Guillaume Fraux
Guillaume Fraux
Because we use TOML as format for the input, the user can add keys that are not used by the input system now: ```toml [input] version = 1 [global] cutoff...
More usefull potentials should be added. I know about theses: - [x] Morse potential - [x] Buckingham potential - [ ] Cosine series Are there any others?
Follow-up of https://github.com/lumol-org/lumol/pull/130#issuecomment-290916546. We have three propositions: 1. Rename `Array2` to `UnsafeArray2` and `Array3` to `UnsafeArray3`, but keep the indexing 'safe'. 2. Remove the unchecked access with `Index`, and use...
Universe properties (`Forces`, `KineticEnergy`, ...) can be expensive to compute. It would be nice to cache them. But there are two difficult things in CS: naming and cache invalidation. Because...
If the simulation crashes, or to restart a simulation for more steps, a restart file is needed. It should be some private binary format, but with compatibility between multiple versions...
Anisotropic barostat like [`AnisoBenrendsenBarostat`](https://github.com/lumol-org/lumol/blob/0c83518814ccae862dc810023e49ff614049d831/src/core/src/sim/md/integrators.rs#L218) can be constructed with either an isotropic (hydrostatic) pressure, or a full stress matrix. We only expose the first way in the input, also having the...
The `EnergyCache` supports `move_all_rigid_molecules_cost`, but `GlobalCache` does not. We should add this function to `GlobalCache`, and implement it accordingly.
The API documentation is complete, but lacks examples. Most of the function could get some examples. - [x] energy module; - [ ] sim module; - [ ] sys module;...
Rust code should be cross-platform, but it is better to be sure. - [ ] For Windows using Appveyor - [x] For OS X using Travis It can also help...
In Monte-Carlo simulations, when working with a fixed framework a nice way to compute the energy is to pre-compute the potential (electrostatic or non-bonded) on a grid, and then interpolate...