Changes needed for the 2023.2.2 release

.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 }}

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}"

doc/source/changelog.rst

@@ -12,17 +12,31 @@ Development was migrated into the
 `OpenBioSim <https://github.com/openbiosim>`__
 organisation on `GitHub <https://github.com/openbiosim/sire>`__.
 
+`2023.2.2 <https://github.com/openbiosim/sire/compare/2023.2.1...2023.2.2>`__ - April 2023
+------------------------------------------------------------------------------------------
+
+* Fixed random crashes when loading Amber PRMTOP files when parallelisation
+  was enabled. `PR 45 - fix_44 <https://github.com/OpenBioSim/sire/pull/45>`__
+
+* Fixed failure to read an Amber PRMTOP file when no atom names or residues names
+  are set. `PR 43 - fix_42 <https://github.com/OpenBioSim/sire/pull/43>`__
+
+* 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 <https://github.com/openbiosim/sire/compare/2023.2.0...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 <https://github.com/OpenBioSim/sire/pull/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 <https://github.com/openbiosim/sire>`__.
   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.
 
 

version.txt

@@ -1 +1 @@
-2023.2.1
+2023.2.2