diff --git a/utils/pdbfixer-plugin/.bumpversion.cfg b/utils/pre-process/structure-changes/pdbfixer-tool/.bumpversion.cfg similarity index 100% rename from utils/pdbfixer-plugin/.bumpversion.cfg rename to utils/pre-process/structure-changes/pdbfixer-tool/.bumpversion.cfg diff --git a/utils/pdbfixer-plugin/.dockerignore b/utils/pre-process/structure-changes/pdbfixer-tool/.dockerignore similarity index 100% rename from utils/pdbfixer-plugin/.dockerignore rename to utils/pre-process/structure-changes/pdbfixer-tool/.dockerignore diff --git a/utils/pdbfixer-plugin/.gitignore b/utils/pre-process/structure-changes/pdbfixer-tool/.gitignore similarity index 100% rename from utils/pdbfixer-plugin/.gitignore rename to utils/pre-process/structure-changes/pdbfixer-tool/.gitignore diff --git a/utils/pdbfixer-plugin/CHANGELOG.md b/utils/pre-process/structure-changes/pdbfixer-tool/CHANGELOG.md similarity index 100% rename from utils/pdbfixer-plugin/CHANGELOG.md rename to utils/pre-process/structure-changes/pdbfixer-tool/CHANGELOG.md diff --git a/utils/pdbfixer-plugin/Dockerfile b/utils/pre-process/structure-changes/pdbfixer-tool/Dockerfile similarity index 89% rename from utils/pdbfixer-plugin/Dockerfile rename to utils/pre-process/structure-changes/pdbfixer-tool/Dockerfile index 7111a1a9..ca2a8886 100644 --- a/utils/pdbfixer-plugin/Dockerfile +++ b/utils/pre-process/structure-changes/pdbfixer-tool/Dockerfile @@ -1,4 +1,4 @@ -# docker build -f Dockerfile -t mrbrandonwalker/pdbfixer . +# docker build -f Dockerfile -t polusai/pdbfixer-tool:0.1.0 . FROM condaforge/mambaforge # pdbfixer not installable with poetry diff --git a/utils/pdbfixer-plugin/README.md b/utils/pre-process/structure-changes/pdbfixer-tool/README.md similarity index 100% rename from utils/pdbfixer-plugin/README.md rename to utils/pre-process/structure-changes/pdbfixer-tool/README.md diff --git a/utils/pdbfixer-plugin/VERSION b/utils/pre-process/structure-changes/pdbfixer-tool/VERSION similarity index 100% rename from utils/pdbfixer-plugin/VERSION rename to utils/pre-process/structure-changes/pdbfixer-tool/VERSION diff --git a/utils/pre-process/structure-changes/pdbfixer-tool/build-docker.sh b/utils/pre-process/structure-changes/pdbfixer-tool/build-docker.sh new file mode 100644 index 00000000..fe5c781d --- /dev/null +++ b/utils/pre-process/structure-changes/pdbfixer-tool/build-docker.sh @@ -0,0 +1,4 @@ +#!/bin/bash + +version=$( None: def test_cwl_pdb_fixer() -> None: """Test the pdbfixer function in cwltool.""" - cwl_file = Path("pdb_fixer.cwl") + cwl_file = Path("pdb_fixer_0.1.0.cwl") input_to_props = parse_cwl_arguments(cwl_file) input_pdb_path = "1msn_protein.pdb" input_pdb_path = str(Path(__file__).resolve().parent / Path(input_pdb_path)) @@ -60,7 +60,7 @@ def test_cwl_pdb_fixer() -> None: input_to_props["input_helper_pdb_path"]["path"] = input_helper_pdb_path input_to_props["input_helper_pdb_path"]["class"] = "File" input_to_props["output_pdb_path"] = "output.pdb" - input_yaml_path = Path("pdb_fixer.yml") + input_yaml_path = Path("pdb_fixer_0.1.0.yml") create_input_yaml(input_to_props, input_yaml_path) stdout, stderr = call_cwltool(cwl_file, input_yaml_path)