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- 07:30 PM GROMACS Task #2045: API design and language bindings
- Design work is ongoing. Eventually a draft API spec and before that a simple usage diagram will come here.
- 03:10 AM GROMACS Task #1781: re-design benchmarking functionality
- I'll generally stay out of the...discussion about what should be done in this particular case, but I think that as a ...
- 07:29 PM GROMACS Feature #1137: Proposal for integrator framework (do_md) in future GROMACS
- Maybe we want to either break the StateManager discussion into another thread or reserve detailed consideration for l...
- 05:21 PM GROMACS Feature #2068: Access to low level classes
- Would it be helpful to differentiate between modifying settings "in flight" i.e. during a simulation and modifying se...
- 05:47 PM GROMACS Task #2045 (New): API design and language bindings
- We're gearing up for external API design. We ultimately want language support in Python and a C/C++ language. One q...
- 01:31 PM GROMACS Feature #1972: external potential modules for refinement against experimental data
- At the meeting we had, we put a starting point spec on the board that everyone there (Erik, David, Berk, Mark, Christ...
- 10:01 PM GROMACS Feature #1972: external potential modules for refinement against experimental data
- As we discussed in the meeting, I *strongly* believe we need the API specified (i.e. the external interface) and kept...
- 12:37 AM GROMACS Task #1971: Removing buggy features vs. keeping workflows
- I would argue that there should be another category. If saying that a feature is important requires a commitment by ...
- 02:11 PM GROMACS Bug #942: -deffnm with enforced rotation code writes files that break checkpoint resume
- I would *strongly* oppose removing -deffnm. It's an option we use all the time. For our usage I don't care if rotat...
- 03:14 AM GROMACS Task #1781: re-design benchmarking functionality
- Ah, that makes sense if we're hitting this with non-search-step restarts so things get out of sync.
It is an interes...
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