diff --git a/.devcontainer/Dockerfile b/.devcontainer/Dockerfile index 506050c..d9fa5ff 100644 --- a/.devcontainer/Dockerfile +++ b/.devcontainer/Dockerfile @@ -9,7 +9,9 @@ ENV https_proxy=http://a100-internal.yaoyy.moe:10089 ENV all_proxy=http://a100-internal.yaoyy.moe:10089 ENV GITHUB_ROSETTA_TEST=YES -RUN apt-get update -y && apt-get install git curl wget -y +RUN apt-get update -y && apt-get install git curl wget -y \ + && apt-get clean \ + && rm -rf /var/lib/apt/lists/* RUN python -m pip config set global.index-url https://mirrors.bfsu.edu.cn/pypi/web/simple \ && python -m pip install --no-cache-dir --upgrade pip \ diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index ad42d53..9e85c8d 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -19,7 +19,6 @@ jobs: - "3.10" - "3.11" - "3.12" - - "3.13" uses: YaoYinYing/action-python/.github/workflows/validation.yml@v7.3.1-post-6 with: diff --git a/README.md b/README.md index 5cf0875..da0d741 100644 --- a/README.md +++ b/README.md @@ -147,6 +147,8 @@ print(f"Full Path: {rosetta_binary.full_path}") ### Wrapping the Rosetta ```python +# Imports +from RosettaPy import Rosetta, RosettaScriptsVariableGroup, RosettaEnergyUnitAnalyser, # Create a Rosetta object with the desired parameters rosetta = Rosetta( @@ -161,8 +163,8 @@ rosetta = Rosetta( job_id=..., ) -# Create tasks for each variant -tasks = [ +# Run with the Rosetta tasks +tasks = [ # Create tasks for each variant { "rsv": RosettaScriptsVariableGroup.from_dict( { @@ -177,9 +179,13 @@ tasks = [ for variant in variants ] -# Run the Rosetta tasks +# Run the tasks rosetta.run(inputs=tasks) +# Or create a distributed runs with structure labels (-nstruct) +options=[...] # Passing an optional list of options that will be used to all structure models +rosetta.run(nstruct=nstruct, inputs=options) + # Analyze the results analyser = RosettaEnergyUnitAnalyser(score_file=rosetta.output_scorefile_dir) best_hit = analyser.best_decoy @@ -191,7 +197,7 @@ print(analyser.df.sort_values(by=analyser.score_term)) print("-" * 79) -print(f'Best Hit on this Rosetta run: {best_hit["decoy"]} - {best_hit["score"]}: {pdb_path}') +print(f'Best Hit on this run: {best_hit["decoy"]} - {best_hit["score"]}: {pdb_path}') # ``` diff --git a/pyproject.toml b/pyproject.toml index e944de3..527eb0b 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -21,7 +21,6 @@ classifiers = [ "Programming Language :: Python :: 3.10", "Programming Language :: Python :: 3.11", "Programming Language :: Python :: 3.12", - "Programming Language :: Python :: 3.13" ] requires-python = ">=3.8" dynamic = ["version"]