v0.9.1: The "about time" release
[0.9.1]
Summary
This release coincides with ASE 3.23.0! No more needing to install ASE from master
. The future is here!
Changelog
Changed
- No longer need to install
master
branch of ASE - Modified Espresso and ONETEP settings to support new ASE profile features
- Removed
nsteps
from theOptSchema
PRs
- Update
Optimizer.todict()
call in ASE opt schema by @Andrew-S-Rosen in #2177 - Clean up import checks by @Andrew-S-Rosen in #2179
- Minor cleanup by @Andrew-S-Rosen in #2180
- Minor cleanup of newtonnet TS recipe by @Andrew-S-Rosen in #2181
- Remove unnecessary fixtures by @Andrew-S-Rosen in #2182
- Bump shakenbreak from 3.3.1 to 3.3.3 by @dependabot in #2155
- Bump monty from 2024.5.15 to 2024.5.24 by @dependabot in #2183
- Bump parsl[monitoring] from 2024.5.20 to 2024.5.27 by @dependabot in #2186
- Bump redun from 0.17.0 to 0.19.5 by @dependabot in #2185
- Bump pydantic from 2.7.1 to 2.7.2 by @dependabot in #2187
- Fix
copy_files
support with Parsl by @Andrew-S-Rosen in #1942 - Fix Parsl imports in test suite by @Andrew-S-Rosen in #2189
- Use
command
inOrcaProfile
by @Andrew-S-Rosen in #2190 - Bump covalent from 0.234.1-rc.0 to 0.235.0rc0 by @dependabot in #2191
- Bump prefect[dask] from 2.19.2 to 2.19.3 by @dependabot in #2192
- Add support for new ASE profile format by @Andrew-S-Rosen in #2061
- Bump for ASE 3.23.0 by @Andrew-S-Rosen in #2195
Full Changelog: v0.9.0...v0.9.1