v0.1.2

What's Changed

• Fix dockerbuild errors by @delalamo in #24
• Fix pip errors in docker build github actions (again) by @delalamo in #25
• Fix energy breakdown simulation by creating new integrator by @delalamo in #29

Full Changelog: v0.1.1...v0.1.2

v0.1.1

What's Changed

• Fix publish workflow by @delalamo in #5
• Add CIF/mmCIF file format support by @delalamo in #6
• Update README with pip install instructions by @delalamo in #7
• Add Docker support with GitHub Container Registry publishing by @delalamo in #8
• Remove non-existent download-ligandmpnn-weights command from README by @delalamo in #9
• Add chain gap detection to prevent artificial gap closure during mini… by @delalamo in #10
• Add idealize pre-processing option by @delalamo in #14
• Add comprehensive dependency verification to Docker build by @delalamo in #18
• Change default logging to warnings/errors only by @delalamo in #19
• Fix LigandMPNN weights downloading by @briney in #22

New Contributors

• @briney made their first contribution in #22

Full Changelog: v0.1.0...v0.1.1

v0.1.0

Initial release