note that there are tests within the `tests/` directory but many will fail because they require you to have a stack running that can handle DNS because we submit a JSON request with one of the tests (specifically test 008). These tests are expected to fail if you are only running GEMS. +Most current tests are website-centered and will require you to have certain containers running and that those containers have access to an HPC cluster on the back-end for running simulations. Here is a test that should work on most systems, regardless of environment. Make sure you are still in the *`gems`* directory, and run the following command, which is all on one line: python3 bin/AmberMDPrep.py tests/inputs/016.AmberMDPrep.4mbzEdit.pdb