Aims profile update

.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

@@ -8,10 +8,12 @@ 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` its dependendensies may be installed vi `pip install wfl`. 
+
+NOTE: `wfl` is only tested against the latest ASE pip release, currently v3.23. 
+For the time being, ASEv3.22 is allowed with the most recent branch of `wfl`, hoewever,
+not fully supported (e.g. the correct file-based calculator keywords must be specified
+by the user). 
 
 
 # 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
+	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
 
-    .. code-block:: sh
+    `wfl` is only tested against the latest ASE pip release, currently v3.23.
+    For the time being, ASEv3.22 is allowed with the most recent branch of `wfl`, hoewever,
+    not fully supported (e.g. the correct file-based calculator keywords must be specified
+    by the user).
 
-            python3 -m pip install git+https://gitlab.com/ase/ase
 
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