Guillaume Fraux
Guillaume Fraux
This is a meta issue about analysis capacities. Here is a Santa Claus list: - [ ] Hydrogen Bond analysis - [ ] Calculating root mean square quantities - [...
VMD style selections `name He and x > 3` are very nice, and should be added to the Topology. Something like ``` julia macro s_str # Lot of magic here...
We have to find a way to make it easy to use stuff from Analysis in the Simulation.
An "append" mode should be provided for the outputs, in order to write additional data to the same file in separated runs.
like in this software : http://www.pierrehirel.info/codes/atomsk/en/option_rebox.html
The new `topology.atom_types` whould make it easier to check if the requested atoms does exist in the topology, and can speedup the lookup in `RDF` computations
Hi there ! I have another problem with emscripten compilation, which I extracted in a separated repository: https://github.com/Luthaf/nbind-vector-double. The issue occurs when trying to pass `std::vector` or `std::vector` from C++...
When building code with emscripten, I would think that `NBIND_ERR` would throw an error on the javascript side, but it does not. I was able to find the corresponding code...
As discussed in #213, this might be useful in conjunction with binary formats without topology information. For example, one can write both the trajectory in a binary format and the...
We currently manually format the elapsed time manually in the output log: https://github.com/lumol-org/lumol/blob/0f6efbd38b0bf132af2f912c0b233e5a8829bf02/src/bin/lumol.rs#L66-L87 This code could be replaced by using the [humantime](https://github.com/tailhook/humantime) crate instead.