v0.6.10
[0.6.10]
Fixed
- Fixed pickle-ability of the schemas
- Fixed multithreaded
@task
distribution with GULP, Espresso, and common phonon flow recipes - Fixed concurrency issues with VASP/Q-Chem due to refactoring
Removed
- Removed the
quacc.schemas.atoms._quacc_sanitize
function
What's Changed
- Make ESPRESSO compatible with chdir: False by @tomdemeyere in #1822
- ESPRESSO: fix failing dask tests when CHDIR: False by @tomdemeyere in #1825
- Bump sella by @Andrew-S-Rosen in #1827
- Fix pickle serializability by @Andrew-S-Rosen in #1828
- Get rid of
_quacc_sanitize
function by @Andrew-S-Rosen in #1829 - Refactor NewtonNet vibthermo by @Andrew-S-Rosen in #1830
- Refactor schemas by @Andrew-S-Rosen in #1831
- Refactor phonopy schema by @Andrew-S-Rosen in #1832
- Bump emmet-core from 0.78.6 to 0.78.7 by @dependabot in #1836
- Update Covalent docs by @Andrew-S-Rosen in #1839
- Fix
self
assignment for command in VASP calculator by @Andrew-S-Rosen in #1842 - Add script support for custodian by @Andrew-S-Rosen in #1846
- Remove unnecessary test by @Andrew-S-Rosen in #1847
- Revert custodian subprocess in Q-Chem by @Andrew-S-Rosen in #1844
- Fix Q-Chem mocking for multithreading by @Andrew-S-Rosen in #1848
- Fix multithreading support in qchem by @Andrew-S-Rosen in #1849
- Revert custodian subprocess in VASP by @Andrew-S-Rosen in #1843
- Streamline the documentation by @Andrew-S-Rosen in #1841
- Add Dask details to executor documentation by @Andrew-S-Rosen in #1853
- Add Prefect documentation by @Andrew-S-Rosen in #1854
Full Changelog: v0.6.9...v0.6.10