diff --git a/CHANGELOG.md b/CHANGELOG.md index 77fe29b8a47d3d2d560e320ddfe79261d7c9ee17..9d40cc7865b733e1fde3e95323cb8dc31588bdfe 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -1,3 +1,11 @@ +Changes in Release 3.1.1 +================================================================================= + +* `run_af2` Python package: + * Adapt to new AF2 versioning scheme + * Fallback for picking up the Singularity image automatically + + Changes in Release 3.1.0 ================================================================================= diff --git a/run_af2/src/run_af2/run_singularity.py b/run_af2/src/run_af2/run_singularity.py index 1fe4bd23094ebdde35020181da4f31c3321c5583..e55a9b3022a3f70d1306400b0b789415955b8c6d 100644 --- a/run_af2/src/run_af2/run_singularity.py +++ b/run_af2/src/run_af2/run_singularity.py @@ -179,7 +179,9 @@ def _assemble_singularity_call( # pylint: disable=too-many-arguments def _determine_af2_image(af2_image_dir): """Select an image from a given directory. File name of the images need to be of form alphafold-<YYYY-MM-DD>.sif. The path to the latest image will be - returned, determined by the '<YYYY-MM-DD>' component of the file name.""" + returned, determined by the '<YYYY-MM-DD>' component of the file name. If + the file name is of different form, an arbitrary file ending with '.sif' + will be used.""" lst_mtch = "0000-00-00" af2_path = "" af2_files = os.listdir(af2_image_dir) @@ -194,6 +196,8 @@ def _determine_af2_image(af2_image_dir): if mtch.group(1) > lst_mtch: af2_path = af2_file lst_mtch = mtch.group(1) + elif af2_file.endswith(".sif"): + af2_path = af2_file af2_path = os.path.join(af2_image_dir, af2_path) return af2_path