[chimerax-users] Loading OpenMM platform plugins

[Tristan Croll]

Yes, this is a current limitation. At the moment, if ISOLDE is installed 
then everything gets set up automatically when ChimeraX starts. 
Essentially, the environment variable OPENMM_PLUGIN_DIR needs to be set 
before you `import openmm` for the first time. The easiest way to ensure 
this happens is to put the necessary code into your bundle's 
`initialize` method (which is guaranteed to be called on ChimeraX 
startup if you set `custom_init=true` in the BundleInfo tag in your 
bundle_info.xml). To see an example of this in ISOLDE:

initialize_openmm() method: 
https://github.com/tristanic/isolde/blob/a9f976c34affbe917de9e1f6a6062ea423e49054/isolde/src/__init__.py#L10

... gets called by BundleAPI.initialize(): 
https://github.com/tristanic/isolde/blob/a9f976c34affbe917de9e1f6a6062ea423e49054/isolde/src/__init__.py#L44

... which is called because of the property set in bundle_info.xml: 
https://github.com/tristanic/isolde/blob/a9f976c34affbe917de9e1f6a6062ea423e49054/isolde/bundle_info.xml#L14.

Feel free to get in touch if you want any other tips about working with 
OpenMM in ChimeraX.

On 2020-09-15 11:28, Thomas Mulvaney wrote:

> Hi,
> 
> I've been having fun developing a plugin for ChimeraX and want to 
> firstly thank
> everyone involved for such a great platform to build upon.
> 
> I'm starting to introduce a molecular dynamics component and was 
> excited to see that
> 
> ChimeraX ships with OpenMM support.
> 
> Unfortunately, the OpenMM Platform plugins (which add CPU, CUDA, OpenCL 
> etc) functionality, do
> 
> not seem to be loaded by default at least in ChimeraX 1.1 on macOS.
> 
> I couldn't see any documentation about how to load these plugins,
> but for anyone running into this issue, the following code got things 
> working for me:
> 
> ------
> 
> import chimerax
> openmm_plugins_dir = os.path.join(chimerax.app_lib_dir, 'plugins')
> Platform.loadPluginsFromDirectory(openmm_plugins_dir)
> ------
> 
> Kind regards,
> 
> Tom
> 
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