diff --git a/src/openfe_analysis/__init__.py b/src/openfe_analysis/__init__.py index 01c2bd8..b65c451 100644 --- a/src/openfe_analysis/__init__.py +++ b/src/openfe_analysis/__init__.py @@ -1,5 +1,5 @@ from ._version import __version__ # isort: skip -from . import cli, rmsd +from . import rmsd from .reader import FEReader from .transformations import ( Aligner, diff --git a/src/openfe_analysis/cli.py b/src/openfe_analysis/cli.py deleted file mode 100644 index c45c540..0000000 --- a/src/openfe_analysis/cli.py +++ /dev/null @@ -1,29 +0,0 @@ -import json -import pathlib - -import click - -from . import rmsd - - -@click.group() -def cli(): - pass - - -@cli.command(name="RFE_analysis") -@click.argument( - "loc", - type=click.Path( - exists=True, readable=True, file_okay=False, dir_okay=True, path_type=pathlib.Path - ), -) -@click.argument("output", type=click.Path(writable=True, dir_okay=False, path_type=pathlib.Path)) -def rfe_analysis(loc, output): - pdb = loc / "hybrid_system.pdb" - trj = loc / "simulation.nc" - - data = rmsd.gather_rms_data(pdb, trj) - - with click.open_file(output, "w") as f: - f.write(json.dumps(data))