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Andrew-S-Rosen committed Mar 12, 2024
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4 changes: 3 additions & 1 deletion CHANGELOG.md
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Expand Up @@ -4,19 +4,21 @@ All notable changes to this project will be documented in this file.

The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/), and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html).

## [0.6.11]
## [0.7.0]

### Added

- Added a `non_scf_job` for VASP

### Changed

- There are no more `os.chdir` calls to ensure thread safety
- Use `pymatgen.io.ase.MSONAtoms` to make MSONable `Atoms`
- Changed default NEDOS value from 5001 to 3001 for VASP static jobs (10x the default)

### Fixed

- Fixed multithreaded `@task` distribution with VASP and Q-Chem
- Fixed a bug where, with Prefect, the `State` would raise an indexing error when passing around deferred `dict` entries
- Fixed a bug when `job_parameters` and `job_decorators` are both passed to `customize_funcs()`
- Raise a `ValueError` when the user provides `SCRATCH_DIR` or `RESULTS_DIR` as a relative path
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2 changes: 1 addition & 1 deletion pyproject.toml
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Expand Up @@ -5,7 +5,7 @@ build-backend = "setuptools.build_meta"
[project]
name = "quacc"
description="A platform to enable high-throughput, database-driven quantum chemistry and computational materials science"
version = "0.6.11"
version = "0.7.0"
readme = "README.md"
license = { text = "BSD-3" }
authors = [{ name = "Andrew S. Rosen", email = "asrosen@princeton.edu" }]
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