From d868320660fd105e5e80dfc9bdeed8dd0d8fc687 Mon Sep 17 00:00:00 2001 From: Christopher Woods Date: Fri, 14 Apr 2023 09:41:59 +0100 Subject: [PATCH] Changes needed for the 2023.2.2 release --- .github/workflows/main.yaml | 4 ++-- actions/upload_package.py | 25 +++++++++++++++++-------- doc/source/changelog.rst | 22 ++++++++++++++++++---- version.txt | 2 +- 4 files changed, 38 insertions(+), 15 deletions(-) diff --git a/.github/workflows/main.yaml b/.github/workflows/main.yaml index 043ef53b9..0fa4b493a 100644 --- a/.github/workflows/main.yaml +++ b/.github/workflows/main.yaml @@ -70,8 +70,8 @@ jobs: run: conda mambabuild -c conda-forge -c openbiosim/label/dev ${{ github.workspace }}/sire/recipes/sire # - name: Upload Conda package - # maybe add logic here to tag the packages as 'main'? - run: python ${{ github.workspace }}/sire/actions/upload_package.py + # upload to the 'test' channel + run: python ${{ github.workspace }}/sire/actions/upload_package.py test env: SRC_DIR: ${{ github.workspace }}/sire ANACONDA_TOKEN: ${{ secrets.ANACONDA_TOKEN }} diff --git a/actions/upload_package.py b/actions/upload_package.py index 3984e8143..bf80f1415 100644 --- a/actions/upload_package.py +++ b/actions/upload_package.py @@ -4,11 +4,17 @@ script = os.path.abspath(sys.argv[0]) +try: + channel = sys.argv[1] +except: + channel = "dev" + # go up one directories to get the source directory # (this script is in Sire/actions/) srcdir = os.path.dirname(os.path.dirname(script)) print(f"sire source is in {srcdir}\n") +print(f"upload channel is {channel}\n") # Get the anaconda token to authorise uploads if "ANACONDA_TOKEN" in os.environ: @@ -50,14 +56,17 @@ def run_cmd(cmd): tag = run_cmd(f"git --git-dir={gitdir} --work-tree={srcdir} tag --contains") -# If the tag is not empty, then set the label to main (this is a release) -if tag is not None and tag.lstrip().rstrip() != "": - print(f"\nTag {tag} is set. This is a 'main' release.") - label = "--label main --label dev" -else: - # this is a development release - print("\nNo tag is set. This is a 'devel' release.") - label = "--label dev" +# The channel has been specified as an extra argument +# This will either be 'test' for main releases, or +# 'dev' for dev releases (the default) +channel = channel.lstrip().rstrip().replace(" ","_").lower() + +if len(channel) == 0: + channel = "dev" + +print(f"\nUploading to the '{channel}' channel") + +label = f"--label {channel}" # Upload the packages to the openbiosim channel on Anaconda Cloud. cmd = f"anaconda --token {conda_token} upload --user openbiosim {label} --force {packages}" diff --git a/doc/source/changelog.rst b/doc/source/changelog.rst index be108c6f9..16c1f9bba 100644 --- a/doc/source/changelog.rst +++ b/doc/source/changelog.rst @@ -12,17 +12,31 @@ Development was migrated into the `OpenBioSim `__ organisation on `GitHub `__. +`2023.2.2 `__ - April 2023 +------------------------------------------------------------------------------------------ + +* Fixed random crashes when loading Amber PRMTOP files when parallelisation + was enabled. `PR 45 - fix_44 `__ + +* Fixed failure to read an Amber PRMTOP file when no atom names or residues names + are set. `PR 43 - fix_42 `__ + +* Edited GitHub Actions workflow so that builds of ``devel`` automatically + upload to the ``dev`` channel, while builds of ``main`` automatically + upload to the ``test`` channel (for testing before being re-labelled + to the ``main`` channel) + `2023.2.1 `__ - April 2023 ------------------------------------------------------------------------------------------ -* Added in ``openmmtools`` as a host requirement. This allows it to be installed in the +* Added in ``openmmtools`` as a host requirement. This allows it to be installed in the same environment as :mod:`sire`. Note that this changes the dependencies of :mod:`sire` to use an older version of ``libnetcdf``. `PR 34 `__ -* Reactivated the parallel processing code in the Amber parameter/topology parser. +* Reactivated the parallel processing code in the Amber parameter/topology parser. This significantly speeds up reading and writing of Amber parameter/topology files. -* Fixed compile issues with some MacOS compilers using the C++ 2017 standard, when +* Fixed compile issues with some MacOS compilers using the C++ 2017 standard, when ``std::unary_function`` has been removed. * Fixed the lookup of Gromacs wildcard dihedrals of the form ``A-*-*-D``. @@ -33,7 +47,7 @@ organisation on `GitHub `__. Note that we don't yet have support for these in the molecular mechanic engine or the openmm converter, so they can only currently be read and written. -* Added a developer check for when the version number has changed, so that +* Added a developer check for when the version number has changed, so that people compiling manually know when they have to rebuild from scratch. diff --git a/version.txt b/version.txt index 269a76a21..d32fa3e73 100644 --- a/version.txt +++ b/version.txt @@ -1 +1 @@ -2023.2.1 +2023.2.2