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I'm discussing with @bas-rustenburg (the student heading up the constant-pH work) what setting up a constant-pH simulation should look like to the OpenMM user using the `app` layer. We'd like your in…
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This file reports an irreducible clique of size 4 that has to be reduced using brute force. Reduce running on this file is very fast (fraction of a second) because it does not have any cliques, only …
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This is to continue the discussion that started in #3934. On AMD GPUs, the OpenCL platform is sometimes several times slower than the HIP platform. We're trying to figure out why. Much of the slown…
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I did quick search on the docs and the github and I found that there wasn't much description of the constraint tolerance parameter. The most information I found was the docstring on Integrator (below…
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(Please correct me if I am misunderstanding any of these components! Thanks @swails for pointing out some of this info appears in the manual.)
The **OpenMM System Tests**, used to test release candi…
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See:
```
TASK [geerlingguy.kubernetes : Configure Calico networking.] *******************
(https://github.com/geerlingguy/ansible-role-kubernetes/actions/runs/3050168539/jobs/4916977737#step:5:28…
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# 10 years of Dear ImGui 🎉
On August 11, 2014, I published [v1.00](https://github.com/ocornut/imgui/releases/v1.00) of Dear ImGui on GitHub.
I thought I would take the occasion to reflect about i…
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See this thread: https://dhis2.slack.com/archives/CBM8LNEQM/p1592406496111500
It would be good to clearly document the design decisions for the components in this repo. That way maintainers and use…
ismay updated
3 years ago
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**Describe the bug**
I've identified the source of the issue I'm having in ZairaChem with the Mordred (eos78ao) model.
The descriptors from the Mordred model are saved as a list '[]' whereas all th…
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I'm having trouble with overhangs curling up in my prints and I've noticed that slowing down the print can sometimes reduce this curling. Could you detect overhanging like you do for bridging and off…