Merge branch 'main' into vasp_simplify

.github/workflows/pytests.yml

@@ -42,7 +42,7 @@ jobs:
 
       - name: Install latest ASE from gitlab
         run: |
-          python3 -m pip install ase==3.23.0 
+          python3 -m pip install ase 
           echo -n "ASE VERSION "
           python3 -c "import ase; print(ase.__file__, ase.__version__)"
 

README.md

@@ -8,11 +8,11 @@ The main functions of Workflow is to efficiently parallelise operations over a s
 
 For examples and more information see [documentation](https://libatoms.github.io/workflow/)
 
-NOTE: because of the very large time intervals between official ASE releases, `wfl` is typically
-set up for (and tested against) the latest ASE gitlab repo `master` branch.  Recent changes
-that require this support include variable cell minimization using `FrechetCellFilter` and
-`Espresso` calculator configuration. See documentation link above for installation instructions.
+`wfl` and its dependendensies may be installed via `pip install wfl`. 
 
+NOTE: (as of 14 June 2024) `wfl` is only tested against the latest ASE pip release, currently v3.23.0. 
+For the time being, v3.22.1 is the mininum version listed as a (pip) prerequisite of `wfl`, because
+it at least mostly works, but it may not be fully compatible and is not actively tested.
 
 # Recent changes
 

docs/source/index.rst

@@ -21,21 +21,16 @@ Quick start that installs all of the mandatory dependencies:
 
 .. code-block:: sh
 
-	python3 -m pip install git+https://github.com/libAtoms/workflow
+	python3 -m pip install wfl
 
-.. warning::
+.. note::
 
-    `wfl` requires ASE, so `ase` is listed as a `pip` dependency,
-    and if not already installed, `pip install` will install the latest
-    `pypi` release.  However, because of the large delay in producing new
-    releases, the latest `pypi` version is often quite old, and `wfl`
-    has some functionality that requires a newer version.  To ensure
-    a sufficiently up-to-date version is available, before installing
-    `wfl` install the latest `ase` from gitlab, with a command such as
+    (as of 14 June 2024) `wfl` is only tested against the latest
+    ASE pip release, currently v3.23.0.  For the time being, v3.22.1 is
+    the mininum version listed as a (pip) prerequisite of `wfl`, because
+    it at least mostly works, but it may not be fully compatible and is
+    not actively tested.
 
-    .. code-block:: sh
-
-            python3 -m pip install git+https://gitlab.com/ase/ase
 
 ***************************************
 Repository

local_pytest.wst → tests/local_scripts/gelzinyte.workstation.sh

@@ -3,5 +3,5 @@
 export ASE_CONFIG_PATH=${HOME}/.config/ase/pytest.config.ini
 
 # Aims
-pytest -v -s -rxXs  tests/calculators/test_aims.py
+pytest -v -s -rxXs  ../calculators/test_aims.py
 

wfl/calculators/aims.py

@@ -3,7 +3,6 @@
 """
 
 import shlex
-import warnings
 
 from copy import deepcopy
 import numpy as np