v0.0.2 - Bebop and Polaris-Ready Version
This version was tested on both Polaris (using CP2K) and Bebop (using Gaussian)
I'm using the release process to track what is happening with the project. We're not yet at a point where "major or minor versions" or milestones makes sense, but I'm doing enough that I wanted to provide a view for others to see which parts are seeing the most improvements.
What's Changed
- Remove buffer size as class attribute by @WardLT in #47
- Initial support for Gaussian by @WardLT in #48
- Make testing more stable by @WardLT in #51
- Add a "start" function to the applications by @WardLT in #50
- Add an example which uses Bebop by @WardLT in #52
- Use the GaussianOptimizer for optimizing structures by @WardLT in #54
- Add missing descriptors, test multiprocessing by @WardLT in #56
- Label calculation directories according to molecule, calculation by @WardLT in #58
- Add a caching capability to thinker by @WardLT in #61
- Add options and use proxies by @WardLT in #64
- Add support for running on Polaris by @WardLT in #73
- Refactor recipes by @WardLT in #74
Full Changelog: v0.0.1...v0.0.2