-
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
-
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…
-
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 …
-
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?
-
## 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…
-
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…
-
I didn't find the reference anymore but @Luthaf and I discussed to maybe rename the term
_wrapping a model as an `MetatensorAtomisticModel`_
into
_exporting a model as an `MetatensorAtomistic…
-
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…
-
Hello,
The implementation of OpenABC is very useful, I have been able to create and simulated a condensate slab in the course grained environment provided by OpenABC-openmm. The issue I am running i…
-
**Summary**
**Detailed Description**
**Further Information, Files, and Links**