From 93923153b06ba3bf620844051614b415f837ce52 Mon Sep 17 00:00:00 2001 From: Radovan Bast Date: Wed, 31 Jul 2024 20:41:06 +0200 Subject: [PATCH] convert CHANGES.rst to CHANGES.md --- CHANGES.rst => CHANGES.md | 44 +++++++++++++-------------------------- README.rst | 2 +- 2 files changed, 15 insertions(+), 31 deletions(-) rename CHANGES.rst => CHANGES.md (81%) diff --git a/CHANGES.rst b/CHANGES.md similarity index 81% rename from CHANGES.rst rename to CHANGES.md index 0208b08..4bab536 100644 --- a/CHANGES.rst +++ b/CHANGES.md @@ -1,11 +1,7 @@ +# Changelog -Changelog -========= - - -Version 2.1.0 -------------- +## Version 2.1.0 Released on 2021-05-27. @@ -15,8 +11,7 @@ Released on 2021-05-27. (`radial_grid_lmg_bse`). -Version 2.0.2 -------------- +## Version 2.0.2 Released on 2021-05-23. @@ -24,8 +19,7 @@ Released on 2021-05-23. - Improve package metadata. -Version 2.0.1 -------------- +## Version 2.0.1 Released on 2021-01-04. @@ -33,8 +27,7 @@ Released on 2021-01-04. - Export also __version__. -Version 2.0.0 -------------- +## Version 2.0.0 Released on 2021-01-03. @@ -55,16 +48,14 @@ The API changed for easier maintenance and simpler use: `__). -Version 1.1.2 -------------- +## Version 1.1.2 Released on 2020-08-14. - Unpin version dependencies for Numpy and CFFI. -Version 1.1.1 -------------- +## Version 1.1.1 Released on 2020-04-09. @@ -72,8 +63,7 @@ Released on 2020-04-09. - Add .zenodo.json. -Version 1.1.0 -------------- +## Version 1.1.0 Released on 2019-05-03. @@ -84,14 +74,12 @@ Released on 2019-05-03. (this uses https://github.com/MolSSI-BSE/basis_set_exchange). -Version 1.0.2 -------------- +## Version 1.0.2 Released on 2018-10-24. -Grid memory management is now client-side -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +### Grid memory management is now client-side This was done to simplify memory management and avoid memory leaks and strange effects. The client can now query the number of grid points @@ -100,29 +88,25 @@ is not a problem in practice. For the Python interface this is not a problem at all since it takes care of that. -Compute one center at a time -~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +### Compute one center at a time Motivation was to simplify code and to make it possible to pre-compute a grid for a certain atom/basis type. This also means that the code can be optimized and parallelized on the client side. -Full basis set does not need to be provided -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +### Full basis set does not need to be provided Great simplification. All that is needed now is the steepest exponent and a set of smallest exponents for each angular momentum. -Separate arrays for x, y, z, and weights -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +### Separate arrays for x, y, z, and weights They can be recombined on the client side but it makes it easier to understand how the grid information is stored in memory. -Version 0.5.0 -------------- +## Version 0.5.0 Released on 2016-12-26. diff --git a/README.rst b/README.rst index 724f65f..8c2bf11 100644 --- a/README.rst +++ b/README.rst @@ -7,7 +7,7 @@ .. image:: https://zenodo.org/badge/DOI/10.5281/zenodo.1470276.svg :target: https://doi.org/10.5281/zenodo.1470276 -- `Changelog `__ +- `Changelog `__ - Licensed under `MPL v2.0 `__ (except John Burkardt’s Lebedev code which is redistributed under LGPL v3.0)