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I am currently working on adding support for the [HOOMD-blue simulation engine](https://hoomd-blue.readthedocs.io/en/latest/) (version 3, which is currently in beta). I am opening this issue to commun…
bdice updated
2 years ago
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This is a meta-issue to serve as a list of the different integrations between metatensor atomistic models and simulation engines. Any longer discussion should be split into a separate issue and linked…
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## Data flow
See [Metatensor - Data flow](https://docs.metatensor.org/latest/atomistic/overview.html#data-flow-between-the-model-and-engine)
* ESPResSo needs to export a neighbor list in the for…
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Please find below a conversation with @ceriottm , who kindly agreed (suggested, actually) to share this here as a record of the reasoning behind the current scope of the `atomistic.software` list and …
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This issue tracks information regarding the addition of new simulation engines.
Before suggesting a new engine, please make sure that
1. it fits the [scope](https://github.com/ltalirz/atsim-trend…
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I would like to have a list of codes/projects/services that depend on spglib to send notification when an important change is applied to spglib. How can we do it?
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The `GromacsEngine` doesn't have an `apply_constraints` method. This means it can't be used with velocity randomization (in 2-way shooting or in committors). I suspect there's a way for Gromacs to cre…
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**Summary**
**Detailed Description**
**Further Information, Files, and Links**
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Contributing to this repository requires the author to request access first (in this same issue). We are new people every week.
While you wait for the approval, maybe you can read the guide about […
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pip fails building wheel within environments having latest python versions 3.11 and 3.12.
Command to build/install: ` pip install git+https://github.com/lab-cosmo/librascal`
| Python | Build
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