From 74730e5b9c12ff60efebeaf488475af9abb615fa Mon Sep 17 00:00:00 2001 From: "Andrew S. Rosen" Date: Thu, 4 Jan 2024 20:43:11 -0800 Subject: [PATCH] Update CHANGELOG.md --- CHANGELOG.md | 7 ++++++- 1 file changed, 6 insertions(+), 1 deletion(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 05ef6bb537..c05a8d8a78 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -8,16 +8,21 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/), ### Added -- Adds `quacc.recipes.espresso.core.relax_job` and `quacc.recipes.espresso.core.post_processing_job` +- Adds a new `ase_relax_job` for ORCA +- Adds a new `relax_job` and `post_processing_job` for Quantum Espresso - `quacc.wflow_tools.customizers.strip_decorator` and `quacc.wflow_tools.customizers.redecorate` are imported in the base `__init__.py` for easy user access +- The CLI now has *color* ### Changed +- The test suite's SCRATCH_DIR and RESULTS_DIR are now fixed to a given location +- The default Espresso preset has been changed to "sssp_1.3.0_pbe_efficiency" - To remove calculator defaults entirely, `quacc.Remove` is recommended in place of `None` - The `quacc.wflow_tools.customizers.strip_decorator` function is recommended instead of calling `.__wrapped__` ### Fixed +- Fixed Dask subflows that were calling `.compute()` - Fixed various bugs in the Espresso calculator and recipes ## [0.5.0]