From 4b6cfb98249969db4d9d872a94283a6b5bc07f1a Mon Sep 17 00:00:00 2001 From: "Andrew S. Rosen" Date: Fri, 31 May 2024 13:47:00 -0700 Subject: [PATCH] Bump for ASE 3.23.0 (#2195) --- .github/workflows/docs.yaml | 2 +- .github/workflows/release.yaml | 1 - CHANGELOG.md | 2 ++ docs/install/install.md | 6 ------ docs/user/wflow_engine/executors.md | 5 ----- pyproject.toml | 2 +- tests/requirements.txt | 2 +- 7 files changed, 5 insertions(+), 15 deletions(-) diff --git a/.github/workflows/docs.yaml b/.github/workflows/docs.yaml index f25ffcd8f9..eb257384a5 100644 --- a/.github/workflows/docs.yaml +++ b/.github/workflows/docs.yaml @@ -29,7 +29,7 @@ jobs: - name: Install pip packages run: | pip install uv - uv pip install --system "ase @ https://gitlab.com/ase/ase/-/archive/master/ase-master.zip" "quacc[docs] @ ." + uv pip install --system "quacc[docs] @ ." - name: Build docs run: | diff --git a/.github/workflows/release.yaml b/.github/workflows/release.yaml index 903acc491b..8ed05171a7 100644 --- a/.github/workflows/release.yaml +++ b/.github/workflows/release.yaml @@ -19,7 +19,6 @@ jobs: - name: Install dependencies run: | python -m pip install build - pip install --force-reinstall --no-deps https://gitlab.com/ase/ase/-/archive/master/ase-master.zip pip install . - name: Build sdist diff --git a/CHANGELOG.md b/CHANGELOG.md index fca39574ba..e2a1ed017d 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -8,9 +8,11 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/), ### Changed +- No longer need to install `master` branch of ASE - Modified Espresso and ONETEP settings to support new ASE profile features - Removed `nsteps` from the `OptSchema` + ## [0.9.0] ### Added diff --git a/docs/install/install.md b/docs/install/install.md index 356a00ea03..f44f96dc61 100644 --- a/docs/install/install.md +++ b/docs/install/install.md @@ -18,9 +18,6 @@ In your newly activated conda environment, run the following commands to install For the latest PyPI release: ```bash -# Install development version of ASE -pip install --force-reinstall --no-deps "ase @ https://gitlab.com/ase/ase/-/archive/master/ase-master.zip" - # Install quacc pip install quacc ``` @@ -28,9 +25,6 @@ pip install quacc For the development version: ```bash -# Install development version of ASE -pip install --force-reinstall --no-deps "ase @ https://gitlab.com/ase/ase/-/archive/master/ase-master.zip" - # Install development version of quacc pip install git+https://github.com/quantum-accelerators/quacc.git ``` diff --git a/docs/user/wflow_engine/executors.md b/docs/user/wflow_engine/executors.md index 6d2129269a..dd2a4dcba8 100644 --- a/docs/user/wflow_engine/executors.md +++ b/docs/user/wflow_engine/executors.md @@ -91,7 +91,6 @@ If you haven't done so already: On both the local and remote machines: ```bash - pip install --force-reinstall --no-deps https://gitlab.com/ase/ase/-/archive/master/ase-master.zip pip install quacc[covalent] quacc set WORKFLOW_ENGINE covalent && quacc set CREATE_UNIQUE_DIR false # (1)! ``` @@ -118,7 +117,6 @@ If you haven't done so already: On the remote machine: ```bash - pip install --force-reinstall --no-deps https://gitlab.com/ase/ase/-/archive/master/ase-master.zip pip install quacc[dask] quacc set WORKFLOW_ENGINE dask ``` @@ -132,7 +130,6 @@ If you haven't done so already: On the remote machine: ```bash - pip install --force-reinstall --no-deps https://gitlab.com/ase/ase/-/archive/master/ase-master.zip pip install quacc[parsl] quacc set WORKFLOW_ENGINE parsl ``` @@ -142,7 +139,6 @@ If you haven't done so already: On the remote machine: ```bash - pip install --force-reinstall --no-deps https://gitlab.com/ase/ase/-/archive/master/ase-master.zip pip install quacc[prefect] quacc set WORKFLOW_ENGINE prefect ``` @@ -162,7 +158,6 @@ If you haven't done so already: On both the local and remote machines: ```bash - pip install --force-reinstall --no-deps https://gitlab.com/ase/ase/-/archive/master/ase-master.zip pip install quacc[jobflow] quacc set WORKFLOW_ENGINE jobflow && quacc set CREATE_UNIQUE_DIR false # (1)! ``` diff --git a/pyproject.toml b/pyproject.toml index 714a1b8d8f..ee57e4de50 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -27,7 +27,7 @@ classifiers = [ ] requires-python = ">=3.9" dependencies = [ - "ase>=3.23.0b1", # for Atoms object and calculators + "ase>=3.23.0", # for Atoms object and calculators "cclib>=1.8", # for I/O parsing of molecular DFT codes "custodian>=2024.3.12", # for automated error corrections "emmet-core>=0.80.0", # for pre-made schemas diff --git a/tests/requirements.txt b/tests/requirements.txt index e112859320..42209bd5ee 100644 --- a/tests/requirements.txt +++ b/tests/requirements.txt @@ -1,4 +1,4 @@ -ase @ https://gitlab.com/ase/ase/-/archive/master/ase-master.zip +ase==3.23.0 cclib==1.8.1 custodian==2024.4.18 emmet-core==0.83.6