diff --git a/.github/workflows/pytests.yml b/.github/workflows/pytests.yml index 963791ec..8b768da3 100644 --- a/.github/workflows/pytests.yml +++ b/.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__)" diff --git a/README.md b/README.md index d13d5ba0..43341f57 100644 --- a/README.md +++ b/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 diff --git a/docs/source/index.rst b/docs/source/index.rst index fad2e397..7839db96 100644 --- a/docs/source/index.rst +++ b/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 diff --git a/complete_pytest.tin b/tests/local_scripts/complete_pytest.tin similarity index 100% rename from complete_pytest.tin rename to tests/local_scripts/complete_pytest.tin diff --git a/local_pytest.wst b/tests/local_scripts/gelzinyte.workstation.sh similarity index 61% rename from local_pytest.wst rename to tests/local_scripts/gelzinyte.workstation.sh index 84bc5d63..44ece984 100755 --- a/local_pytest.wst +++ b/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 diff --git a/wfl/calculators/aims.py b/wfl/calculators/aims.py index 9804d064..2088fb96 100644 --- a/wfl/calculators/aims.py +++ b/wfl/calculators/aims.py @@ -3,7 +3,6 @@ """ import shlex -import warnings from copy import deepcopy import numpy as np