diff --git a/CHANGES.rst b/CHANGES.rst index 21e8c3e..0208b08 100644 --- a/CHANGES.rst +++ b/CHANGES.rst @@ -4,6 +4,17 @@ Changelog ========= +Version 2.1.0 +------------- + +Released on 2021-05-27. + +- Add Krack-Köster radial grid (`radial_grid_kk`). +- Rename `radial_grid` to `radial_grid_lmg`. +- Make it possible to evaluate LMG grid by basis set name + (`radial_grid_lmg_bse`). + + Version 2.0.2 ------------- diff --git a/Cargo.lock b/Cargo.lock index 7e16df7..611ab9c 100644 --- a/Cargo.lock +++ b/Cargo.lock @@ -652,7 +652,7 @@ dependencies = [ [[package]] name = "numgrid" -version = "2.0.2" +version = "2.1.0" dependencies = [ "pyo3", "rand 0.8.0", diff --git a/Cargo.toml b/Cargo.toml index 696d105..f67c496 100644 --- a/Cargo.toml +++ b/Cargo.toml @@ -1,6 +1,6 @@ [package] name = "numgrid" -version = "2.0.2" +version = "2.1.0" authors = ["Radovan Bast "] description = "Numerical integration grid for molecules." license = "MPL-2.0" diff --git a/README.rst b/README.rst index 45cbb21..724f65f 100644 --- a/README.rst +++ b/README.rst @@ -73,7 +73,7 @@ author(s):: month = {1}, year = {2021}, publisher = {Zenodo}, - version = {v2.0.2}, + version = {v2.1.0}, doi = {10.5281/zenodo.1470276}, url = {https://doi.org/10.5281/zenodo.1470276} } @@ -322,6 +322,7 @@ Radial grid =========== Two choices are available: + - Lindh-Malmqvist-Gagliardi (https://dx.doi.org/10.1007/s002140100263) - Krack-Köster (https://doi.org/10.1063/1.475719)