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Tests for interface smtp v0 failed.
## Provider
- smtp-integrator: False
See the workflow https://github.com/canonical/charm-relation-interfaces/actions/runs/11713777734 for more detail.
@shipperi…
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### Bug Description
In warp/sim/integrator_euler.py line 306 there are hard-coded collision checks between triangles that are less than 0.01 apart. When loading a soft deformable mesh that is on mill…
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Hello,
I am trying to run a REST2 simulation to fold/unfold small peptide (chignolin and TrpCage).
It seems that `femto` is more adequate to study protein ligand system, but it looks anyway doable…
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When trying to uninstall this library, I did a `python manage.py migrate django_apscheduler zero` and the following errors throws up:
```bash
Operations to perform:
Unapply all migrations: dj…
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When performing molecular dynamics (MD) simulation with a PDB file containing Zn2+ ions, the ion representation is lost after the energy minimization step.
Zinc ion part in our input pdb file:
`HE…
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## Steps to reproduce
1. Deploy `s3-integrator`, `loki-coordinator-k8s`, `mimir-coordinator-k8s`
2. `juju run s3-integrator/leader sync-s3-credentials access-key= secret-key=`
3. `juju config s3-in…
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### Description
If an input connector is not connected in a model the error message could be more user-friendly.
Currently the message signals the under determination of the system but not not th…
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On the Yambo notes on [overleaf](https://www.overleaf.com/project/66a23dc37e8bf3627299a5b5) i wrote a detailled analysis of what I know of the numerical approaches to the solution of the real-time dyn…
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I am looking for a way to rewind the integrator to the state it had in a previous time. Specifically, I want to use a continuous callback to monitor some condition. When this condition is satisfied I …
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Right now, the integrator is chosen globally (via integ_switch).
Specific intregrators contain their own loop over all particles.
This has two weaknesses:
* some common functions like Verlet list upd…