From 9edf029579ee95ff0142ea446dcbb109f4dd04e1 Mon Sep 17 00:00:00 2001 From: Bas van Beek Date: Fri, 3 Dec 2021 14:33:50 +0100 Subject: [PATCH 1/4] TST: Use the PLAMS master branch for `pre-release` tests --- .github/workflows/pythonapp.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/.github/workflows/pythonapp.yml b/.github/workflows/pythonapp.yml index 38d44e2d..86abb09e 100644 --- a/.github/workflows/pythonapp.yml +++ b/.github/workflows/pythonapp.yml @@ -76,6 +76,7 @@ jobs: conda create -n test -c conda-forge python=${{ matrix.version }} rdkit nbsphinx jupyter pandoc source $CONDA/bin/activate test pip install --pre -e .[test] --upgrade --force-reinstall + pip install git+https://github.com/SCM-NV/PLAMS@master --upgrade ;; "no optional") conda create -n test -c conda-forge python=${{ matrix.version }} From e25bbd06a45d4e9b3d611a03a121878e3d064b2e Mon Sep 17 00:00:00 2001 From: Bas van Beek Date: Fri, 3 Dec 2021 14:34:37 +0100 Subject: [PATCH 2/4] DOC: Add a pypi badge --- README.rst | 2 ++ 1 file changed, 2 insertions(+) diff --git a/README.rst b/README.rst index 2a24c08e..c1cfd09b 100644 --- a/README.rst +++ b/README.rst @@ -8,6 +8,8 @@ :alt: Documentation Status .. image:: https://zenodo.org/badge/DOI/10.5281/zenodo.3274284.svg :target: https://doi.org/10.5281/zenodo.3274284 +.. image:: https://badge.fury.io/py/qmflows.svg + :target: https://badge.fury.io/py/qmflows .. image:: qmflows.png QMFlows From 3124d1d9498a349ffa2861ec446e68627b2f593c Mon Sep 17 00:00:00 2001 From: Bas van Beek Date: Fri, 3 Dec 2021 14:35:33 +0100 Subject: [PATCH 3/4] REL: Qmflows version bump: 0.11.0 -> 0.11.1 --- docs/conf.py | 2 +- src/qmflows/__version__.py | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/docs/conf.py b/docs/conf.py index 30962030..b6bf406d 100644 --- a/docs/conf.py +++ b/docs/conf.py @@ -70,7 +70,7 @@ # The short X.Y version. version = '0.11' # The full version, including alpha/beta/rc tags. -release = '0.11.0' +release = '0.11.1' # The language for content autogenerated by Sphinx. Refer to documentation # for a list of supported languages. diff --git a/src/qmflows/__version__.py b/src/qmflows/__version__.py index ba7b3498..43425460 100644 --- a/src/qmflows/__version__.py +++ b/src/qmflows/__version__.py @@ -1,3 +1,3 @@ """The QMFlows version.""" -__version__ = "0.11.0" +__version__ = "0.11.1" From 0cd2b6f635f08ca05543fb79189c3c867d843fb2 Mon Sep 17 00:00:00 2001 From: Bas van Beek Date: Fri, 3 Dec 2021 14:56:19 +0100 Subject: [PATCH 4/4] TST: Unify the `CP2K` and `slow` tests --- .github/workflows/pythonapp.yml | 22 ++++++++++++++-------- 1 file changed, 14 insertions(+), 8 deletions(-) diff --git a/.github/workflows/pythonapp.yml b/.github/workflows/pythonapp.yml index 86abb09e..bec35ecc 100644 --- a/.github/workflows/pythonapp.yml +++ b/.github/workflows/pythonapp.yml @@ -26,7 +26,10 @@ jobs: special: 'no optional' version: '3.10' - os: ubuntu-latest - special: 'slow' + special: 'CP2K 6.1' + version: '3.9' + - os: ubuntu-latest + special: 'CP2K 7.1' version: '3.9' - os: ubuntu-latest special: 'CP2K 8.2' @@ -44,15 +47,18 @@ jobs: if: matrix.os == 'ubuntu-latest' run: | case "${{ matrix.special }}" in - "CP2K 8.2") - git clone https://github.com/cp2k/cp2k + "CP2K 6.1"|"CP2K 7.1"|"CP2K 8.2") + VERSION_SHORT=$(echo "${{ matrix.special }}" | grep -P -o "CP2K \K([\.0-9]+)") + VERSION=v"$VERSION_SHORT".0 + + git clone https://github.com/cp2k/cp2k -q cd cp2k - git checkout tags/v8.2.0 + git -c advice.detachedHead=false checkout tags/$VERSION ln -s data /usr/share/cp2k - wget -nv https://github.com/cp2k/cp2k/releases/download/v8.2.0/cp2k-8.2-Linux-x86_64.ssmp - chmod u+rx cp2k-8.2-Linux-x86_64.ssmp - mv cp2k-8.2-Linux-x86_64.ssmp /usr/local/bin/cp2k.popt + wget -nv https://github.com/cp2k/cp2k/releases/download/$VERSION/cp2k-$VERSION_SHORT-Linux-x86_64.ssmp -O cp2k.ssmp + chmod u+rx cp2k.ssmp + mv cp2k.ssmp /usr/local/bin/cp2k.popt ;; *) sudo apt install cp2k ;; @@ -107,7 +113,7 @@ jobs: case "${{ matrix.special }}" in "no optional") pytest -m 'not (slow or long)' test ;; - "slow"|"CP2K 8.2") + "CP2K 6.1"|"CP2K 7.1"|"CP2K 8.2") pytest -m '(slow or long)' ;; *) pytest -m 'not (slow or long)' ;;