Skip to content

Release 2.0.0a2#30

Merged
PonyLianna merged 21 commits intoreleasefrom
development
Mar 5, 2026
Merged

Release 2.0.0a2#30
PonyLianna merged 21 commits intoreleasefrom
development

Conversation

@PonyLianna
Copy link
Copy Markdown
Owner

I fucked up the versioning logic but whatever :P

Added dynamic configuration support as well as Providers to make it more dynamic and funny to use.
Support of rdkit for SMILES conversion
Updated CLI to make a support for SMILES (clunky code but works)

Tests as well.

dependabot bot and others added 21 commits March 2, 2026 13:21
Bumps [python-dotenv](https://github.com/theskumar/python-dotenv) from 1.2.1 to 1.2.2.
- [Release notes](https://github.com/theskumar/python-dotenv/releases)
- [Changelog](https://github.com/theskumar/python-dotenv/blob/main/CHANGELOG.md)
- [Commits](theskumar/python-dotenv@v1.2.1...v1.2.2)

---
updated-dependencies:
- dependency-name: python-dotenv
  dependency-version: 1.2.2
  dependency-type: direct:production
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
….2.2

build(deps): bump python-dotenv from 1.2.1 to 1.2.2
Updated badge links and removed old badge HTML.
QEPest -> added initialise config
config/test_change_configs, public_api/test_change_configs
test_norm -> test_normalisation
json_provider without path on load
Added support for SMILES via rdkit
Let it be.

CLI --smiles flag
QEPestInput.from_smiles()
ConfigurationProvider (JSONConfigProvider, DefaultConfigProvider)
Tests to check all stuff above
@PonyLianna PonyLianna merged commit 8937db4 into release Mar 5, 2026
6 checks passed
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

None yet

Projects

None yet

Development

Successfully merging this pull request may close these issues.

1 participant