lubbersnick
released this
29 Jan 22:04
·
55 commits
to development
since this release
Updating to version 0.0.3 . Please note that the minimum python version has been updated to 3.9
What's Changed
- mliap interface works with hipnn-coulomb architecture by @sakibmatin in #38
- Interface fix by @bnebgen-LANL in #44
- add example of how to use pair finding in isolation by @lubbersnick in #40
- Allow variable stepping APIs for different optimizers by @lubbersnick in #39
- convert fitting of e0 to take place in float64 by @lubbersnick in #46
- add example for finding close contacts by @lubbersnick in #47
- Lammps null fix by @bnebgen-LANL in #48
- Nodes, docs, and an example for excited states by @tautomer in #42
- Allow ASE dbs with not all same entries. by @mgt16-LANL in #49
- Add fuzzy histogram, pair-finder memory, and KD Tree pair-finder nodes; fix bugs by @EShinkle1 in #50
- Added feature for saving checkpoint every certain epochs by @peterli3819 in #51
- Fix vecmag class from earlier modification by @bnebgen-LANL in #52
- Add MultiGradient node and implement minor improvements and bug fixes for KDTree and Memory nodes by @EShinkle1 in #53
- For updating to python 3.9 by @lubbersnick in #56
Full Changelog: hippynn-0.0.2a2...hippynn-0.0.3