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Il faudrait un compte de bot par SE (Team Github) et ensuite les placer dans les variables d'environnement des actions
- [ ] Création des comptes de bot pour chaque SE
- [ ] Création d'un PAT pour cha…
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Maybe adding a flag, that a cv can be periodic might make it easier to analyze these later.
it could somehow replace the PeriodicVolume or parts of it.
It would also be useful for plotting trajectori…
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This is something we discussed long ago at the first developer meeting, I add it here even if I think the priority is presently low.
We could add the possibility to compute CVs directly in MD engine.…
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This suggestion comes from [twitter](https://twitter.com/roponpallab/status/1492912027676852231):
![image](https://user-images.githubusercontent.com/3656088/153917536-046a0e1b-d710-4e58-904e-3e203ff6…
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We found an issue in the usage of collectives, for example:
https://github.com/ecmwf-ifs/fiat/blob/main/src/fiat/mpl/internal/mpl_alltoallv_mod.F90#L252
The variables `IRECVDISPL` and `ISENDDISP…
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Hi all!
I would like to learn how to use openMP and/or other techniques to parallellize the evaluation of expensive collective variables in PLUMED. I would like, for example, to learn how to best use …
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I’ve been utilizing the MPS (Multi-Process Service) daemon to manage resource usage limits for processes using the CUDA_MPS_ACTIVE_THREAD_PERCENTAGE and CUDA_MPS_PINNED_DEVICE_MEM_LIMIT environment va…
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**Describe the bug**
No email returned from the specified GraphQL query directly after New Transaction WebHook received.
A few days ago the same Python request did contain the email.
- PAT is uncha…
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Also discussed in https://github.com/Colvars/colvars/issues/358
- [ ] An interface passing atomic indexes, coordinates, velocities and forces from GPU-resident NAMD to GPU Colvars.
- [x] Support m…
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Does openmm-torch support multivariate collective variables? I would like to do metadynamics along an NN collective variable in 3 dimensions, and the current openmm-torch documentation involves only u…