From 03830e2225b373ae03fab47383778d9d312f355f Mon Sep 17 00:00:00 2001 From: Marcel Mueller Date: Thu, 19 Sep 2024 16:03:00 +0200 Subject: [PATCH] Prepare `v0.4.0` release (#40) MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit * make release.yml more consistent Signed-off-by: Marcel Müller * prepare release to v0.4.0 Signed-off-by: Marcel Müller --------- Signed-off-by: Marcel Müller --- CHANGELOG.md | 12 ++++++++++-- pyproject.toml | 5 +++++ 2 files changed, 15 insertions(+), 2 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 519320c..016a252 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -4,7 +4,7 @@ All notable changes to this project will be documented in this file. 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] +## [0.4.0] - 2024-09-19 ### Changed - Default file name of `.xyz` file contains prefix `mlm_` - Comment line of `.xyz` file contains the total charge and number of unpaired electrons @@ -13,12 +13,19 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - Adapted generation of number of unpaired electrons; thereby, support for Ln's - Shifted group / element sorting definitions to miscellaneous - `xyz` files are written on the fly, and not post-generation -- `forbidden_elements` and `element_composition` influences hydrogen and organic element addition - GFN-xTB level can now be set +- `mindless.molecules` file is written continuously during generation + +### Fixed +- `test_iterative_optimization` more deterministic +- wrong atom range check in for the isomerization mode ([#21](https://github.com/grimme-lab/MindlessGen/pull/21)) +- `forbidden_elements` and `element_composition` influences hydrogen and organic element addition +- more realistic default `mindlessgen.toml` entries ### Added - Optimization via DFT in the post-processing step - Detailed input of ORCA settings (functional, basis, grid size, SCF cycles, ...) possible +- `min_num_atoms` and `max_num_atoms` consistency check - Maximum number of optimization cycles are an argument for the `QMMethod.optimize` base function - Debug option for the refinement and post-processing step specifically - Return type for `single_molecule_generator` @@ -26,6 +33,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - Similar to the `.CHRG` file, also a `.UHF` is printed - HOMO-LUMO gap check within the refinement step and corresponding Config option called "refine_hlgap" - `GeneralConfig` switch for writing `xyz` files +- `PyPi` and `TestPyPi` upload of releases (new workflow) ## [0.3.0] - 2024-08-20 ### Breaking Changes diff --git a/pyproject.toml b/pyproject.toml index 6e32af0..92d6f76 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -23,6 +23,11 @@ classifiers = [ dependencies = ["numpy", "networkx", "toml"] dynamic = ["version"] +[project.urls] +GitHub = "https://github.com/grimme-lab/MindlessGen" +Changelog = "https://github.com/grimme-lab/MindlessGen/blob/main/CHANGELOG.md" +Issues = "https://github.com/grimme-lab/MindlessGen/issues" + [project.optional-dependencies] dev = [ "ruff==0.5.7",