diff --git a/CHANGELOG.md b/CHANGELOG.md index d3ddb5a67273e3de1e21c0b90348806b0ac032cd..9e98c059bae823d2cdf724635ba5d55e49a9e80e 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -1,8 +1,16 @@ +Changes in Release 3.0.0 +================================================================================= + +* `run_af2` Python package: + * Prepare to run AF2 pipeline 2.2.0 + * Remove option `--is-prokaryote-list` + + Changes in Release 2.2.0 ================================================================================= * `run_af2` Python package: - * add command line options `--use-precomputed-msas`, `--no-run-relax` and + * Add command line options `--use-precomputed-msas`, `--no-run-relax` and `--use-gpu-relax` diff --git a/run_af2/bin/submit-af2 b/run_af2/bin/submit-af2 index 014b8b8ff3d4e094d4f0a4c77144c676bb668532..1108268550d0ef516691276e68bbb7a8c3ff4874 100755 --- a/run_af2/bin/submit-af2 +++ b/run_af2/bin/submit-af2 @@ -29,7 +29,6 @@ if test $# -lt 2; then echo "usage: submit-af2 [--use-gpu]" echo " [--db-preset {reduced_dbs,full_dbs}]" echo " [--model-preset {monomer,monomer_casp14,monomer_ptm,multimer}]" - echo " [--is-prokaryote-list <bool>,<bool>,...]" echo " [--max-template-date YYYY-MM-DD]" echo " <OUTPUT DIR> <FASTA FILE> [<FASTA FILE> ...]" exit 1 @@ -56,11 +55,6 @@ for i in 1 2 3 4 5; do shift AF_PIPELINE_PARAM="${AF_PIPELINE_PARAM} --model-preset ${1}" shift - else if test x"${1}" = x"--is-prokaryote-list"; then - shift - AF_PIPELINE_PARAM="${AF_PIPELINE_PARAM} --is-prokaryote-list ${1}" - shift - fi fi fi fi diff --git a/run_af2/src/run_af2/_shared.py b/run_af2/src/run_af2/_shared.py index 577ec12bbd016bfca4dd32ceb13b71b4485e0c78..5671bb34db78f50d862ac12d026db5ccda9d29f1 100644 --- a/run_af2/src/run_af2/_shared.py +++ b/run_af2/src/run_af2/_shared.py @@ -110,16 +110,6 @@ def parse_af2_arguments(parser): + "AF2 pipeline.", default="monomer", ) - af2_group.add_argument( - "-i", - "--is-prokaryote-list", - type=str, - help="For the multimer model, declare sequences to by prokaryotic or " - + "not. Goes by true/ false, needs to be listed for every input FASTA " - + "as a list.", - metavar="<true|false>,<true|false>,...", - default=None, - ) af2_group.add_argument( "--use-precomputed-msas", action="store_true", @@ -254,16 +244,6 @@ def parse_af2_arguments(parser): flush=True, ) - # check that --is-prokaryote-list has as many values as sequence files - if opts.is_prokaryote_list is not None: - if opts.is_prokaryote_list.count(",") + 1 != len(opts.fasta_files): - print( - "Number of values for '--is-prokaryote-list' does not match " - + "the number of FASTA files. Aborting.", - file=sys.stderr, - ) - sys.exit(1) - if opts.singularity_image is not None: if not os.path.exists(opts.singularity_image): print( diff --git a/run_af2/src/run_af2/run_singularity.py b/run_af2/src/run_af2/run_singularity.py index 24af0d08ced100999eba6c68c084d94613d7c562..66b5542b59044ee9ebb7534658683035064db2e0 100644 --- a/run_af2/src/run_af2/run_singularity.py +++ b/run_af2/src/run_af2/run_singularity.py @@ -116,7 +116,6 @@ def _assemble_singularity_call( # pylint: disable=too-many-arguments use_gpu, db_preset, model_preset, - is_prokaryote_list, use_precomputed_msas, no_run_relax, use_gpu_relax, @@ -156,8 +155,6 @@ def _assemble_singularity_call( # pylint: disable=too-many-arguments "--logtostderr", ] ) - if is_prokaryote_list is not None: - snglrty_cmd.append(f"--is_prokaryote_list={is_prokaryote_list}") bool_args = { "use_precomputed_msas": use_precomputed_msas, @@ -208,7 +205,6 @@ def run_af2_singularity_image( # pylint: disable=too-many-arguments use_gpu=False, db_preset="full_dbs", model_preset="monomer", - is_prokaryote_list=None, use_precomputed_msas=False, no_run_relax=False, use_gpu_relax=True, @@ -273,11 +269,6 @@ def run_af2_singularity_image( # pylint: disable=too-many-arguments :param model_preset: Model configuration - corresponds to the model_preset parameter in AF2. :type model_preset: :class:`str` - :param is_prokaryote_list: For the multimer model, mark sequences as - prokaryotic. Corresponds to the - is_prokaryote_list parameter in AF2. - :type is_prokaryote_list: :class:`str` like needed by AF2, e.g. - "true,false,true" :param use_precomputed_msas: Use existing MSAs from cwd. Corresponds to the use_precomputed_msas parameter in AF2. :type use_precomputed_msas: :class:`bool` @@ -416,7 +407,6 @@ def run_af2_singularity_image( # pylint: disable=too-many-arguments use_gpu, db_preset, model_preset, - is_prokaryote_list, use_precomputed_msas, no_run_relax, use_gpu_relax, @@ -488,7 +478,6 @@ def main(): opts.use_gpu, opts.db_preset, opts.model_preset, - opts.is_prokaryote_list, opts.use_precomputed_msas, opts.no_run_relax, opts.use_gpu_relax,