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add dockerfile and folding studio cli
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from pathlib import Path
import pytest
@pytest.fixture(scope="module")
def tmp_files(tmp_directory: Path, tmp_files: dict):
files = {
"invalid_template": tmp_directory / "template.txt",
"valid_template": tmp_directory / "template.cif",
"valid_template_2": tmp_directory / "template_2.cif",
"valid_template_3": tmp_directory / "7si2_chothia_CGF.cif",
"valid_template_4": tmp_directory / "7xd2_chothia_CGF.cif",
"invalid_msa": tmp_directory / "msa.txt",
"valid_msa_sto": tmp_directory / "msa.sto",
"valid_msa_a3m": tmp_directory / "msa.a3m",
"invalid_initial_guess": tmp_directory / "ig.txt",
"valid_initial_guess": tmp_directory / "ig.cif",
"invalid_templates_masks": tmp_directory / "ab_ag_masks_nok.txt",
"valid_batch_file_csv": tmp_directory / "batch_config.csv",
"valid_batch_file_json": tmp_directory / "batch_config.json",
"metadata_file": tmp_directory / "submission_metadata.json",
}
for path in files.values():
path.touch()
tmp_files.update(files)
yield tmp_files
@pytest.fixture()
def valid_templates_masks():
return Path(__file__).parent / "data/ab_ag_masks_ok.json"