v22.05.0b0
·
131 commits
to main
since this release
What's Changed
- Fix/bands kpoints by @unkcpz in #93
- Fix npool=1 for atomic scf of cohesive energy evaluation by @unkcpz in #98
- Cif renew of typical set by @unkcpz in #99
- Drop running delta on unaries for lanthanides by @unkcpz in #100
- In residual volume evaluation the b0 unit need to be GPa by @unkcpz in #102
- Correct absulute unit of cohesive energy convergence output by @unkcpz in #103
- Using typical configurations all for convergence by @unkcpz in #105
- propagate birch manaurghan fit failed status to eos by @unkcpz in #107
- caching workflow: refactoring the _base logic and inputs parameters format by @unkcpz in #109
- Rename protocol name theos to acwf by @unkcpz in #113
- cleanup logger level and remove terminated clean for for evaluate workflow by @unkcpz in #114
- Ph calculation sure the remote path is there by @unkcpz in #115
- Add ref_check cutoff control protocol for 200vs300 calculation by @unkcpz in #118
- nitrides for delta measure of lanthanides by @unkcpz in #121
- First wfc cutoff test with fix dual by @unkcpz in #122
- Able to set wavefunction cutoff and skip to rho test only by @unkcpz in #123
- ♻️ Refactoring: using expose inputs to simplify all workflows by @unkcpz in #125
- Set dual depend on elements and confs in delta and bands measure by @unkcpz in #127
Full Changelog: v22.04.0a0...v22.05.0b0