Prepare v0.4.0 release (#40)

* make release.yml more consistent Signed-off-by: Marcel Müller <[email protected]> * prepare release to v0.4.0 Signed-off-by: Marcel Müller <[email protected]> --------- Signed-off-by: Marcel Müller <[email protected]>
grimme-lab · Sep 19, 2024 · 03830e2 · 03830e2
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diff --git 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
@@ -13,19 +13,27 @@ 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<n>-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`
 - Check for consistency of the `min_num_atoms` and `max_num_atoms` constraint
 - Similar to the `<basename>.CHRG` file, also a `<basename>.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
@@ -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",