id	summary	reporter	owner	description	type	status	priority	milestone	component	version	resolution	keywords	cc	blockedby	blocking	notify_on_close	platform	project
1897	OpenMM ToolShed bundle	Tristan Croll	Greg Couch	"As discussed in our meeting in March (if there's already a ticket on this, I apologise). If I'm to start supporting multiple Linux platforms with ISOLDE, I'll need OpenMM built with the correct compiler for each platform - I'm now making quite extensive use of its C++ API, and really have no other choice but to continue doing so to maintain decent performance. Since I'm also extensively using ChimeraX's C++ API, trying to juggle different compilers and maintain ABI compatibility with the precompiled OpenMM distribution would be a nightmare.

There are other good reasons to want a ToolShed bundle: I recently contributed some optimisations to OpenMM's Python API to improve simulation start-up times quite dramatically, but there's no telling when there will be a new official release allowing it to be merged into ChimeraX. Also, compiling a bundle would allow you to standardise on a specific CUDA version, if you're planning on using CUDA elsewhere in ChimeraX.

Would be fantastic if this was possible by 0.9, but I understand that's likely to be pushing it. I'm personally completely swamped with deadlines for the coming week, but could discuss/help after."	enhancement	closed	major	1.5	Tool Shed		fixed		Eric Pettersen Tom Goddard jaime.rodriguez-guerra@…				all	ChimeraX