From 48125600a5433eb1fd378d621f65f1584e783d2c Mon Sep 17 00:00:00 2001 From: Joe Greener Date: Sun, 30 Jan 2022 17:57:26 +0000 Subject: [PATCH] news entry, bump version --- NEWS.md | 16 ++++++++++++++++ Project.toml | 2 +- 2 files changed, 17 insertions(+), 1 deletion(-) diff --git a/NEWS.md b/NEWS.md index 8bef24a9..91b0b935 100644 --- a/NEWS.md +++ b/NEWS.md @@ -1,5 +1,21 @@ # Molly.jl release notes +## v0.7.0 - Jan 2022 + +- The `force` and `potential_energy` functions for general interactions now take the vector between atom i and atom j as an argument in order to save on computation. +- Differentiable simulations are made faster and more memory-efficient. +- The AtomsBase.jl interface is updated to v0.2 of AtomsBase.jl. +- `extract_parameters` and `inject_gradients` are added to assist in taking gradients through simulations. +- `bond_angle` and `torsion_angle` are added. +- `random_velocities` is added. +- A `solute` field is added to `Atom` allowing solute-solvent weighting in interactions. This is added to the `LennardJones` interaction. +- A `proper` field is added to `PeriodicTorsion`. +- The float type is added as a type parameter to `System`. `float_type` and `is_gpu_diff_safe` are added to access the type parameters of a `System`. +- A `types` field is added to types such as `InteractionList2Atoms` to record interaction types. +- `find_neighbors` can now be given just the system as an argument. +- Visualisation is updated to use GLMakie.jl v0.5. +- Bugs in velocity generation and temperature calculation with no units are fixed. + ## v0.6.0 - Jan 2022 - Differentiable simulation works with Zygote reverse and forward mode AD on both CPU and GPU. General and specific interactions are supported along with neighbor lists. It does not currently work with units, user-defined types and some components of the package. diff --git a/Project.toml b/Project.toml index cd009da8..766b377f 100644 --- a/Project.toml +++ b/Project.toml @@ -1,7 +1,7 @@ name = "Molly" uuid = "aa0f7f06-fcc0-5ec4-a7f3-a573f33f9c4c" authors = ["Joe G Greener "] -version = "0.6.0" +version = "0.7.0" [deps] AtomsBase = "a963bdd2-2df7-4f54-a1ee-49d51e6be12a"