v2.0.0 represents a complete rewrite of Pynta. The rewritten Pynta uses ACAT for site detection, FireWorks for job management and implements it's own algorithms for generating initial guess structures for adsorbates, gas phase species and transition states. This Pynta can handle arbitrary reactions, gas phase species and monodentate and bidentate chemisorbed species on metal surfaces.
What's Changed
- Merge Rewritten Pynta by @mjohnson541 in #12
- General Fixes Particularly for Slab Generation by @mjohnson541 in #14
- Non-queue operational fixes and Enable use of XTB by @mjohnson541 in #15
- Testing by @mjohnson541 in #13
- Update Documentation by @mjohnson541 in #17
- properly update docs by @mjohnson541 in #18
- Postprocessing by @mjohnson541 in #20
- Enable Arbitrary Layer Freezing by @mjohnson541 in #23
- Enable computation of reaction thermochemistry by @mjohnson541 in #26
- Conda Build FIles by @mjohnson541 in #25
- Fix bug in reactant and product energy calculations by @mjohnson541 in #27
New Contributors
- @mjohnson541 made their first contribution in #12
Full Changelog: v1.1.1...v2.0.0
Contributors
mjohnson541