[chimerax-users] Loading OpenMM platform plugins

[Thomas Mulvaney]

Hi Tristan,

That's very helpful.  Your repository has been a valuable resource for me
already, yet somehow I overlooked your initialize hook.

Using the loadPluginsDirectory() method I haven't had to worry *yet* about
when I import openmm but doing it as early as possible, as you do, makes
sense.

I'm sure I'll have plenty of questions as I make headway.

Cheers,

Tom

On Tue, Sep 15, 2020 at 11:50 AM Tristan Croll <tic20 at cam.ac.uk> wrote:

> 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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