From be00e49d53952adf6027d9243c11954ace67d923 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Marcel=20M=C3=BCller?= Date: Mon, 16 Dec 2024 12:37:15 +0100 Subject: [PATCH] dump version to v0.5.0 MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit Signed-off-by: Marcel Müller --- CHANGELOG.md | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 4ac4cf3..d30bcdb 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -5,6 +5,8 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/), and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html). ## [Unreleased] + +## [0.5.0] - 2024-12-16 ### Changed - vdW radii scaling parameter can now be adjusted via `mindlessgen.toml` or CLI - check_distance function now checks based on the sum of the van der Waals radii and a scaling factor acessible via `mindlessgen.toml` or CLI @@ -26,7 +28,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - legacy pseudo random number generation removed and replaced by `np.random.default_rng()` for avoiding interference with other packages ### Added -- support for the novel "g-xTB" method (working title: GP3-xTB) +- support for the novel "g-xTB" method (previous working title: GP3-xTB) - function which contracts the coordinates after the initial generation - function which is able to printout the xyz coordinates to the terminal similar to the `.xyz` layout - elements 87 to 103 are accessible via the element composition. If `xtb` is the engine, the elements will be replaced by their lighter homologues.