Guillaume Fraux

This is a three-part bullet point issue: - [ ] Add cache function to get the cost of adding a molecule; - [ ] Add cache function to get the...

Specify molecules names in the input file

7

This is an user interface improvement proposed by @g-bauer. The idea is to specify molecules in a section of the input, and then use the molecules by names while specifying...

Benchmarking Lumol

24

We need two kind of benchmarks: - regression benchmarks check the speed of a given algorithm; - comparison benchmark check the speed of a given simulation for comparison with other...

Thermodynamic ensembles in input files

6

Here is an idea that I had about the input files. Currently, the input system is quite complex and the user need to choose a lot of parameters. This is...

Like in ``` yaml pairs: - atoms: [*, *] type: Null ```

Get properties for a subgroup of atoms

2

Users should be able to get some property for a subgroup of particles: a molecule, all waters, all oxygens, ... EDIT: removed code example, it made no sense.

Regularly run the benchmarks

2

The regression benchmarks (defined in #62) should run for each new commit in master, and a report of the run time should be available (maybe as a graph). I think...

For now, the code is plain old serial, and does not exploit the possibilities offered by Rust. We should discuss about how to make this code parallel. I believe the...

As defined in NIST reference data for LJ potential: https://www.nist.gov/mml/csd/chemical-informatics-research-group/lennard-jones-fluid-reference-calculations And add corresponding tests in the NIST tests.

Implement Hybrid Monte-Carlo

2

This is easy: just use the functionalities around to build the hybrid move