Bump for ASE 3.23.0 (#2195)

Quantum-Accelerators · May 31, 2024 · 4b6cfb9 · 4b6cfb9
1 parent 47074e8
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Showing 7 changed files with 5 additions and 15 deletions.
diff --git 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
@@ -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
@@ -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
@@ -18,19 +18,13 @@ 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
 ```
 
 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
@@ -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
@@ -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
@@ -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